diff options
| author | Henrik Rydberg <rydberg@euromail.se> | 2011-10-08 20:30:28 +0200 |
|---|---|---|
| committer | Henrik Rydberg <rydberg@euromail.se> | 2011-10-08 20:30:28 +0200 |
| commit | 5df79c53745fde5d6c3340a2979b1429cd5892c1 (patch) | |
| tree | 1a81af141708b826e9c61e8a04019994fcca8298 /src/labat | |
Initial import of htcd system 1.0
Signed-off-by: Henrik Rydberg <rydberg@euromail.se>
Diffstat (limited to 'src/labat')
| -rw-r--r-- | src/labat/README | 49 | ||||
| -rw-r--r-- | src/labat/adensin.dat | 0 | ||||
| -rw-r--r-- | src/labat/adensout.dat | 402 | ||||
| -rw-r--r-- | src/labat/apotin.dat | 0 | ||||
| -rw-r--r-- | src/labat/apotout.dat | 402 | ||||
| -rw-r--r-- | src/labat/aprtout.dat | 1175 | ||||
| -rw-r--r-- | src/labat/atomctrl.dat | 15 | ||||
| -rw-r--r-- | src/labat/atomdens.dat | 401 | ||||
| -rw-r--r-- | src/labat/atomlab.cc | 187 | ||||
| -rw-r--r-- | src/labat/deriv.f | 65 | ||||
| -rw-r--r-- | src/labat/exchen.f | 21 | ||||
| -rw-r--r-- | src/labat/exchpt.f | 33 | ||||
| -rw-r--r-- | src/labat/gcor.f | 15 | ||||
| -rw-r--r-- | src/labat/gga.f | 45 | ||||
| -rw-r--r-- | src/labat/ggaec.f | 43 | ||||
| -rw-r--r-- | src/labat/ggaexc.f | 76 | ||||
| -rw-r--r-- | src/labat/ggauc.f | 96 | ||||
| -rw-r--r-- | src/labat/ggauxc.f | 82 | ||||
| -rw-r--r-- | src/labat/grabgr.f | 32 | ||||
| -rw-r--r-- | src/labat/grad.f | 26 | ||||
| -rw-r--r-- | src/labat/labat.f | 587 | ||||
| -rw-r--r-- | src/labat/laplac.f | 41 | ||||
| -rw-r--r-- | src/labat/laplac2.f | 11 | ||||
| -rw-r--r-- | src/labat/ldaec.f | 21 | ||||
| -rw-r--r-- | src/labat/ldauc.f | 32 | ||||
| -rw-r--r-- | src/labat/resten.f | 634 | ||||
| -rw-r--r-- | src/labat/spline.f | 34 | ||||
| -rw-r--r-- | src/labat/splint.f | 37 |
28 files changed, 4562 insertions, 0 deletions
diff --git a/src/labat/README b/src/labat/README new file mode 100644 index 0000000..96c3006 --- /dev/null +++ b/src/labat/README | |||
| @@ -0,0 +1,49 @@ | |||
| 1 | |||
| 2 | KORT BESKRIVNING AV 'labat' | ||
| 3 | =========================== | ||
| 4 | |||
| 5 | Indata ('atomctrl.dat') foer Al till 'labat' (Boer vara identisk med | ||
| 6 | tidigare versioner). | ||
| 7 | |||
| 8 | 13 0 | ||
| 9 | 10 40 0.2000 | ||
| 10 | 0.5000 0.00001 0.005 | ||
| 11 | 30 0 0 0 | ||
| 12 | 5 2 0<--------------- 0, 1 & 2 foer respektive: lda, barth-hedin & GGA | ||
| 13 | 100 -84.5000 1 1 0 (knapp finns redan) | ||
| 14 | 200 -16.2450 1 1 0 | ||
| 15 | 210 -5.3356 3 1 0 | ||
| 16 | 300 -0.7812 1 1 0 | ||
| 17 | 310 -0.2312 1 1 0 | ||
| 18 | 100 -84.5000 1 1 0 | ||
| 19 | 200 -16.2450 1 1 0 | ||
| 20 | 210 -5.3356 3 1 0 | ||
| 21 | 300 -0.7812 1 1 0 | ||
| 22 | 310 -0.2312 0 1 0 | ||
| 23 | |||
| 24 | |||
| 25 | Skall ge foeljande resultat: | ||
| 26 | (De utdata filer som finns i biblioteket aer fraan LDA-exemplet nedan) | ||
| 27 | |||
| 28 | LDA | ||
| 29 | |||
| 30 | Total energy starts | ||
| 31 | iter: 22 total ch: 13.00 total en: -241.3129 | ||
| 32 | Coulomb potential | ||
| 33 | NEW ITERATION | ||
| 34 | |||
| 35 | GGA | ||
| 36 | |||
| 37 | Total energy starts | ||
| 38 | iter: 22 total ch: 13.00 total en: -242.3491 | ||
| 39 | Coulomb potential | ||
| 40 | NEW ITERATION | ||
| 41 | Note: the following IEEE floating-point arithmetic exceptions | ||
| 42 | occurred and were never cleared; see ieee_flags(3M): | ||
| 43 | Inexact; Underflow; | ||
| 44 | Sun's implementation of IEEE arithmetic is discussed in | ||
| 45 | the Numerical Computation Guide. | ||
| 46 | |||
| 47 | Inte saa snyggt med flyttalsfelen, men ... | ||
| 48 | |||
| 49 | Utdatafilerna aer de som finns i detta bibliotek (samma som tidigare). \ No newline at end of file | ||
diff --git a/src/labat/adensin.dat b/src/labat/adensin.dat new file mode 100644 index 0000000..e69de29 --- /dev/null +++ b/src/labat/adensin.dat | |||
diff --git a/src/labat/adensout.dat b/src/labat/adensout.dat new file mode 100644 index 0000000..7432734 --- /dev/null +++ b/src/labat/adensout.dat | |||
| @@ -0,0 +1,402 @@ | |||
| 1 | 23 z,ion: 13. 0. jblock,nbl,c: 10 40 0.2000000 | ||
| 2 | -0.1300000E+02 0.0000000E+00 0.0000000E+00 0.1388390E+04 0.0000000E+00 | ||
| 3 | -0.2595549E+05 -0.2603599E+05 -0.2603598E+05 0.1388390E+04 0.5000000E-03 | ||
| 4 | -0.1295549E+05 -0.1300223E+05 -0.1300222E+05 0.1370416E+04 0.1000000E-02 | ||
| 5 | -0.8622160E+04 -0.8657409E+04 -0.8657408E+04 0.1352672E+04 0.1500000E-02 | ||
| 6 | -0.6455499E+04 -0.6484424E+04 -0.6484424E+04 0.1335159E+04 0.2000000E-02 | ||
| 7 | -0.5155505E+04 -0.5180875E+04 -0.5180875E+04 0.1317873E+04 0.2500000E-02 | ||
| 8 | -0.4288846E+04 -0.4311748E+04 -0.4311748E+04 0.1300813E+04 0.3000000E-02 | ||
| 9 | -0.3669807E+04 -0.3690957E+04 -0.3690957E+04 0.1283975E+04 0.3500000E-02 | ||
| 10 | -0.3205532E+04 -0.3225349E+04 -0.3225349E+04 0.1267356E+04 0.4000000E-02 | ||
| 11 | -0.2844432E+04 -0.2863203E+04 -0.2863204E+04 0.1250953E+04 0.4500000E-02 | ||
| 12 | -0.2555556E+04 -0.2573482E+04 -0.2573482E+04 0.1234765E+04 0.5000000E-02 | ||
| 13 | -0.2319206E+04 -0.2336431E+04 -0.2336432E+04 0.1218787E+04 0.5500000E-02 | ||
| 14 | -0.2122252E+04 -0.2138886E+04 -0.2138887E+04 0.1203018E+04 0.6000000E-02 | ||
| 15 | -0.1955601E+04 -0.1971728E+04 -0.1971729E+04 0.1187454E+04 0.6500000E-02 | ||
| 16 | -0.1812762E+04 -0.1828448E+04 -0.1828448E+04 0.1172094E+04 0.7000000E-02 | ||
| 17 | -0.1688971E+04 -0.1704268E+04 -0.1704268E+04 0.1156933E+04 0.7500000E-02 | ||
| 18 | -0.1580658E+04 -0.1595610E+04 -0.1595610E+04 0.1141971E+04 0.8000000E-02 | ||
| 19 | -0.1485089E+04 -0.1499732E+04 -0.1499732E+04 0.1127204E+04 0.8500000E-02 | ||
| 20 | -0.1400144E+04 -0.1414506E+04 -0.1414507E+04 0.1112629E+04 0.9000000E-02 | ||
| 21 | -0.1324143E+04 -0.1338250E+04 -0.1338250E+04 0.1098245E+04 0.9500000E-02 | ||
| 22 | -0.1255747E+04 -0.1269619E+04 -0.1269619E+04 0.1084048E+04 0.1000000E-01 | ||
| 23 | -0.1193866E+04 -0.1207523E+04 -0.1207523E+04 0.1070036E+04 0.1050000E-01 | ||
| 24 | -0.1137615E+04 -0.1151072E+04 -0.1151072E+04 0.1056208E+04 0.1100000E-01 | ||
| 25 | -0.1086258E+04 -0.1099528E+04 -0.1099528E+04 0.1042559E+04 0.1150000E-01 | ||
| 26 | -0.1039185E+04 -0.1052280E+04 -0.1052281E+04 0.1029089E+04 0.1200000E-01 | ||
| 27 | -0.9958791E+03 -0.1008811E+04 -0.1008812E+04 0.1015795E+04 0.1250000E-01 | ||
| 28 | -0.9559090E+03 -0.9686865E+03 -0.9686870E+03 0.1002675E+04 0.1300000E-01 | ||
| 29 | -0.9189016E+03 -0.9315332E+03 -0.9315337E+03 0.9897252E+03 0.1350000E-01 | ||
| 30 | -0.8845416E+03 -0.8970348E+03 -0.8970353E+03 0.9769449E+03 0.1400000E-01 | ||
| 31 | -0.8525533E+03 -0.8649147E+03 -0.8649152E+03 0.9643314E+03 0.1450000E-01 | ||
| 32 | -0.8227014E+03 -0.8349372E+03 -0.8349377E+03 0.9518826E+03 0.1500000E-01 | ||
| 33 | -0.7947774E+03 -0.8068931E+03 -0.8068936E+03 0.9395963E+03 0.1550000E-01 | ||
| 34 | -0.7686024E+03 -0.7806030E+03 -0.7806036E+03 0.9274705E+03 0.1600000E-01 | ||
| 35 | -0.7440157E+03 -0.7559058E+03 -0.7559063E+03 0.9155030E+03 0.1650000E-01 | ||
| 36 | -0.7208790E+03 -0.7326628E+03 -0.7326633E+03 0.9036917E+03 0.1700000E-01 | ||
| 37 | -0.6990662E+03 -0.7107476E+03 -0.7107481E+03 0.8920347E+03 0.1750000E-01 | ||
| 38 | -0.6784689E+03 -0.6900513E+03 -0.6900518E+03 0.8805299E+03 0.1800000E-01 | ||
| 39 | -0.6589867E+03 -0.6704735E+03 -0.6704740E+03 0.8691753E+03 0.1850000E-01 | ||
| 40 | -0.6405335E+03 -0.6519276E+03 -0.6519282E+03 0.8579690E+03 0.1900000E-01 | ||
| 41 | -0.6230283E+03 -0.6343326E+03 -0.6343331E+03 0.8469091E+03 0.1950000E-01 | ||
| 42 | -0.6064018E+03 -0.6176191E+03 -0.6176196E+03 0.8359936E+03 0.2000000E-01 | ||
| 43 | -0.5755291E+03 -0.5865791E+03 -0.5865796E+03 0.8145883E+03 0.2100000E-01 | ||
| 44 | -0.5474761E+03 -0.5583670E+03 -0.5583675E+03 0.7937385E+03 0.2200000E-01 | ||
| 45 | -0.5218688E+03 -0.5326084E+03 -0.5326089E+03 0.7734297E+03 0.2300000E-01 | ||
| 46 | -0.4984078E+03 -0.5090028E+03 -0.5090033E+03 0.7536478E+03 0.2400000E-01 | ||
| 47 | -0.4768298E+03 -0.4872860E+03 -0.4872865E+03 0.7343792E+03 0.2500000E-01 | ||
| 48 | -0.4569235E+03 -0.4672462E+03 -0.4672466E+03 0.7156106E+03 0.2600000E-01 | ||
| 49 | -0.4384975E+03 -0.4486914E+03 -0.4486919E+03 0.6973290E+03 0.2700000E-01 | ||
| 50 | -0.4213989E+03 -0.4314685E+03 -0.4314689E+03 0.6795216E+03 0.2800000E-01 | ||
| 51 | -0.4054850E+03 -0.4154341E+03 -0.4154346E+03 0.6621763E+03 0.2900000E-01 | ||
| 52 | -0.3906428E+03 -0.4004751E+03 -0.4004756E+03 0.6452810E+03 0.3000000E-01 | ||
| 53 | -0.3767633E+03 -0.3864822E+03 -0.3864826E+03 0.6288239E+03 0.3100000E-01 | ||
| 54 | -0.3637615E+03 -0.3733700E+03 -0.3733704E+03 0.6127938E+03 0.3200000E-01 | ||
| 55 | -0.3515527E+03 -0.3610536E+03 -0.3610541E+03 0.5971795E+03 0.3300000E-01 | ||
| 56 | -0.3400718E+03 -0.3494678E+03 -0.3494682E+03 0.5819701E+03 0.3400000E-01 | ||
| 57 | -0.3292517E+03 -0.3385452E+03 -0.3385456E+03 0.5671553E+03 0.3500000E-01 | ||
| 58 | -0.3190419E+03 -0.3282353E+03 -0.3282357E+03 0.5527246E+03 0.3600000E-01 | ||
| 59 | -0.3093885E+03 -0.3184839E+03 -0.3184843E+03 0.5386682E+03 0.3700000E-01 | ||
| 60 | -0.3002519E+03 -0.3092515E+03 -0.3092519E+03 0.5249762E+03 0.3800000E-01 | ||
| 61 | -0.2915882E+03 -0.3004938E+03 -0.3004942E+03 0.5116393E+03 0.3900000E-01 | ||
| 62 | -0.2833661E+03 -0.2921795E+03 -0.2921799E+03 0.4986481E+03 0.4000000E-01 | ||
| 63 | -0.2755491E+03 -0.2842721E+03 -0.2842724E+03 0.4859937E+03 0.4100000E-01 | ||
| 64 | -0.2681122E+03 -0.2767465E+03 -0.2767468E+03 0.4736674E+03 0.4200000E-01 | ||
| 65 | -0.2610252E+03 -0.2695722E+03 -0.2695725E+03 0.4616606E+03 0.4300000E-01 | ||
| 66 | -0.2542678E+03 -0.2627292E+03 -0.2627295E+03 0.4499649E+03 0.4400000E-01 | ||
| 67 | -0.2478145E+03 -0.2561915E+03 -0.2561919E+03 0.4385724E+03 0.4500000E-01 | ||
| 68 | -0.2416489E+03 -0.2499431E+03 -0.2499434E+03 0.4274751E+03 0.4600000E-01 | ||
| 69 | -0.2357492E+03 -0.2439618E+03 -0.2439621E+03 0.4166653E+03 0.4700000E-01 | ||
| 70 | -0.2301022E+03 -0.2382345E+03 -0.2382347E+03 0.4061357E+03 0.4800000E-01 | ||
| 71 | -0.2246890E+03 -0.2327421E+03 -0.2327424E+03 0.3958788E+03 0.4900000E-01 | ||
| 72 | -0.2194988E+03 -0.2274741E+03 -0.2274743E+03 0.3858877E+03 0.5000000E-01 | ||
| 73 | -0.2145153E+03 -0.2224138E+03 -0.2224140E+03 0.3761553E+03 0.5100000E-01 | ||
| 74 | -0.2097297E+03 -0.2175525E+03 -0.2175527E+03 0.3666751E+03 0.5200000E-01 | ||
| 75 | -0.2051276E+03 -0.2128759E+03 -0.2128761E+03 0.3574404E+03 0.5300000E-01 | ||
| 76 | -0.2007019E+03 -0.2083766E+03 -0.2083768E+03 0.3484449E+03 0.5400000E-01 | ||
| 77 | -0.1964400E+03 -0.2040421E+03 -0.2040423E+03 0.3396823E+03 0.5500000E-01 | ||
| 78 | -0.1923359E+03 -0.1998664E+03 -0.1998666E+03 0.3311466E+03 0.5600000E-01 | ||
| 79 | -0.1883786E+03 -0.1958384E+03 -0.1958385E+03 0.3228319E+03 0.5700000E-01 | ||
| 80 | -0.1845630E+03 -0.1919531E+03 -0.1919532E+03 0.3147325E+03 0.5800000E-01 | ||
| 81 | -0.1808793E+03 -0.1882005E+03 -0.1882006E+03 0.3068428E+03 0.5900000E-01 | ||
| 82 | -0.1773235E+03 -0.1845771E+03 -0.1845772E+03 0.2991574E+03 0.6000000E-01 | ||
| 83 | -0.1705632E+03 -0.1776836E+03 -0.1776837E+03 0.2843782E+03 0.6200000E-01 | ||
| 84 | -0.1642440E+03 -0.1712338E+03 -0.1712338E+03 0.2703541E+03 0.6400000E-01 | ||
| 85 | -0.1583165E+03 -0.1651794E+03 -0.1651794E+03 0.2570466E+03 0.6600000E-01 | ||
| 86 | -0.1527544E+03 -0.1594933E+03 -0.1594932E+03 0.2444189E+03 0.6800000E-01 | ||
| 87 | -0.1475181E+03 -0.1541359E+03 -0.1541358E+03 0.2324363E+03 0.7000000E-01 | ||
| 88 | -0.1425878E+03 -0.1490873E+03 -0.1490871E+03 0.2210658E+03 0.7200000E-01 | ||
| 89 | -0.1379313E+03 -0.1443151E+03 -0.1443149E+03 0.2102760E+03 0.7400000E-01 | ||
| 90 | -0.1335335E+03 -0.1398043E+03 -0.1398041E+03 0.2000373E+03 0.7600000E-01 | ||
| 91 | -0.1293678E+03 -0.1355281E+03 -0.1355278E+03 0.1903216E+03 0.7800000E-01 | ||
| 92 | -0.1254229E+03 -0.1314751E+03 -0.1314748E+03 0.1811020E+03 0.8000000E-01 | ||
| 93 | -0.1216763E+03 -0.1276228E+03 -0.1276224E+03 0.1723534E+03 0.8200000E-01 | ||
| 94 | -0.1181193E+03 -0.1239626E+03 -0.1239621E+03 0.1640515E+03 0.8400000E-01 | ||
| 95 | -0.1147332E+03 -0.1204754E+03 -0.1204749E+03 0.1561737E+03 0.8600000E-01 | ||
| 96 | -0.1115112E+03 -0.1171545E+03 -0.1171540E+03 0.1486982E+03 0.8800000E-01 | ||
| 97 | -0.1084373E+03 -0.1139839E+03 -0.1139833E+03 0.1416045E+03 0.9000000E-01 | ||
| 98 | -0.1055064E+03 -0.1109583E+03 -0.1109576E+03 0.1348732E+03 0.9200000E-01 | ||
| 99 | -0.1027046E+03 -0.1080640E+03 -0.1080632E+03 0.1284857E+03 0.9400000E-01 | ||
| 100 | -0.1000279E+03 -0.1052968E+03 -0.1052960E+03 0.1224246E+03 0.9600000E-01 | ||
| 101 | -0.9746453E+02 -0.1026449E+03 -0.1026440E+03 0.1166731E+03 0.9800000E-01 | ||
| 102 | -0.9501135E+02 -0.1001051E+03 -0.1001042E+03 0.1112155E+03 0.1000000E+00 | ||
| 103 | -0.9265802E+02 -0.9766714E+02 -0.9766614E+02 0.1060368E+03 0.1020000E+00 | ||
| 104 | -0.9040218E+02 -0.9532851E+02 -0.9532743E+02 0.1011228E+03 0.1040000E+00 | ||
| 105 | -0.8823479E+02 -0.9308017E+02 -0.9307902E+02 0.9645988E+02 0.1060000E+00 | ||
| 106 | -0.8615402E+02 -0.9092026E+02 -0.9091904E+02 0.9203535E+02 0.1080000E+00 | ||
| 107 | -0.8415194E+02 -0.8884081E+02 -0.8883952E+02 0.8783700E+02 0.1100000E+00 | ||
| 108 | -0.8222714E+02 -0.8684041E+02 -0.8683904E+02 0.8385332E+02 0.1120000E+00 | ||
| 109 | -0.8037265E+02 -0.8491201E+02 -0.8491058E+02 0.8007333E+02 0.1140000E+00 | ||
| 110 | -0.7858737E+02 -0.8305453E+02 -0.8305302E+02 0.7648665E+02 0.1160000E+00 | ||
| 111 | -0.7686513E+02 -0.8126175E+02 -0.8126016E+02 0.7308341E+02 0.1180000E+00 | ||
| 112 | -0.7520512E+02 -0.7953283E+02 -0.7953116E+02 0.6985425E+02 0.1200000E+00 | ||
| 113 | -0.7360184E+02 -0.7786223E+02 -0.7786049E+02 0.6679027E+02 0.1220000E+00 | ||
| 114 | -0.7205467E+02 -0.7624934E+02 -0.7624752E+02 0.6388304E+02 0.1240000E+00 | ||
| 115 | -0.7055874E+02 -0.7468921E+02 -0.7468732E+02 0.6112455E+02 0.1260000E+00 | ||
| 116 | -0.6911358E+02 -0.7318138E+02 -0.7317942E+02 0.5850720E+02 0.1280000E+00 | ||
| 117 | -0.6771482E+02 -0.7172144E+02 -0.7171940E+02 0.5602376E+02 0.1300000E+00 | ||
| 118 | -0.6636214E+02 -0.7030904E+02 -0.7030693E+02 0.5366739E+02 0.1320000E+00 | ||
| 119 | -0.6505161E+02 -0.6894022E+02 -0.6893804E+02 0.5143159E+02 0.1340000E+00 | ||
| 120 | -0.6378303E+02 -0.6761476E+02 -0.6761251E+02 0.4931018E+02 0.1360000E+00 | ||
| 121 | -0.6255284E+02 -0.6632897E+02 -0.6632666E+02 0.4729730E+02 0.1380000E+00 | ||
| 122 | -0.6136093E+02 -0.6508333E+02 -0.6508094E+02 0.4538738E+02 0.1400000E+00 | ||
| 123 | -0.5908087E+02 -0.6269912E+02 -0.6269661E+02 0.4185559E+02 0.1440000E+00 | ||
| 124 | -0.5693497E+02 -0.6045311E+02 -0.6045048E+02 0.3867568E+02 0.1480000E+00 | ||
| 125 | -0.5490706E+02 -0.5833048E+02 -0.5832774E+02 0.3581240E+02 0.1520000E+00 | ||
| 126 | -0.5299250E+02 -0.5632548E+02 -0.5632265E+02 0.3323396E+02 0.1560000E+00 | ||
| 127 | -0.5117801E+02 -0.5442476E+02 -0.5442185E+02 0.3091174E+02 0.1600000E+00 | ||
| 128 | -0.4946011E+02 -0.5262454E+02 -0.5262154E+02 0.2881991E+02 0.1640000E+00 | ||
| 129 | -0.4782780E+02 -0.5091357E+02 -0.5091048E+02 0.2693524E+02 0.1680000E+00 | ||
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| 383 | -0.3280884E-07 -0.5715659E-04 -0.1385254E-06 0.2859604E-08 0.1559600E+02 | ||
| 384 | -0.2491523E-07 -0.4329052E-04 -0.1210146E-06 0.2163988E-08 0.1585200E+02 | ||
| 385 | -0.1844174E-07 -0.3281947E-04 -0.1077074E-06 0.1638689E-08 0.1610800E+02 | ||
| 386 | -0.1394203E-07 -0.2490580E-04 -0.9823689E-07 0.1241718E-08 0.1636400E+02 | ||
| 387 | -0.1025218E-07 -0.1891908E-04 -0.9082938E-07 0.9415138E-09 0.1662000E+02 | ||
| 388 | -0.7692438E-08 -0.1438669E-04 -0.8539718E-07 0.7143355E-09 0.1687600E+02 | ||
| 389 | -0.5595531E-08 -0.1095216E-04 -0.8100327E-07 0.5423066E-09 0.1713200E+02 | ||
| 390 | -0.4147089E-08 -0.8347732E-05 -0.7765120E-07 0.4119569E-09 0.1738800E+02 | ||
| 391 | -0.2963576E-08 -0.6371051E-05 -0.7483810E-07 0.3131281E-09 0.1764400E+02 | ||
| 392 | -0.2152832E-08 -0.4869813E-05 -0.7258860E-07 0.2381534E-09 0.1790000E+02 | ||
| 393 | -0.1493862E-08 -0.3728723E-05 -0.7063156E-07 0.1812426E-09 0.1815600E+02 | ||
| 394 | -0.1049466E-08 -0.2860763E-05 -0.6898356E-07 0.1380194E-09 0.1841200E+02 | ||
| 395 | -0.6919968E-09 -0.2200249E-05 -0.6751792E-07 0.1051739E-09 0.1866800E+02 | ||
| 396 | -0.4581243E-09 -0.1696551E-05 -0.6621113E-07 0.8020129E-10 0.1892400E+02 | ||
| 397 | -0.2739404E-09 -0.1314388E-05 -0.6501141E-07 0.6120459E-10 0.1918000E+02 | ||
| 398 | -0.1609299E-09 -0.1017272E-05 -0.6392195E-07 0.4674641E-10 0.1943600E+02 | ||
| 399 | -0.7618943E-10 -0.8068822E-06 -0.6289578E-07 0.3573691E-10 0.1969200E+02 | ||
| 400 | -0.3236183E-10 -0.6020435E-06 -0.6193826E-07 0.2734932E-10 0.1994800E+02 | ||
| 401 | -0.4470313E-11 -0.5522402E-06 -0.6102801E-07 0.2095607E-10 0.2020400E+02 | ||
| 402 | 0.0000000E+00 -0.4950088E-06 -0.6016242E-07 0.1608056E-10 0.2046000E+02 | ||
diff --git a/src/labat/apotin.dat b/src/labat/apotin.dat new file mode 100644 index 0000000..e69de29 --- /dev/null +++ b/src/labat/apotin.dat | |||
diff --git a/src/labat/apotout.dat b/src/labat/apotout.dat new file mode 100644 index 0000000..c8b9361 --- /dev/null +++ b/src/labat/apotout.dat | |||
| @@ -0,0 +1,402 @@ | |||
| 1 | 23 z,ion: 13. 0. jblock,nbl,c: 10 40 0.2000000 | ||
| 2 | 0. -13. 0. 1388.3896 | ||
| 3 | 0.0005 -25955.4876 -26035.9849 1388.3896 | ||
| 4 | 0.001 -12955.4904 -13002.2249 1370.4157 | ||
| 5 | 0.0015 -8622.15995 -8657.40852 1352.67242 | ||
| 6 | 0.002 -6455.49896 -6484.42383 1335.15901 | ||
| 7 | 0.0025 -5155.50461 -5180.8752 1317.87344 | ||
| 8 | 0.003 -4288.84631 -4311.74825 1300.81287 | ||
| 9 | 0.0035 -3669.807 -3690.95678 1283.97453 | ||
| 10 | 0.004 -3205.53222 -3225.34899 1267.35557 | ||
| 11 | 0.0045 -2844.43198 -2863.20362 1250.9532 | ||
| 12 | 0.005 -2555.5565 -2573.48224 1234.76462 | ||
| 13 | 0.0055 -2319.20618 -2336.43164 1218.7871 | ||
| 14 | 0.006 -2122.25227 -2138.88651 1203.01789 | ||
| 15 | 0.0065 -1955.60128 -1971.72833 1187.45432 | ||
| 16 | 0.007 -1812.7622 -1828.44808 1172.09372 | ||
| 17 | 0.0075 -1688.97061 -1704.26822 1156.93347 | ||
| 18 | 0.008 -1580.65752 -1595.60984 1141.97097 | ||
| 19 | 0.0085 -1485.0894 -1499.73187 1127.20367 | ||
| 20 | 0.009 -1400.14442 -1414.50662 1112.62903 | ||
| 21 | 0.0095 -1324.14322 -1338.25008 1098.24456 | ||
| 22 | 0.01 -1255.74651 -1269.61925 1084.04779 | ||
| 23 | 0.0105 -1193.86593 -1207.52278 1070.03628 | ||
| 24 | 0.011 -1137.61514 -1151.07185 1056.20763 | ||
| 25 | 0.0115 -1086.25784 -1099.52814 1042.55946 | ||
| 26 | 0.012 -1039.1845 -1052.28042 1029.08944 | ||
| 27 | 0.0125 -995.879101 -1008.81125 1015.79523 | ||
| 28 | 0.013 -955.908974 -968.686775 1002.67457 | ||
| 29 | 0.0135 -918.901619 -931.533454 989.725183 | ||
| 30 | 0.014 -884.541644 -897.03502 976.944851 | ||
| 31 | 0.0145 -852.553298 -864.914965 964.331372 | ||
| 32 | 0.015 -822.701413 -834.937463 951.882574 | ||
| 33 | 0.0155 -794.777386 -806.893339 939.596312 | ||
| 34 | 0.016 -768.602423 -780.603299 927.470469 | ||
| 35 | 0.0165 -744.015705 -755.906084 915.502957 | ||
| 36 | 0.017 -720.878987 -732.66306 903.691711 | ||
| 37 | 0.0175 -699.066205 -710.747819 892.034694 | ||
| 38 | 0.018 -678.468878 -690.051574 880.529897 | ||
| 39 | 0.0185 -658.986714 -670.473757 869.175334 | ||
| 40 | 0.019 -640.533471 -651.927899 857.969045 | ||
| 41 | 0.0195 -623.0283 -634.332869 846.909096 | ||
| 42 | 0.02 -606.401847 -617.619387 835.993579 | ||
| 43 | 0.021 -575.529149 -586.579343 814.58832 | ||
| 44 | 0.022 -547.476089 -558.367253 793.738484 | ||
| 45 | 0.023 -521.868786 -532.608675 773.429655 | ||
| 46 | 0.024 -498.407843 -509.003021 753.647795 | ||
| 47 | 0.025 -476.829838 -487.286223 734.37922 | ||
| 48 | 0.026 -456.92351 -467.246399 715.610606 | ||
| 49 | 0.027 -438.497498 -448.691673 697.328962 | ||
| 50 | 0.028 -421.398897 -431.468693 679.52164 | ||
| 51 | 0.029 -405.485005 -415.434375 662.176315 | ||
| 52 | 0.03 -390.642765 -400.475327 645.280982 | ||
| 53 | 0.031 -376.76332 -386.482402 628.823944 | ||
| 54 | 0.032 -363.761548 -373.37022 612.793809 | ||
| 55 | 0.033 -351.552739 -361.05385 597.179478 | ||
| 56 | 0.034 -340.071808 -349.468005 581.970143 | ||
| 57 | 0.035 -329.251666 -338.545419 567.155272 | ||
| 58 | 0.036 -319.041882 -328.235504 552.724611 | ||
| 59 | 0.037 -309.388483 -318.484145 538.668167 | ||
| 60 | 0.038 -300.251946 -309.251693 524.976213 | ||
| 61 | 0.039 -291.588234 -300.493996 511.639269 | ||
| 62 | 0.04 -283.366067 -292.17967 498.648106 | ||
| 63 | 0.041 -275.549056 -284.272233 485.993731 | ||
| 64 | 0.042 -268.112233 -276.746632 473.66739 | ||
| 65 | 0.043 -261.025184 -269.572375 461.660553 | ||
| 66 | 0.044 -254.267834 -262.729315 449.964914 | ||
| 67 | 0.045 -247.814496 -256.191702 438.572383 | ||
| 68 | 0.046 -241.648926 -249.94323 427.475082 | ||
| 69 | 0.047 -235.749227 -243.961948 416.665337 | ||
| 70 | 0.048 -230.102184 -238.23459 406.135674 | ||
| 71 | 0.049 -224.688965 -232.742278 395.878815 | ||
| 72 | 0.05 -219.498776 -227.474172 385.887672 | ||
| 73 | 0.051 -214.515292 -222.41391 376.155341 | ||
| 74 | 0.052 -209.729663 -217.552602 366.675098 | ||
| 75 | 0.053 -205.127637 -212.875962 357.440396 | ||
| 76 | 0.054 -200.701935 -208.376678 348.444857 | ||
| 77 | 0.055 -196.440033 -204.042195 339.682271 | ||
| 78 | 0.056 -192.335932 -199.866487 331.14659 | ||
| 79 | 0.057 -188.37856 -195.83845 322.831922 | ||
| 80 | 0.058 -184.562965 -191.95313 314.732531 | ||
| 81 | 0.059 -180.879305 -188.200564 306.842829 | ||
| 82 | 0.06 -177.323488 -184.577119 299.157376 | ||
| 83 | 0.062 -170.563242 -177.68364 284.378151 | ||
| 84 | 0.064 -164.243976 -171.233797 270.354108 | ||
| 85 | 0.066 -158.31648 -165.179383 257.04658 | ||
| 86 | 0.068 -152.754381 -159.49325 244.418904 | ||
| 87 | 0.07 -147.518073 -154.13582 232.436292 | ||
| 88 | 0.072 -142.587816 -149.087217 221.065756 | ||
| 89 | 0.074 -137.931267 -144.315012 210.275993 | ||
| 90 | 0.076 -133.533522 -139.804212 200.037321 | ||
| 91 | 0.078 -129.367834 -135.527992 190.321573 | ||
| 92 | 0.08 -125.422866 -131.474943 181.102036 | ||
| 93 | 0.082 -121.676257 -127.622637 172.353361 | ||
| 94 | 0.084 -118.119334 -123.962337 164.051505 | ||
| 95 | 0.086 -114.733219 -120.475109 156.173655 | ||
| 96 | 0.088 -111.511247 -117.154234 148.698169 | ||
| 97 | 0.09 -108.437347 -113.983587 141.604509 | ||
| 98 | 0.092 -105.506378 -110.957984 134.873195 | ||
| 99 | 0.094 -102.704554 -108.063593 128.485738 | ||
| 100 | 0.096 -100.027905 -105.296401 122.424596 | ||
| 101 | 0.098 -97.4645262 -102.644462 116.673124 | ||
| 102 | 0.1 -95.0113453 -100.104668 111.215528 | ||
| 103 | 0.102 -92.6580213 -97.666641 106.036817 | ||
| 104 | 0.104 -90.4021799 -95.3279715 101.122768 | ||
| 105 | 0.106 -88.2347892 -93.0795947 96.4598809 | ||
| 106 | 0.108 -86.1540174 -90.9196464 92.0353461 | ||
| 107 | 0.11 -84.151938 -88.840169 87.8370041 | ||
| 108 | 0.112 -82.2271432 -86.8397243 83.8533162 | ||
| 109 | 0.114 -80.3726458 -84.9112952 80.0733299 | ||
| 110 | 0.116 -78.5873706 -83.0537776 76.4866505 | ||
| 111 | 0.118 -76.8651328 -81.2609577 73.0834112 | ||
| 112 | 0.12 -75.2051194 -79.5319941 69.8542473 | ||
| 113 | 0.122 -73.6018352 -77.8613631 66.7902694 | ||
| 114 | 0.124 -72.0546739 -76.24843 63.8830401 | ||
| 115 | 0.126 -70.5587356 -74.6882666 61.1245496 | ||
| 116 | 0.128 -69.113578 -73.1804017 58.5071955 | ||
| 117 | 0.13 -67.7148172 -71.7204225 56.0237603 | ||
| 118 | 0.132 -66.362141 -70.307988 53.6673935 | ||
| 119 | 0.134 -65.0516147 -68.9391302 51.4315911 | ||
| 120 | 0.136 -63.7830296 -67.6136311 49.3101797 | ||
| 121 | 0.138 -62.5528436 -66.327814 47.2972981 | ||
| 122 | 0.14 -61.3609303 -65.0821349 45.387383 | ||
| 123 | 0.144 -59.0808659 -62.6978646 41.8555907 | ||
| 124 | 0.148 -56.9349658 -60.4517957 38.6756821 | ||
| 125 | 0.152 -54.9070555 -58.3291087 35.8123973 | ||
| 126 | 0.156 -52.9924951 -56.3240681 33.2339623 | ||
| 127 | 0.16 -51.178006 -54.4233072 30.9117391 | ||
| 128 | 0.164 -49.4601134 -52.6230381 28.8199127 | ||
| 129 | 0.168 -47.8277963 -50.9120235 26.9352389 | ||
| 130 | 0.172 -46.2784539 -49.287447 25.2367647 | ||
| 131 | 0.176 -44.802842 -47.7398693 23.7056094 | ||
| 132 | 0.18 -43.3990267 -46.2672108 22.3247649 | ||
| 133 | 0.184 -42.0591742 -44.8615294 21.0789087 | ||
| 134 | 0.188 -40.7818674 -43.5213485 19.954241 | ||
| 135 | 0.192 -39.5604007 -42.2399508 18.9383331 | ||
| 136 | 0.196 -38.3937632 -41.0163602 18.0199949 | ||
| 137 | 0.2 -37.2761582 -39.8448573 17.1891513 | ||
| 138 | 0.204 -36.2068987 -38.7248663 16.4367349 | ||
| 139 | 0.208 -35.1809254 -37.6514634 15.754585 | ||
| 140 | 0.212 -34.1978119 -36.6243676 15.1353604 | ||
| 141 | 0.216 -33.2531013 -35.6392628 14.572457 | ||
| 142 | 0.22 -32.3465793 -34.6960538 14.0599373 | ||
| 143 | 0.224 -31.474284 -33.7908604 13.5924632 | ||
| 144 | 0.228 -30.6361756 -32.9236715 13.165238 | ||
| 145 | 0.232 -29.8287018 -32.0908994 12.7739526 | ||
| 146 | 0.236 -29.0519663 -31.2925408 12.414738 | ||
| 147 | 0.24 -28.3027584 -30.5252037 12.0841211 | ||
| 148 | 0.244 -27.5813012 -29.7888603 11.7789869 | ||
| 149 | 0.248 -26.8846701 -29.0802754 11.4965419 | ||
| 150 | 0.252 -26.2131874 -28.3994151 11.2342835 | ||
| 151 | 0.256 -25.5641709 -27.743215 10.9899705 | ||
| 152 | 0.26 -24.938025 -27.1116894 10.7615981 | ||
| 153 | 0.264 -24.3322739 -26.501982 10.5473736 | ||
| 154 | 0.268 -23.7473903 -25.914208 10.3456962 | ||
| 155 | 0.272 -23.1810754 -25.3457431 10.1551372 | ||
| 156 | 0.276 -22.6338585 -24.7968282 9.97442364 | ||
| 157 | 0.28 -22.1035942 -24.2650724 9.802422 | ||
| 158 | 0.284 -21.5908578 -23.7508434 9.63812469 | ||
| 159 | 0.288 -21.093638 -23.251979 9.48063693 | ||
| 160 | 0.292 -20.6125475 -22.768953 9.32916572 | ||
| 161 | 0.296 -20.145693 -22.2997973 9.18300901 | ||
| 162 | 0.3 -19.6937169 -21.8454622 9.04154678 | ||
| 163 | 0.308 -18.8285251 -20.9734428 8.77058317 | ||
| 164 | 0.316 -18.0163073 -20.1522563 8.51265026 | ||
| 165 | 0.324 -17.2486506 -19.3746181 8.26496577 | ||
| 166 | 0.332 -16.5266385 -18.6409913 8.0254235 | ||
| 167 | 0.34 -15.8428052 -17.9442094 7.79244879 | ||
| 168 | 0.348 -15.1985765 -17.285773 7.56489148 | ||
| 169 | 0.356 -14.5872668 -16.6591098 7.34192906 | ||
| 170 | 0.364 -14.0105277 -16.0659685 7.12299838 | ||
| 171 | 0.372 -13.4623317 -15.5004216 6.90773143 | ||
| 172 | 0.38 -12.944469 -14.9643603 6.69591252 | ||
| 173 | 0.388 -12.4514775 -14.4524224 6.48743584 | ||
| 174 | 0.396 -11.985221 -13.9665684 6.28227942 | ||
| 175 | 0.404 -11.5407318 -13.5019216 6.08047725 | ||
| 176 | 0.412 -11.119898 -13.0604543 5.88210419 | ||
| 177 | 0.42 -10.7181896 -12.637713 5.68725782 | ||
| 178 | 0.428 -10.337483 -12.235643 5.49605039 | ||
| 179 | 0.436 -9.97363998 -11.8501679 5.30859716 | ||
| 180 | 0.444 -9.62849844 -11.4831807 5.12501283 | ||
| 181 | 0.452 -9.29827352 -11.1309458 4.94540415 | ||
| 182 | 0.46 -8.98474556 -10.7952873 4.76986906 | ||
| 183 | 0.468 -8.68445022 -10.4727802 4.59849215 | ||
| 184 | 0.476 -8.39909707 -10.1651686 4.43134544 | ||
| 185 | 0.484 -8.12551375 -9.86931144 4.26848561 | ||
| 186 | 0.492 -7.86533024 -9.58686623 4.10995565 | ||
| 187 | 0.5 -7.61564097 -9.3149522 3.95578333 | ||
| 188 | 0.508 -7.37799103 -9.05513641 3.80598319 | ||
| 189 | 0.516 -7.14971907 -8.8047773 3.66055579 | ||
| 190 | 0.524 -6.93228265 -8.56534991 3.51948982 | ||
| 191 | 0.532 -6.72324432 -8.33443262 3.38276174 | ||
| 192 | 0.54 -6.52397342 -8.11340872 3.2503379 | ||
| 193 | 0.548 -6.33223792 -7.90005883 3.12217443 | ||
| 194 | 0.556 -6.14931982 -7.6956761 2.99821919 | ||
| 195 | 0.564 -5.97317563 -7.49822714 2.8784118 | ||
| 196 | 0.572 -5.80500198 -7.30891749 2.76268542 | ||
| 197 | 0.58 -5.64292843 -7.12588467 2.65096684 | ||
| 198 | 0.588 -5.48806909 -6.95025023 2.54317799 | ||
| 199 | 0.596 -5.3387123 -6.78030731 2.43923614 | ||
| 200 | 0.604 -5.195893 -6.61710268 2.33905514 | ||
| 201 | 0.612 -5.05804527 -6.45905125 2.2425456 | ||
| 202 | 0.62 -4.92612862 -6.30722765 2.14961601 | ||
| 203 | 0.636 -4.67562195 -6.01744374 1.97412109 | ||
| 204 | 0.652 -4.44566994 -5.74890413 1.81181156 | ||
| 205 | 0.668 -4.23052624 -5.49618914 1.66191892 | ||
| 206 | 0.684 -4.03240949 -5.26136188 1.52368165 | ||
| 207 | 0.7 -3.8465426 -5.03969472 1.39634993 | ||
| 208 | 0.716 -3.67483817 -4.833094 1.27919637 | ||
| 209 | 0.732 -3.51332341 -4.63759222 1.17151799 | ||
| 210 | 0.748 -3.36363591 -4.45482501 1.07264259 | ||
| 211 | 0.764 -3.22247032 -4.28148507 0.981929034 | ||
| 212 | 0.78 -3.09122154 -4.11896256 0.898770548 | ||
| 213 | 0.796 -2.96713792 -3.96450079 0.822593918 | ||
| 214 | 0.812 -2.85140313 -3.81927694 0.752860843 | ||
| 215 | 0.828 -2.74172462 -3.6809921 0.689066436 | ||
| 216 | 0.844 -2.63910413 -3.5506409 0.630739347 | ||
| 217 | 0.86 -2.54162963 -3.42630476 0.57743993 | ||
| 218 | 0.876 -2.45014743 -3.30882321 0.528759622 | ||
| 219 | 0.892 -2.36306077 -3.19659337 0.484319004 | ||
| 220 | 0.908 -2.28108404 -3.0903235 0.443766759 | ||
| 221 | 0.924 -2.20288158 -2.98867227 0.406777764 | ||
| 222 | 0.94 -2.12905644 -2.89223684 0.373051862 | ||
| 223 | 0.956 -2.0584891 -2.79989167 0.342312061 | ||
| 224 | 0.972 -1.99168909 -2.71213938 0.314303251 | ||
| 225 | 0.988 -1.9277158 -2.62803134 0.288790558 | ||
| 226 | 1.004 -1.86700047 -2.54798889 0.2655581 | ||
| 227 | 1.02 -1.80875054 -2.47120717 0.244407506 | ||
| 228 | 1.036 -1.75333198 -2.39803675 0.225156752 | ||
| 229 | 1.052 -1.7000747 -2.32778845 0.207638859 | ||
| 230 | 1.068 -1.64929043 -2.26075065 0.191700832 | ||
| 231 | 1.084 -1.60041039 -2.19632655 0.177202523 | ||
| 232 | 1.1 -1.55370134 -2.13474992 0.164015687 | ||
| 233 | 1.116 -1.50867833 -2.07549783 0.152022997 | ||
| 234 | 1.132 -1.46557091 -2.01875707 0.141117213 | ||
| 235 | 1.148 -1.42396353 -1.96406511 0.131200335 | ||
| 236 | 1.164 -1.38405502 -1.91157044 0.122182882 | ||
| 237 | 1.18 -1.34548726 -1.86086279 0.113983169 | ||
| 238 | 1.196 -1.30843378 -1.81206267 0.106526681 | ||
| 239 | 1.212 -1.27258406 -1.76480959 0.099745456 | ||
| 240 | 1.228 -1.2380908 -1.7192104 0.0935775561 | ||
| 241 | 1.244 -1.20468294 -1.67493554 0.0879665378 | ||
| 242 | 1.26 -1.17249605 -1.63230557 0.0828609995 | ||
| 243 | 1.292 -1.1110338 -1.55045023 0.0739832945 | ||
| 244 | 1.324 -1.05378121 -1.47315545 0.0666183437 | ||
| 245 | 1.356 -0.999788814 -1.40081147 0.0604963825 | ||
| 246 | 1.388 -0.949300004 -1.33371461 0.0553943894 | ||
| 247 | 1.42 -0.901551246 -1.27197391 0.0511281129 | ||
| 248 | 1.452 -0.856765003 -1.2163633 0.0475454497 | ||
| 249 | 1.484 -0.814309323 -1.16654104 0.0445208384 | ||
| 250 | 1.516 -0.7743937 -1.12253391 0.0419507429 | ||
| 251 | 1.548 -0.736480777 -1.08320985 0.0397498527 | ||
| 252 | 1.58 -0.700771753 -1.0479237 0.0378480528 | ||
| 253 | 1.612 -0.666798697 -1.01533405 0.03618785 | ||
| 254 | 1.644 -0.634756994 -0.98491388 0.0347222995 | ||
| 255 | 1.676 -0.604231022 -0.955762397 0.0334132007 | ||
| 256 | 1.708 -0.57541142 -0.927816107 0.0322296281 | ||
| 257 | 1.74 -0.547923251 -0.900619444 0.0311466379 | ||
| 258 | 1.772 -0.521952624 -0.874381494 0.0301442262 | ||
| 259 | 1.804 -0.49715736 -0.848830643 0.029206412 | ||
| 260 | 1.836 -0.473718787 -0.824230381 0.0283205168 | ||
| 261 | 1.868 -0.451322038 -0.800341498 0.0274765291 | ||
| 262 | 1.9 -0.430143189 -0.777402298 0.0266666175 | ||
| 263 | 1.932 -0.409890891 -0.755169751 0.0258846952 | ||
| 264 | 1.964 -0.390735421 -0.733850502 0.0251260965 | ||
| 265 | 1.996 -0.372406246 -0.713201294 0.0243872797 | ||
| 266 | 2.028 -0.355067324 -0.693406724 0.0236656139 | ||
| 267 | 2.06 -0.338466953 -0.6742312 0.0229591768 | ||
| 268 | 2.092 -0.322762323 -0.655844908 0.0222666158 | ||
| 269 | 2.124 -0.307719043 -0.638024436 0.0215870105 | ||
| 270 | 2.156 -0.293487193 -0.620929444 0.0209197841 | ||
| 271 | 2.188 -0.27984847 -0.604350316 0.0202646099 | ||
| 272 | 2.22 -0.26694561 -0.588437767 0.019621356 | ||
| 273 | 2.252 -0.254575371 -0.572996059 0.0189900228 | ||
| 274 | 2.284 -0.242873011 -0.558167472 0.0183707096 | ||
| 275 | 2.316 -0.23164945 -0.543769585 0.017763573 | ||
| 276 | 2.348 -0.221032434 -0.529936372 0.0171688084 | ||
| 277 | 2.38 -0.210846222 -0.516497961 0.0165866224 | ||
| 278 | 2.412 -0.201211097 -0.503580143 0.0160172241 | ||
| 279 | 2.444 -0.19196389 -0.491024674 0.0154608071 | ||
| 280 | 2.476 -0.183217543 -0.478949667 0.0149175474 | ||
| 281 | 2.508 -0.174820728 -0.46720714 0.0143875912 | ||
| 282 | 2.54 -0.166879229 -0.4559057 0.0138710569 | ||
| 283 | 2.604 -0.151929988 -0.434222199 0.0128785532 | ||
| 284 | 2.668 -0.138560595 -0.414108452 0.0119403188 | ||
| 285 | 2.732 -0.126217715 -0.395025007 0.0110560748 | ||
| 286 | 2.796 -0.115181289 -0.377273651 0.0102250884 | ||
| 287 | 2.86 -0.104981819 -0.36039622 0.00944618503 | ||
| 288 | 2.924 -0.0958629313 -0.344645705 0.00871786277 | ||
| 289 | 2.988 -0.0874274208 -0.329632317 0.00803832713 | ||
| 290 | 3.052 -0.0798857884 -0.315571534 0.00740558938 | ||
| 291 | 3.116 -0.0729028537 -0.3021327 0.00681750058 | ||
| 292 | 3.18 -0.0666594558 -0.289499771 0.00627182705 | ||
| 293 | 3.244 -0.0608733757 -0.277394018 0.00576627626 | ||
| 294 | 3.308 -0.0556992609 -0.265973254 0.00529855068 | ||
| 295 | 3.372 -0.0508999204 -0.255004458 0.00486636454 | ||
| 296 | 3.436 -0.0466071215 -0.244623904 0.00446747976 | ||
| 297 | 3.5 -0.042621813 -0.234638428 0.00409971514 | ||
| 298 | 3.564 -0.039055943 -0.225166652 0.00376096883 | ||
| 299 | 3.628 -0.0357426604 -0.21604973 0.0034492217 | ||
| 300 | 3.692 -0.0327768615 -0.207391423 0.00316255027 | ||
| 301 | 3.756 -0.030018806 -0.199061826 0.00289912613 | ||
| 302 | 3.82 -0.027548798 -0.191151679 0.0026572223 | ||
| 303 | 3.884 -0.0252498699 -0.18355483 0.00243521024 | ||
| 304 | 3.948 -0.0231898935 -0.176350116 0.00223156185 | ||
| 305 | 4.012 -0.0212709928 -0.169450326 0.00204484511 | ||
| 306 | 4.076 -0.0195504845 -0.162923103 0.00187372338 | ||
| 307 | 4.14 -0.0179464726 -0.156695965 0.00171695032 | ||
| 308 | 4.204 -0.0165073374 -0.150825919 0.00157336764 | ||
| 309 | 4.268 -0.0151645426 -0.145251747 0.00144189977 | ||
| 310 | 4.332 -0.0139589185 -0.140020527 0.00132155074 | ||
| 311 | 4.396 -0.0128330872 -0.135079525 0.00121139894 | ||
| 312 | 4.46 -0.0118215111 -0.130466681 0.00111059354 | ||
| 313 | 4.524 -0.0108761264 -0.126135728 0.00101834962 | ||
| 314 | 4.588 -0.0100260305 -0.122116377 0.000933944425 | ||
| 315 | 4.652 -0.00923093195 -0.118367297 0.000856712853 | ||
| 316 | 4.716 -0.00851541128 -0.114910969 0.000786043851 | ||
| 317 | 4.78 -0.00784566261 -0.111709715 0.000721376309 | ||
| 318 | 4.844 -0.007242465 -0.10878006 0.000662195676 | ||
| 319 | 4.908 -0.00667742537 -0.106086191 0.0006080303 | ||
| 320 | 4.972 -0.00616812367 -0.103639571 0.000558448336 | ||
| 321 | 5.036 -0.00569068627 -0.10141813 0.000513054515 | ||
| 322 | 5.1 -0.00526000025 -0.0992762735 0.000471487394 | ||
| 323 | 5.228 -0.00447761068 -0.095782979 0.000398541493 | ||
| 324 | 5.356 -0.00383940848 -0.0932147911 0.0003372963 | ||
| 325 | 5.484 -0.00327621448 -0.0907980421 0.000285818263 | ||
| 326 | 5.612 -0.0028153837 -0.0887309954 0.000242501611 | ||
| 327 | 5.74 -0.00240764875 -0.0866198114 0.000206009491 | ||
| 328 | 5.868 -0.00207302125 -0.0842367752 0.000175230412 | ||
| 329 | 5.996 -0.00177621909 -0.0812901623 0.000149239647 | ||
| 330 | 6.124 -0.00153193652 -0.0776496372 0.000127267556 | ||
| 331 | 6.252 -0.00131476745 -0.0733064333 0.000108672511 | ||
| 332 | 6.38 -0.00113554625 -0.0684550186 9.29186434E-05 | ||
| 333 | 6.508 -0.00097587795 -0.0633628896 7.95573376E-05 | ||
| 334 | 6.636 -0.000843787789 -0.0583374804 6.82123256E-05 | ||
| 335 | 6.764 -0.00072588243 -0.0536092996 5.85675348E-05 | ||
| 336 | 6.892 -0.000628135765 -0.0493446456 5.03572882E-05 | ||
| 337 | 7.02 -0.000540739576 -0.0456136891 4.33581998E-05 | ||
| 338 | 7.148 -0.000468162817 -0.0424395841 3.73824711E-05 | ||
| 339 | 7.276 -0.000403180398 -0.039793429 3.22722304E-05 | ||
| 340 | 7.404 -0.000349150908 -0.0376341537 2.78947771E-05 | ||
| 341 | 7.532 -0.000300721511 -0.0359011349 2.41385453E-05 | ||
| 342 | 7.66 -0.000260426344 -0.0345382078 2.09097083E-05 | ||
| 343 | 7.788 -0.000224278582 -0.0334827596 1.81293111E-05 | ||
| 344 | 7.916 -0.000194196146 -0.032679244 1.57308675E-05 | ||
| 345 | 8.044 -0.000167195916 -0.032067589 1.36583436E-05 | ||
| 346 | 8.172 -0.000144732221 -0.0315908422 1.18644738E-05 | ||
| 347 | 8.3 -0.000124564766 -0.0311850752 1.03093533E-05 | ||
| 348 | 8.428 -0.000107797002 -0.0307852986 8.95926276E-06 | ||
| 349 | 8.556 -9.27422736E-05 -0.0303202886 7.78568407E-06 | ||
| 350 | 8.684 -8.02371475E-05 -0.0297221369 6.76447296E-06 | ||
| 351 | 8.812 -6.90103045E-05 -0.028929475 5.87515777E-06 | ||
| 352 | 8.94 -5.96946823E-05 -0.0279014228 5.10034163E-06 | ||
| 353 | 9.068 -5.13322329E-05 -0.026622781 4.42518973E-06 | ||
| 354 | 9.196 -4.44004582E-05 -0.0251105685 3.83699167E-06 | ||
| 355 | 9.324 -3.81784313E-05 -0.0234078245 3.32479279E-06 | ||
| 356 | 9.452 -3.30252738E-05 -0.0215763769 2.87909088E-06 | ||
| 357 | 9.58 -2.83997197E-05 -0.0196833543 2.49159314E-06 | ||
| 358 | 9.708 -2.45711067E-05 -0.0177920682 2.15502603E-06 | ||
| 359 | 9.836 -2.11340862E-05 -0.0159558646 1.86298825E-06 | ||
| 360 | 9.964 -1.82902227E-05 -0.0142116609 1.60983627E-06 | ||
| 361 | 10.092 -1.57366592E-05 -0.0125872179 1.39059377E-06 | ||
| 362 | 10.22 -1.36240196E-05 -0.0111365643 1.20087597E-06 | ||
| 363 | 10.476 -1.00360257E-05 -0.00855331294 8.95043669E-07 | ||
| 364 | 10.732 -7.57858023E-06 -0.00645001052 6.66868225E-07 | ||
| 365 | 10.988 -5.59324512E-06 -0.00488484266 4.9690287E-07 | ||
| 366 | 11.244 -4.2315225E-06 -0.0036719993 3.70398737E-07 | ||
| 367 | 11.5 -3.12926032E-06 -0.00275580821 2.76267649E-07 | ||
| 368 | 11.756 -2.37175827E-06 -0.00206442544 2.06214669E-07 | ||
| 369 | 12.012 -1.75734979E-06 -0.00154547605 1.54057202E-07 | ||
| 370 | 12.268 -1.33421838E-06 -0.0011567623 1.15197825E-07 | ||
| 371 | 12.524 -9.90339825E-07 -0.000865979602 8.62225224E-08 | ||
| 372 | 12.78 -7.53019451E-07 -0.000648621482 6.4597635E-08 | ||
| 373 | 13.036 -5.59789793E-07 -0.000486134457 4.8442975E-08 | ||
| 374 | 13.292 -4.26172329E-07 -0.000364656213 3.63628311E-08 | ||
| 375 | 13.548 -3.17191632E-07 -0.000273771529 2.73205026E-08 | ||
| 376 | 13.804 -2.41696471E-07 -0.00020574002 2.05453389E-08 | ||
| 377 | 14.06 -1.80025182E-07 -0.000154762947 1.54639331E-08 | ||
| 378 | 14.316 -1.37236292E-07 -0.000116537277 1.16492103E-08 | ||
| 379 | 14.572 -1.02234269E-07 -8.78401813E-05 8.78275108E-09 | ||
| 380 | 14.828 -7.7918381E-08 -6.62792088E-05 6.62689483E-09 | ||
| 381 | 15.084 -5.80044889E-08 -5.00604659E-05 5.004068E-09 | ||
| 382 | 15.34 -4.41583574E-08 -3.78504749E-05 3.78145267E-09 | ||
| 383 | 15.596 -3.28088435E-08 -2.86475556E-05 2.85960361E-09 | ||
| 384 | 15.852 -2.49152294E-08 -2.17057681E-05 2.16398781E-09 | ||
| 385 | 16.108 -1.84417362E-08 -1.64635883E-05 1.63868893E-09 | ||
| 386 | 16.364 -1.3942026E-08 -1.25020194E-05 1.24171762E-09 | ||
| 387 | 16.62 -1.02521781E-08 -9.50495421E-06 9.41513835E-10 | ||
| 388 | 16.876 -7.69243803E-09 -7.23604132E-06 7.14335481E-10 | ||
| 389 | 17.132 -5.59553062E-09 -5.51657994E-06 5.42306598E-10 | ||
| 390 | 17.388 -4.1470892E-09 -4.2126917E-06 4.11956927E-10 | ||
| 391 | 17.644 -2.96357552E-09 -3.22294475E-06 3.13128071E-10 | ||
| 392 | 17.9 -2.15283223E-09 -2.47120067E-06 2.381534E-10 | ||
| 393 | 18.156 -1.4938624E-09 -1.89967742E-06 1.81242601E-10 | ||
| 394 | 18.412 -1.04946643E-09 -1.46487347E-06 1.38019384E-10 | ||
| 395 | 18.668 -6.91996791E-10 -1.13388331E-06 1.05173916E-10 | ||
| 396 | 18.924 -4.58124333E-10 -8.81381236E-07 8.02012948E-11 | ||
| 397 | 19.18 -2.73940422E-10 -6.89699784E-07 6.12045912E-11 | ||
| 398 | 19.436 -1.6092993E-10 -5.40597174E-07 4.67464071E-11 | ||
| 399 | 19.692 -7.61894269E-11 -4.34889002E-07 3.57369105E-11 | ||
| 400 | 19.948 -3.23618296E-11 -3.31990888E-07 2.7349321E-11 | ||
| 401 | 20.204 -4.47031275E-12 -3.06634084E-07 2.09560724E-11 | ||
| 402 | 20.46 0. -2.77585617E-07 1.60805574E-11 | ||
diff --git a/src/labat/aprtout.dat b/src/labat/aprtout.dat new file mode 100644 index 0000000..e55c256 --- /dev/null +++ b/src/labat/aprtout.dat | |||
| @@ -0,0 +1,1175 @@ | |||
| 1 | |||
| 2 | atom number: 13. ionicity: 0. | ||
| 3 | |||
| 4 | perdew - wang xc | ||
| 5 | |||
| 6 | hermann-skillmann mesh | ||
| 7 | blocks, nbl, c: 10, 40, 0.2000000 | ||
| 8 | first interval, last interval, final r: 0.000500, 0.256000, 20.460000 | ||
| 9 | |||
| 10 | energy eigenvalue threshold, screening parameter, feedback: 0.000010, 0.005000, 0.500 | ||
| 11 | |||
| 12 | |||
| 13 | initial bound state configuration | ||
| 14 | nlm energy occup. val.el. d-band el. | ||
| 15 | 100 -0.8450E+02 1.00 1 0 | ||
| 16 | 200 -0.1625E+02 1.00 1 0 | ||
| 17 | 210 -0.5336E+01 3.00 1 0 | ||
| 18 | 300 -0.7812E+00 1.00 1 0 | ||
| 19 | 310 -0.2312E+00 1.00 1 0 | ||
| 20 | 100 -0.8450E+02 1.00 1 0 | ||
| 21 | 200 -0.1625E+02 1.00 1 0 | ||
| 22 | 210 -0.5336E+01 3.00 1 0 | ||
| 23 | 300 -0.7812E+00 1.00 1 0 | ||
| 24 | 310 -0.2312E+00 0.00 1 0 | ||
| 25 | |||
| 26 | number of valence electrons: 13.0 | ||
| 27 | |||
| 28 | initial potentials | ||
| 29 | |||
| 30 | |||
| 31 | |||
| 32 | |||
| 33 | ********************* iteration: 1 *********************** | ||
| 34 | |||
| 35 | l = 0, 3 bound states | ||
| 36 | l = 1, 1 bound states | ||
| 37 | l = 0, 3 bound states | ||
| 38 | l = 1, 1 bound states | ||
| 39 | |||
| 40 | |||
| 41 | bound states | ||
| 42 | |||
| 43 | 100 energy: -51.97833 iteration loops: 7 | ||
| 44 | 200 energy: -3.47892 iteration loops: 10 | ||
| 45 | 300 energy: -0.08955 iteration loops: 15 | ||
| 46 | 210 energy: -2.09653 iteration loops: 13 | ||
| 47 | 100 energy: -51.97833 iteration loops: 7 | ||
| 48 | 200 energy: -3.47892 iteration loops: 10 | ||
| 49 | 300 energy: -0.08955 iteration loops: 15 | ||
| 50 | 210 energy: -2.09653 iteration loops: 13 | ||
| 51 | |||
| 52 | integr charges: total 12.0000000 valence: 12.0000000 0.0000000 | ||
| 53 | induced moment: 0.00000 | ||
| 54 | |||
| 55 | energy terms | ||
| 56 | energy eigenvalue sum: -0.123673E+03 | ||
| 57 | kin: 0.175039E+03 0.175039E+03 coul: -0.451615E+03 exc: -0.175124E+02 | ||
| 58 | |||
| 59 | total energy: -0.2427229E+03 | ||
| 60 | |||
| 61 | charge and spin density profiles | ||
| 62 | |||
| 63 | valence energy: -0.2423878E+03 | ||
| 64 | 0 | ||
| 65 | potentials vs. distance after 1 iterations | ||
| 66 | |||
| 67 | 0.00050 -0.25944E+05 -0.81015E+02 -0.81015E+02 -0.25978E+05 -0.25978E+05 | ||
| 68 | 0.00100 -0.12948E+05 -0.46840E+02 -0.46840E+02 -0.12967E+05 -0.12967E+05 | ||
| 69 | 0.00150 -0.86168E+04 -0.35293E+02 -0.35293E+02 -0.86307E+04 -0.86307E+04 | ||
| 70 | 0.00200 -0.64512E+04 -0.28887E+02 -0.28887E+02 -0.64625E+04 -0.64625E+04 | ||
| 71 | 0.00250 -0.51519E+04 -0.25299E+02 -0.25299E+02 -0.51618E+04 -0.51618E+04 | ||
| 72 | 0.00300 -0.42858E+04 -0.22804E+02 -0.22804E+02 -0.42947E+04 -0.42947E+04 | ||
| 73 | 0.00350 -0.36672E+04 -0.21035E+02 -0.21035E+02 -0.36755E+04 -0.36755E+04 | ||
| 74 | 0.00400 -0.32033E+04 -0.19689E+02 -0.19689E+02 -0.32111E+04 -0.32111E+04 | ||
| 75 | 0.00450 -0.28425E+04 -0.18635E+02 -0.18635E+02 -0.28499E+04 -0.28499E+04 | ||
| 76 | 0.00500 -0.25539E+04 -0.17782E+02 -0.17782E+02 -0.25610E+04 -0.25610E+04 | ||
| 77 | 0.00550 -0.23178E+04 -0.17076E+02 -0.17076E+02 -0.23246E+04 -0.23246E+04 | ||
| 78 | 0.00600 -0.21210E+04 -0.16480E+02 -0.16480E+02 -0.21277E+04 -0.21277E+04 | ||
| 79 | 0.00650 -0.19546E+04 -0.15970E+02 -0.15970E+02 -0.19611E+04 -0.19611E+04 | ||
| 80 | 0.00700 -0.18119E+04 -0.15526E+02 -0.15526E+02 -0.18183E+04 -0.18183E+04 | ||
| 81 | 0.00750 -0.16883E+04 -0.15135E+02 -0.15135E+02 -0.16945E+04 -0.16945E+04 | ||
| 82 | 0.00800 -0.15801E+04 -0.14788E+02 -0.14788E+02 -0.15862E+04 -0.15862E+04 | ||
| 83 | 0.00850 -0.14847E+04 -0.14477E+02 -0.14477E+02 -0.14907E+04 -0.14907E+04 | ||
| 84 | 0.00900 -0.13998E+04 -0.14196E+02 -0.14196E+02 -0.14058E+04 -0.14058E+04 | ||
| 85 | 0.00950 -0.13239E+04 -0.13940E+02 -0.13940E+02 -0.13298E+04 -0.13298E+04 | ||
| 86 | 0.01000 -0.12556E+04 -0.13705E+02 -0.13705E+02 -0.12615E+04 -0.12615E+04 | ||
| 87 | 0.01050 -0.11939E+04 -0.13489E+02 -0.13489E+02 -0.11996E+04 -0.11996E+04 | ||
| 88 | 0.01100 -0.11377E+04 -0.13289E+02 -0.13289E+02 -0.11434E+04 -0.11434E+04 | ||
| 89 | 0.01150 -0.10864E+04 -0.13102E+02 -0.13102E+02 -0.10921E+04 -0.10921E+04 | ||
| 90 | 0.01200 -0.10394E+04 -0.12928E+02 -0.12928E+02 -0.10451E+04 -0.10451E+04 | ||
| 91 | 0.01250 -0.99622E+03 -0.12764E+02 -0.12764E+02 -0.10018E+04 -0.10018E+04 | ||
| 92 | 0.01300 -0.95632E+03 -0.12610E+02 -0.12610E+02 -0.96186E+03 -0.96186E+03 | ||
| 93 | 0.01350 -0.91938E+03 -0.12465E+02 -0.12465E+02 -0.92489E+03 -0.92489E+03 | ||
| 94 | 0.01400 -0.88509E+03 -0.12327E+02 -0.12327E+02 -0.89056E+03 -0.89056E+03 | ||
| 95 | 0.01450 -0.85317E+03 -0.12195E+02 -0.12195E+02 -0.85860E+03 -0.85860E+03 | ||
| 96 | 0.01500 -0.82337E+03 -0.12070E+02 -0.12070E+02 -0.82878E+03 -0.82878E+03 | ||
| 97 | 0.01550 -0.79551E+03 -0.11951E+02 -0.11951E+02 -0.80089E+03 -0.80089E+03 | ||
| 98 | 0.01600 -0.76939E+03 -0.11836E+02 -0.11836E+02 -0.77474E+03 -0.77474E+03 | ||
| 99 | 0.01650 -0.74485E+03 -0.11727E+02 -0.11727E+02 -0.75018E+03 -0.75018E+03 | ||
| 100 | 0.01700 -0.72177E+03 -0.11621E+02 -0.11621E+02 -0.72706E+03 -0.72706E+03 | ||
| 101 | 0.01750 -0.70000E+03 -0.11519E+02 -0.11519E+02 -0.70527E+03 -0.70527E+03 | ||
| 102 | 0.01800 -0.67945E+03 -0.11421E+02 -0.11421E+02 -0.68470E+03 -0.68470E+03 | ||
| 103 | 0.01850 -0.66002E+03 -0.11327E+02 -0.11327E+02 -0.66524E+03 -0.66524E+03 | ||
| 104 | 0.01900 -0.64161E+03 -0.11235E+02 -0.11235E+02 -0.64680E+03 -0.64680E+03 | ||
| 105 | 0.01950 -0.62414E+03 -0.11146E+02 -0.11146E+02 -0.62932E+03 -0.62932E+03 | ||
| 106 | 0.02000 -0.60756E+03 -0.11060E+02 -0.11060E+02 -0.61271E+03 -0.61271E+03 | ||
| 107 | 0.02100 -0.57676E+03 -0.10894E+02 -0.10894E+02 -0.58187E+03 -0.58187E+03 | ||
| 108 | 0.02200 -0.54877E+03 -0.10737E+02 -0.10737E+02 -0.55384E+03 -0.55384E+03 | ||
| 109 | 0.02300 -0.52323E+03 -0.10588E+02 -0.10588E+02 -0.52826E+03 -0.52826E+03 | ||
| 110 | 0.02400 -0.49983E+03 -0.10445E+02 -0.10445E+02 -0.50482E+03 -0.50482E+03 | ||
| 111 | 0.02500 -0.47831E+03 -0.10308E+02 -0.10308E+02 -0.48326E+03 -0.48326E+03 | ||
| 112 | 0.02600 -0.45845E+03 -0.10177E+02 -0.10177E+02 -0.46337E+03 -0.46337E+03 | ||
| 113 | 0.02700 -0.44008E+03 -0.10050E+02 -0.10050E+02 -0.44495E+03 -0.44495E+03 | ||
| 114 | 0.02800 -0.42302E+03 -0.99279E+01 -0.99279E+01 -0.42786E+03 -0.42786E+03 | ||
| 115 | 0.02900 -0.40715E+03 -0.98095E+01 -0.98095E+01 -0.41195E+03 -0.41195E+03 | ||
| 116 | 0.03000 -0.39234E+03 -0.96948E+01 -0.96948E+01 -0.39711E+03 -0.39711E+03 | ||
| 117 | 0.03100 -0.37850E+03 -0.95835E+01 -0.95835E+01 -0.38323E+03 -0.38323E+03 | ||
| 118 | 0.03200 -0.36553E+03 -0.94752E+01 -0.94752E+01 -0.37023E+03 -0.37023E+03 | ||
| 119 | 0.03300 -0.35335E+03 -0.93697E+01 -0.93697E+01 -0.35801E+03 -0.35801E+03 | ||
| 120 | 0.03400 -0.34190E+03 -0.92669E+01 -0.92669E+01 -0.34653E+03 -0.34653E+03 | ||
| 121 | 0.03500 -0.33111E+03 -0.91665E+01 -0.91665E+01 -0.33570E+03 -0.33570E+03 | ||
| 122 | 0.03600 -0.32092E+03 -0.90685E+01 -0.90685E+01 -0.32548E+03 -0.32548E+03 | ||
| 123 | 0.03700 -0.31129E+03 -0.89726E+01 -0.89726E+01 -0.31581E+03 -0.31581E+03 | ||
| 124 | 0.03800 -0.30217E+03 -0.88787E+01 -0.88787E+01 -0.30666E+03 -0.30666E+03 | ||
| 125 | 0.03900 -0.29353E+03 -0.87868E+01 -0.87868E+01 -0.29798E+03 -0.29798E+03 | ||
| 126 | 0.04000 -0.28532E+03 -0.86967E+01 -0.86967E+01 -0.28974E+03 -0.28974E+03 | ||
| 127 | 0.04100 -0.27752E+03 -0.86083E+01 -0.86083E+01 -0.28191E+03 -0.28191E+03 | ||
| 128 | 0.04200 -0.27010E+03 -0.85215E+01 -0.85215E+01 -0.27445E+03 -0.27445E+03 | ||
| 129 | 0.04300 -0.26302E+03 -0.84363E+01 -0.84363E+01 -0.26734E+03 -0.26734E+03 | ||
| 130 | 0.04400 -0.25627E+03 -0.83525E+01 -0.83525E+01 -0.26056E+03 -0.26056E+03 | ||
| 131 | 0.04500 -0.24983E+03 -0.82702E+01 -0.82702E+01 -0.25408E+03 -0.25408E+03 | ||
| 132 | 0.04600 -0.24367E+03 -0.81892E+01 -0.81892E+01 -0.24789E+03 -0.24789E+03 | ||
| 133 | 0.04700 -0.23778E+03 -0.81096E+01 -0.81096E+01 -0.24197E+03 -0.24197E+03 | ||
| 134 | 0.04800 -0.23214E+03 -0.80312E+01 -0.80312E+01 -0.23629E+03 -0.23629E+03 | ||
| 135 | 0.04900 -0.22673E+03 -0.79540E+01 -0.79540E+01 -0.23085E+03 -0.23085E+03 | ||
| 136 | 0.05000 -0.22155E+03 -0.78779E+01 -0.78779E+01 -0.22563E+03 -0.22563E+03 | ||
| 137 | 0.05100 -0.21657E+03 -0.78030E+01 -0.78030E+01 -0.22062E+03 -0.22062E+03 | ||
| 138 | 0.05200 -0.21179E+03 -0.77291E+01 -0.77291E+01 -0.21581E+03 -0.21581E+03 | ||
| 139 | 0.05300 -0.20719E+03 -0.76563E+01 -0.76563E+01 -0.21117E+03 -0.21117E+03 | ||
| 140 | 0.05400 -0.20276E+03 -0.75845E+01 -0.75845E+01 -0.20672E+03 -0.20672E+03 | ||
| 141 | 0.05500 -0.19850E+03 -0.75137E+01 -0.75137E+01 -0.20242E+03 -0.20242E+03 | ||
| 142 | 0.05600 -0.19440E+03 -0.74438E+01 -0.74438E+01 -0.19829E+03 -0.19829E+03 | ||
| 143 | 0.05700 -0.19044E+03 -0.73749E+01 -0.73749E+01 -0.19430E+03 -0.19430E+03 | ||
| 144 | 0.05800 -0.18662E+03 -0.73068E+01 -0.73068E+01 -0.19045E+03 -0.19045E+03 | ||
| 145 | 0.05900 -0.18294E+03 -0.72396E+01 -0.72396E+01 -0.18673E+03 -0.18673E+03 | ||
| 146 | 0.06000 -0.17938E+03 -0.71736E+01 -0.71736E+01 -0.18314E+03 -0.18314E+03 | ||
| 147 | 0.06200 -0.17261E+03 -0.70436E+01 -0.70436E+01 -0.17631E+03 -0.17631E+03 | ||
| 148 | 0.06400 -0.16628E+03 -0.69162E+01 -0.69162E+01 -0.16992E+03 -0.16992E+03 | ||
| 149 | 0.06600 -0.16035E+03 -0.67924E+01 -0.67924E+01 -0.16392E+03 -0.16392E+03 | ||
| 150 | 0.06800 -0.15477E+03 -0.66713E+01 -0.66713E+01 -0.15828E+03 -0.15828E+03 | ||
| 151 | 0.07000 -0.14952E+03 -0.65531E+01 -0.65531E+01 -0.15298E+03 -0.15298E+03 | ||
| 152 | 0.07200 -0.14458E+03 -0.64375E+01 -0.64375E+01 -0.14797E+03 -0.14797E+03 | ||
| 153 | 0.07400 -0.13991E+03 -0.63245E+01 -0.63245E+01 -0.14324E+03 -0.14324E+03 | ||
| 154 | 0.07600 -0.13549E+03 -0.62141E+01 -0.62141E+01 -0.13877E+03 -0.13877E+03 | ||
| 155 | 0.07800 -0.13131E+03 -0.61061E+01 -0.61061E+01 -0.13453E+03 -0.13453E+03 | ||
| 156 | 0.08000 -0.12735E+03 -0.60004E+01 -0.60004E+01 -0.13051E+03 -0.13051E+03 | ||
| 157 | 0.08200 -0.12359E+03 -0.58971E+01 -0.58971E+01 -0.12669E+03 -0.12669E+03 | ||
| 158 | 0.08400 -0.12001E+03 -0.57959E+01 -0.57959E+01 -0.12306E+03 -0.12306E+03 | ||
| 159 | 0.08600 -0.11661E+03 -0.56970E+01 -0.56970E+01 -0.11960E+03 -0.11960E+03 | ||
| 160 | 0.08800 -0.11337E+03 -0.56001E+01 -0.56001E+01 -0.11631E+03 -0.11631E+03 | ||
| 161 | 0.09000 -0.11028E+03 -0.55053E+01 -0.55053E+01 -0.11316E+03 -0.11316E+03 | ||
| 162 | 0.09200 -0.10733E+03 -0.54126E+01 -0.54126E+01 -0.11016E+03 -0.11016E+03 | ||
| 163 | 0.09400 -0.10451E+03 -0.53218E+01 -0.53218E+01 -0.10729E+03 -0.10729E+03 | ||
| 164 | 0.09600 -0.10181E+03 -0.52330E+01 -0.52330E+01 -0.10455E+03 -0.10455E+03 | ||
| 165 | 0.09800 -0.99229E+02 -0.51460E+01 -0.51460E+01 -0.10192E+03 -0.10192E+03 | ||
| 166 | 0.10000 -0.96757E+02 -0.50609E+01 -0.50609E+01 -0.99396E+02 -0.99396E+02 | ||
| 167 | 0.10200 -0.94386E+02 -0.49776E+01 -0.49776E+01 -0.96978E+02 -0.96978E+02 | ||
| 168 | 0.10400 -0.92112E+02 -0.48961E+01 -0.48961E+01 -0.94657E+02 -0.94657E+02 | ||
| 169 | 0.10600 -0.89927E+02 -0.48164E+01 -0.48164E+01 -0.92427E+02 -0.92427E+02 | ||
| 170 | 0.10800 -0.87828E+02 -0.47384E+01 -0.47384E+01 -0.90283E+02 -0.90283E+02 | ||
| 171 | 0.11000 -0.85809E+02 -0.46621E+01 -0.46621E+01 -0.88221E+02 -0.88221E+02 | ||
| 172 | 0.11200 -0.83867E+02 -0.45874E+01 -0.45874E+01 -0.86236E+02 -0.86236E+02 | ||
| 173 | 0.11400 -0.81996E+02 -0.45144E+01 -0.45144E+01 -0.84324E+02 -0.84324E+02 | ||
| 174 | 0.11600 -0.80194E+02 -0.44430E+01 -0.44430E+01 -0.82481E+02 -0.82481E+02 | ||
| 175 | 0.11800 -0.78456E+02 -0.43732E+01 -0.43732E+01 -0.80703E+02 -0.80703E+02 | ||
| 176 | 0.12000 -0.76780E+02 -0.43049E+01 -0.43049E+01 -0.78987E+02 -0.78987E+02 | ||
| 177 | 0.12200 -0.75162E+02 -0.42382E+01 -0.42382E+01 -0.77331E+02 -0.77331E+02 | ||
| 178 | 0.12400 -0.73600E+02 -0.41730E+01 -0.41730E+01 -0.75731E+02 -0.75731E+02 | ||
| 179 | 0.12600 -0.72089E+02 -0.41092E+01 -0.41092E+01 -0.74185E+02 -0.74185E+02 | ||
| 180 | 0.12800 -0.70630E+02 -0.40469E+01 -0.40469E+01 -0.72689E+02 -0.72689E+02 | ||
| 181 | 0.13000 -0.69217E+02 -0.39861E+01 -0.39861E+01 -0.71242E+02 -0.71242E+02 | ||
| 182 | 0.13200 -0.67851E+02 -0.39266E+01 -0.39266E+01 -0.69842E+02 -0.69842E+02 | ||
| 183 | 0.13400 -0.66528E+02 -0.38685E+01 -0.38685E+01 -0.68486E+02 -0.68486E+02 | ||
| 184 | 0.13600 -0.65246E+02 -0.38118E+01 -0.38118E+01 -0.67172E+02 -0.67172E+02 | ||
| 185 | 0.13800 -0.64004E+02 -0.37563E+01 -0.37563E+01 -0.65898E+02 -0.65898E+02 | ||
| 186 | 0.14000 -0.62800E+02 -0.37027E+01 -0.37027E+01 -0.64664E+02 -0.64664E+02 | ||
| 187 | 0.14400 -0.60498E+02 -0.35986E+01 -0.35986E+01 -0.62303E+02 -0.62303E+02 | ||
| 188 | 0.14800 -0.58330E+02 -0.34985E+01 -0.34985E+01 -0.60079E+02 -0.60079E+02 | ||
| 189 | 0.15200 -0.56283E+02 -0.34037E+01 -0.34037E+01 -0.57980E+02 -0.57980E+02 | ||
| 190 | 0.15600 -0.54350E+02 -0.33131E+01 -0.33131E+01 -0.55996E+02 -0.55996E+02 | ||
| 191 | 0.16000 -0.52519E+02 -0.32267E+01 -0.32267E+01 -0.54118E+02 -0.54118E+02 | ||
| 192 | 0.16400 -0.50786E+02 -0.31442E+01 -0.31442E+01 -0.52339E+02 -0.52339E+02 | ||
| 193 | 0.16800 -0.49140E+02 -0.30654E+01 -0.30654E+01 -0.50651E+02 -0.50651E+02 | ||
| 194 | 0.17200 -0.47577E+02 -0.29900E+01 -0.29900E+01 -0.49048E+02 -0.49048E+02 | ||
| 195 | 0.17600 -0.46090E+02 -0.29178E+01 -0.29178E+01 -0.47523E+02 -0.47523E+02 | ||
| 196 | 0.18000 -0.44676E+02 -0.28487E+01 -0.28487E+01 -0.46072E+02 -0.46072E+02 | ||
| 197 | 0.18400 -0.43327E+02 -0.27823E+01 -0.27823E+01 -0.44689E+02 -0.44689E+02 | ||
| 198 | 0.18800 -0.42041E+02 -0.27188E+01 -0.27188E+01 -0.43370E+02 -0.43370E+02 | ||
| 199 | 0.19200 -0.40812E+02 -0.26578E+01 -0.26578E+01 -0.42111E+02 -0.42111E+02 | ||
| 200 | 0.19600 -0.39638E+02 -0.25995E+01 -0.25995E+01 -0.40908E+02 -0.40908E+02 | ||
| 201 | 0.20000 -0.38515E+02 -0.25437E+01 -0.25437E+01 -0.39758E+02 -0.39758E+02 | ||
| 202 | 0.20400 -0.37441E+02 -0.24906E+01 -0.24906E+01 -0.38657E+02 -0.38657E+02 | ||
| 203 | 0.20800 -0.36411E+02 -0.24402E+01 -0.24402E+01 -0.37603E+02 -0.37603E+02 | ||
| 204 | 0.21200 -0.35424E+02 -0.23927E+01 -0.23927E+01 -0.36594E+02 -0.36594E+02 | ||
| 205 | 0.21600 -0.34476E+02 -0.23481E+01 -0.23481E+01 -0.35626E+02 -0.35626E+02 | ||
| 206 | 0.22000 -0.33567E+02 -0.23066E+01 -0.23066E+01 -0.34697E+02 -0.34697E+02 | ||
| 207 | 0.22400 -0.32693E+02 -0.22684E+01 -0.22684E+01 -0.33807E+02 -0.33807E+02 | ||
| 208 | 0.22800 -0.31853E+02 -0.22336E+01 -0.22336E+01 -0.32952E+02 -0.32952E+02 | ||
| 209 | 0.23200 -0.31044E+02 -0.22023E+01 -0.22023E+01 -0.32130E+02 -0.32130E+02 | ||
| 210 | 0.23600 -0.30267E+02 -0.21745E+01 -0.21745E+01 -0.31341E+02 -0.31341E+02 | ||
| 211 | 0.24000 -0.29517E+02 -0.21503E+01 -0.21503E+01 -0.30583E+02 -0.30583E+02 | ||
| 212 | 0.24400 -0.28795E+02 -0.21295E+01 -0.21295E+01 -0.29853E+02 -0.29853E+02 | ||
| 213 | 0.24800 -0.28099E+02 -0.21120E+01 -0.21120E+01 -0.29151E+02 -0.29151E+02 | ||
| 214 | 0.25200 -0.27427E+02 -0.20977E+01 -0.20977E+01 -0.28476E+02 -0.28476E+02 | ||
| 215 | 0.25600 -0.26779E+02 -0.20862E+01 -0.20862E+01 -0.27825E+02 -0.27825E+02 | ||
| 216 | 0.26000 -0.26153E+02 -0.20772E+01 -0.20772E+01 -0.27199E+02 -0.27199E+02 | ||
| 217 | 0.26400 -0.25548E+02 -0.20703E+01 -0.20703E+01 -0.26594E+02 -0.26594E+02 | ||
| 218 | 0.26800 -0.24964E+02 -0.20653E+01 -0.20653E+01 -0.26011E+02 -0.26011E+02 | ||
| 219 | 0.27200 -0.24399E+02 -0.20618E+01 -0.20618E+01 -0.25448E+02 -0.25448E+02 | ||
| 220 | 0.27600 -0.23853E+02 -0.20594E+01 -0.20594E+01 -0.24904E+02 -0.24904E+02 | ||
| 221 | 0.28000 -0.23323E+02 -0.20578E+01 -0.20578E+01 -0.24377E+02 -0.24377E+02 | ||
| 222 | 0.28400 -0.22812E+02 -0.20568E+01 -0.20568E+01 -0.23869E+02 -0.23869E+02 | ||
| 223 | 0.28800 -0.22316E+02 -0.20560E+01 -0.20560E+01 -0.23376E+02 -0.23376E+02 | ||
| 224 | 0.29200 -0.21835E+02 -0.20553E+01 -0.20553E+01 -0.22899E+02 -0.22899E+02 | ||
| 225 | 0.29600 -0.21369E+02 -0.20546E+01 -0.20546E+01 -0.22437E+02 -0.22437E+02 | ||
| 226 | 0.30000 -0.20918E+02 -0.20540E+01 -0.20540E+01 -0.21989E+02 -0.21989E+02 | ||
| 227 | 0.30800 -0.20055E+02 -0.20510E+01 -0.20510E+01 -0.21132E+02 -0.21132E+02 | ||
| 228 | 0.31600 -0.19244E+02 -0.20458E+01 -0.20458E+01 -0.20324E+02 -0.20324E+02 | ||
| 229 | 0.32400 -0.18477E+02 -0.20397E+01 -0.20397E+01 -0.19562E+02 -0.19562E+02 | ||
| 230 | 0.33200 -0.17755E+02 -0.20319E+01 -0.20319E+01 -0.18842E+02 -0.18842E+02 | ||
| 231 | 0.34000 -0.17071E+02 -0.20226E+01 -0.20226E+01 -0.18161E+02 -0.18161E+02 | ||
| 232 | 0.34800 -0.16426E+02 -0.20120E+01 -0.20120E+01 -0.17515E+02 -0.17515E+02 | ||
| 233 | 0.35600 -0.15813E+02 -0.20003E+01 -0.20003E+01 -0.16903E+02 -0.16903E+02 | ||
| 234 | 0.36400 -0.15234E+02 -0.19875E+01 -0.19875E+01 -0.16323E+02 -0.16323E+02 | ||
| 235 | 0.37200 -0.14684E+02 -0.19737E+01 -0.19737E+01 -0.15771E+02 -0.15771E+02 | ||
| 236 | 0.38000 -0.14162E+02 -0.19590E+01 -0.19590E+01 -0.15246E+02 -0.15246E+02 | ||
| 237 | 0.38800 -0.13666E+02 -0.19435E+01 -0.19435E+01 -0.14747E+02 -0.14747E+02 | ||
| 238 | 0.39600 -0.13194E+02 -0.19273E+01 -0.19273E+01 -0.14271E+02 -0.14271E+02 | ||
| 239 | 0.40400 -0.12745E+02 -0.19104E+01 -0.19104E+01 -0.13817E+02 -0.13817E+02 | ||
| 240 | 0.41200 -0.12318E+02 -0.18930E+01 -0.18930E+01 -0.13385E+02 -0.13385E+02 | ||
| 241 | 0.42000 -0.11911E+02 -0.18750E+01 -0.18750E+01 -0.12971E+02 -0.12971E+02 | ||
| 242 | 0.42800 -0.11523E+02 -0.18567E+01 -0.18567E+01 -0.12576E+02 -0.12576E+02 | ||
| 243 | 0.43600 -0.11152E+02 -0.18379E+01 -0.18379E+01 -0.12199E+02 -0.12199E+02 | ||
| 244 | 0.44400 -0.10799E+02 -0.18189E+01 -0.18189E+01 -0.11838E+02 -0.11838E+02 | ||
| 245 | 0.45200 -0.10460E+02 -0.17996E+01 -0.17996E+01 -0.11492E+02 -0.11492E+02 | ||
| 246 | 0.46000 -0.10138E+02 -0.17800E+01 -0.17800E+01 -0.11161E+02 -0.11161E+02 | ||
| 247 | 0.46800 -0.98287E+01 -0.17604E+01 -0.17604E+01 -0.10843E+02 -0.10843E+02 | ||
| 248 | 0.47600 -0.95335E+01 -0.17406E+01 -0.17406E+01 -0.10538E+02 -0.10538E+02 | ||
| 249 | 0.48400 -0.92504E+01 -0.17207E+01 -0.17207E+01 -0.10246E+02 -0.10246E+02 | ||
| 250 | 0.49200 -0.89798E+01 -0.17007E+01 -0.17007E+01 -0.99654E+01 -0.99654E+01 | ||
| 251 | 0.50000 -0.87199E+01 -0.16807E+01 -0.16807E+01 -0.96956E+01 -0.96956E+01 | ||
| 252 | 0.50800 -0.84713E+01 -0.16607E+01 -0.16607E+01 -0.94366E+01 -0.94366E+01 | ||
| 253 | 0.51600 -0.82323E+01 -0.16407E+01 -0.16407E+01 -0.91873E+01 -0.91873E+01 | ||
| 254 | 0.52400 -0.80034E+01 -0.16207E+01 -0.16207E+01 -0.89476E+01 -0.89476E+01 | ||
| 255 | 0.53200 -0.77833E+01 -0.16008E+01 -0.16008E+01 -0.87167E+01 -0.87167E+01 | ||
| 256 | 0.54000 -0.75722E+01 -0.15809E+01 -0.15809E+01 -0.84945E+01 -0.84945E+01 | ||
| 257 | 0.54800 -0.73690E+01 -0.15611E+01 -0.15611E+01 -0.82803E+01 -0.82803E+01 | ||
| 258 | 0.55600 -0.71741E+01 -0.15414E+01 -0.15414E+01 -0.80739E+01 -0.80739E+01 | ||
| 259 | 0.56400 -0.69862E+01 -0.15218E+01 -0.15218E+01 -0.78748E+01 -0.78748E+01 | ||
| 260 | 0.57200 -0.68059E+01 -0.15023E+01 -0.15023E+01 -0.76828E+01 -0.76828E+01 | ||
| 261 | 0.58000 -0.66319E+01 -0.14829E+01 -0.14829E+01 -0.74974E+01 -0.74974E+01 | ||
| 262 | 0.58800 -0.64648E+01 -0.14637E+01 -0.14637E+01 -0.73186E+01 -0.73186E+01 | ||
| 263 | 0.59600 -0.63034E+01 -0.14445E+01 -0.14445E+01 -0.71457E+01 -0.71457E+01 | ||
| 264 | 0.60400 -0.61483E+01 -0.14256E+01 -0.14256E+01 -0.69788E+01 -0.69788E+01 | ||
| 265 | 0.61200 -0.59985E+01 -0.14067E+01 -0.14067E+01 -0.68172E+01 -0.68172E+01 | ||
| 266 | 0.62000 -0.58543E+01 -0.13881E+01 -0.13881E+01 -0.66613E+01 -0.66613E+01 | ||
| 267 | 0.63600 -0.55801E+01 -0.13513E+01 -0.13513E+01 -0.63639E+01 -0.63639E+01 | ||
| 268 | 0.65200 -0.53257E+01 -0.13151E+01 -0.13151E+01 -0.60858E+01 -0.60858E+01 | ||
| 269 | 0.66800 -0.50874E+01 -0.12797E+01 -0.12797E+01 -0.58244E+01 -0.58244E+01 | ||
| 270 | 0.68400 -0.48655E+01 -0.12449E+01 -0.12449E+01 -0.55793E+01 -0.55793E+01 | ||
| 271 | 0.70000 -0.46572E+01 -0.12109E+01 -0.12109E+01 -0.53483E+01 -0.53483E+01 | ||
| 272 | 0.71600 -0.44628E+01 -0.11777E+01 -0.11777E+01 -0.51311E+01 -0.51311E+01 | ||
| 273 | 0.73200 -0.42798E+01 -0.11452E+01 -0.11452E+01 -0.49260E+01 -0.49260E+01 | ||
| 274 | 0.74800 -0.41085E+01 -0.11134E+01 -0.11134E+01 -0.47328E+01 -0.47328E+01 | ||
| 275 | 0.76400 -0.39469E+01 -0.10825E+01 -0.10825E+01 -0.45499E+01 -0.45499E+01 | ||
| 276 | 0.78000 -0.37954E+01 -0.10523E+01 -0.10523E+01 -0.43772E+01 -0.43772E+01 | ||
| 277 | 0.79600 -0.36521E+01 -0.10229E+01 -0.10229E+01 -0.42135E+01 -0.42135E+01 | ||
| 278 | 0.81200 -0.35174E+01 -0.99421E+00 -0.99421E+00 -0.40585E+01 -0.40585E+01 | ||
| 279 | 0.82800 -0.33897E+01 -0.96629E+00 -0.96629E+00 -0.39114E+01 -0.39114E+01 | ||
| 280 | 0.84400 -0.32694E+01 -0.93913E+00 -0.93913E+00 -0.37718E+01 -0.37718E+01 | ||
| 281 | 0.86000 -0.31553E+01 -0.91271E+00 -0.91271E+00 -0.36391E+01 -0.36391E+01 | ||
| 282 | 0.87600 -0.30474E+01 -0.88702E+00 -0.88702E+00 -0.35130E+01 -0.35130E+01 | ||
| 283 | 0.89200 -0.29449E+01 -0.86206E+00 -0.86206E+00 -0.33929E+01 -0.33929E+01 | ||
| 284 | 0.90800 -0.28478E+01 -0.83782E+00 -0.83782E+00 -0.32786E+01 -0.32786E+01 | ||
| 285 | 0.92400 -0.27554E+01 -0.81428E+00 -0.81428E+00 -0.31696E+01 -0.31696E+01 | ||
| 286 | 0.94000 -0.26677E+01 -0.79146E+00 -0.79146E+00 -0.30658E+01 -0.30658E+01 | ||
| 287 | 0.95600 -0.25840E+01 -0.76932E+00 -0.76932E+00 -0.29666E+01 -0.29666E+01 | ||
| 288 | 0.97200 -0.25045E+01 -0.74788E+00 -0.74788E+00 -0.28719E+01 -0.28719E+01 | ||
| 289 | 0.98800 -0.24286E+01 -0.72712E+00 -0.72712E+00 -0.27814E+01 -0.27814E+01 | ||
| 290 | 1.00400 -0.23563E+01 -0.70703E+00 -0.70703E+00 -0.26949E+01 -0.26949E+01 | ||
| 291 | 1.02000 -0.22870E+01 -0.68762E+00 -0.68762E+00 -0.26122E+01 -0.26122E+01 | ||
| 292 | 1.03600 -0.22211E+01 -0.66888E+00 -0.66888E+00 -0.25330E+01 -0.25330E+01 | ||
| 293 | 1.05200 -0.21578E+01 -0.65080E+00 -0.65080E+00 -0.24572E+01 -0.24572E+01 | ||
| 294 | 1.06800 -0.20974E+01 -0.63338E+00 -0.63338E+00 -0.23846E+01 -0.23846E+01 | ||
| 295 | 1.08400 -0.20394E+01 -0.61661E+00 -0.61661E+00 -0.23150E+01 -0.23150E+01 | ||
| 296 | 1.10000 -0.19840E+01 -0.60048E+00 -0.60048E+00 -0.22483E+01 -0.22483E+01 | ||
| 297 | 1.11600 -0.19307E+01 -0.58499E+00 -0.58499E+00 -0.21843E+01 -0.21843E+01 | ||
| 298 | 1.13200 -0.18797E+01 -0.57014E+00 -0.57014E+00 -0.21230E+01 -0.21230E+01 | ||
| 299 | 1.14800 -0.18306E+01 -0.55590E+00 -0.55590E+00 -0.20641E+01 -0.20641E+01 | ||
| 300 | 1.16400 -0.17835E+01 -0.54226E+00 -0.54226E+00 -0.20076E+01 -0.20076E+01 | ||
| 301 | 1.18000 -0.17381E+01 -0.52922E+00 -0.52922E+00 -0.19532E+01 -0.19532E+01 | ||
| 302 | 1.19600 -0.16946E+01 -0.51674E+00 -0.51674E+00 -0.19011E+01 -0.19011E+01 | ||
| 303 | 1.21200 -0.16526E+01 -0.50481E+00 -0.50481E+00 -0.18509E+01 -0.18509E+01 | ||
| 304 | 1.22800 -0.16122E+01 -0.49341E+00 -0.49341E+00 -0.18027E+01 -0.18027E+01 | ||
| 305 | 1.24400 -0.15732E+01 -0.48250E+00 -0.48250E+00 -0.17564E+01 -0.17564E+01 | ||
| 306 | 1.26000 -0.15356E+01 -0.47209E+00 -0.47209E+00 -0.17117E+01 -0.17117E+01 | ||
| 307 | 1.29200 -0.14644E+01 -0.45255E+00 -0.45255E+00 -0.16273E+01 -0.16273E+01 | ||
| 308 | 1.32400 -0.13981E+01 -0.43437E+00 -0.43437E+00 -0.15489E+01 -0.15489E+01 | ||
| 309 | 1.35600 -0.13360E+01 -0.41732E+00 -0.41732E+00 -0.14757E+01 -0.14757E+01 | ||
| 310 | 1.38800 -0.12781E+01 -0.40112E+00 -0.40112E+00 -0.14073E+01 -0.14073E+01 | ||
| 311 | 1.42000 -0.12237E+01 -0.38551E+00 -0.38551E+00 -0.13431E+01 -0.13431E+01 | ||
| 312 | 1.45200 -0.11728E+01 -0.37036E+00 -0.37036E+00 -0.12828E+01 -0.12828E+01 | ||
| 313 | 1.48400 -0.11248E+01 -0.35566E+00 -0.35566E+00 -0.12260E+01 -0.12260E+01 | ||
| 314 | 1.51600 -0.10797E+01 -0.34154E+00 -0.34154E+00 -0.11726E+01 -0.11726E+01 | ||
| 315 | 1.54800 -0.10372E+01 -0.32826E+00 -0.32826E+00 -0.11224E+01 -0.11224E+01 | ||
| 316 | 1.58000 -0.99714E+00 -0.31620E+00 -0.31620E+00 -0.10754E+01 -0.10754E+01 | ||
| 317 | 1.61200 -0.95925E+00 -0.30571E+00 -0.30571E+00 -0.10316E+01 -0.10316E+01 | ||
| 318 | 1.64400 -0.92348E+00 -0.29709E+00 -0.29709E+00 -0.99096E+00 -0.99096E+00 | ||
| 319 | 1.67600 -0.88958E+00 -0.29045E+00 -0.29045E+00 -0.95336E+00 -0.95336E+00 | ||
| 320 | 1.70800 -0.85751E+00 -0.28573E+00 -0.28573E+00 -0.91865E+00 -0.91865E+00 | ||
| 321 | 1.74000 -0.82706E+00 -0.28270E+00 -0.28270E+00 -0.88654E+00 -0.88654E+00 | ||
| 322 | 1.77200 -0.79820E+00 -0.28100E+00 -0.28100E+00 -0.85677E+00 -0.85677E+00 | ||
| 323 | 1.80400 -0.77075E+00 -0.28024E+00 -0.28024E+00 -0.82900E+00 -0.82900E+00 | ||
| 324 | 1.83600 -0.74470E+00 -0.28005E+00 -0.28005E+00 -0.80296E+00 -0.80296E+00 | ||
| 325 | 1.86800 -0.71989E+00 -0.28012E+00 -0.28012E+00 -0.77839E+00 -0.77839E+00 | ||
| 326 | 1.90000 -0.69630E+00 -0.28023E+00 -0.28023E+00 -0.75510E+00 -0.75510E+00 | ||
| 327 | 1.93200 -0.67380E+00 -0.28023E+00 -0.28023E+00 -0.73292E+00 -0.73292E+00 | ||
| 328 | 1.96400 -0.65238E+00 -0.28002E+00 -0.28002E+00 -0.71175E+00 -0.71175E+00 | ||
| 329 | 1.99600 -0.63192E+00 -0.27957E+00 -0.27957E+00 -0.69148E+00 -0.69148E+00 | ||
| 330 | 2.02800 -0.61243E+00 -0.27888E+00 -0.27888E+00 -0.67208E+00 -0.67208E+00 | ||
| 331 | 2.06000 -0.59378E+00 -0.27795E+00 -0.27795E+00 -0.65345E+00 -0.65345E+00 | ||
| 332 | 2.09200 -0.57600E+00 -0.27681E+00 -0.27681E+00 -0.63559E+00 -0.63559E+00 | ||
| 333 | 2.12400 -0.55897E+00 -0.27548E+00 -0.27548E+00 -0.61843E+00 -0.61843E+00 | ||
| 334 | 2.15600 -0.54270E+00 -0.27398E+00 -0.27398E+00 -0.60196E+00 -0.60196E+00 | ||
| 335 | 2.18800 -0.52711E+00 -0.27234E+00 -0.27234E+00 -0.58612E+00 -0.58612E+00 | ||
| 336 | 2.22000 -0.51221E+00 -0.27058E+00 -0.27058E+00 -0.57092E+00 -0.57092E+00 | ||
| 337 | 2.25200 -0.49791E+00 -0.26871E+00 -0.26871E+00 -0.55628E+00 -0.55628E+00 | ||
| 338 | 2.28400 -0.48423E+00 -0.26675E+00 -0.26675E+00 -0.54222E+00 -0.54222E+00 | ||
| 339 | 2.31600 -0.47109E+00 -0.26472E+00 -0.26472E+00 -0.52867E+00 -0.52867E+00 | ||
| 340 | 2.34800 -0.45851E+00 -0.26261E+00 -0.26261E+00 -0.51565E+00 -0.51565E+00 | ||
| 341 | 2.38000 -0.44641E+00 -0.26046E+00 -0.26046E+00 -0.50309E+00 -0.50309E+00 | ||
| 342 | 2.41200 -0.43482E+00 -0.25825E+00 -0.25825E+00 -0.49101E+00 -0.49101E+00 | ||
| 343 | 2.44400 -0.42366E+00 -0.25601E+00 -0.25601E+00 -0.47936E+00 -0.47936E+00 | ||
| 344 | 2.47600 -0.41296E+00 -0.25372E+00 -0.25372E+00 -0.46813E+00 -0.46813E+00 | ||
| 345 | 2.50800 -0.40266E+00 -0.25142E+00 -0.25142E+00 -0.45729E+00 -0.45729E+00 | ||
| 346 | 2.54000 -0.39277E+00 -0.24909E+00 -0.24909E+00 -0.44685E+00 -0.44685E+00 | ||
| 347 | 2.60400 -0.37405E+00 -0.24437E+00 -0.24437E+00 -0.42701E+00 -0.42701E+00 | ||
| 348 | 2.66800 -0.35677E+00 -0.23959E+00 -0.23959E+00 -0.40851E+00 -0.40851E+00 | ||
| 349 | 2.73200 -0.34067E+00 -0.23480E+00 -0.23480E+00 -0.39120E+00 -0.39120E+00 | ||
| 350 | 2.79600 -0.32577E+00 -0.23000E+00 -0.23000E+00 -0.37502E+00 -0.37502E+00 | ||
| 351 | 2.86000 -0.31184E+00 -0.22521E+00 -0.22521E+00 -0.35983E+00 -0.35983E+00 | ||
| 352 | 2.92400 -0.29892E+00 -0.22044E+00 -0.22044E+00 -0.34559E+00 -0.34559E+00 | ||
| 353 | 2.98800 -0.28681E+00 -0.21570E+00 -0.21570E+00 -0.33218E+00 -0.33218E+00 | ||
| 354 | 3.05200 -0.27555E+00 -0.21100E+00 -0.21100E+00 -0.31958E+00 -0.31958E+00 | ||
| 355 | 3.11600 -0.26497E+00 -0.20634E+00 -0.20634E+00 -0.30767E+00 -0.30767E+00 | ||
| 356 | 3.18000 -0.25511E+00 -0.20173E+00 -0.20173E+00 -0.29645E+00 -0.29645E+00 | ||
| 357 | 3.24400 -0.24582E+00 -0.19717E+00 -0.19717E+00 -0.28582E+00 -0.28582E+00 | ||
| 358 | 3.30800 -0.23714E+00 -0.19267E+00 -0.19267E+00 -0.27578E+00 -0.27578E+00 | ||
| 359 | 3.37200 -0.22896E+00 -0.18822E+00 -0.18822E+00 -0.26625E+00 -0.26625E+00 | ||
| 360 | 3.43600 -0.22128E+00 -0.18383E+00 -0.18383E+00 -0.25721E+00 -0.25721E+00 | ||
| 361 | 3.50000 -0.21403E+00 -0.17950E+00 -0.17950E+00 -0.24862E+00 -0.24862E+00 | ||
| 362 | 3.56400 -0.20723E+00 -0.17522E+00 -0.17522E+00 -0.24045E+00 -0.24045E+00 | ||
| 363 | 3.62800 -0.20078E+00 -0.17101E+00 -0.17101E+00 -0.23266E+00 -0.23266E+00 | ||
| 364 | 3.69200 -0.19471E+00 -0.16685E+00 -0.16685E+00 -0.22525E+00 -0.22525E+00 | ||
| 365 | 3.75600 -0.18895E+00 -0.16275E+00 -0.16275E+00 -0.21816E+00 -0.21816E+00 | ||
| 366 | 3.82000 -0.18352E+00 -0.15871E+00 -0.15871E+00 -0.21140E+00 -0.21140E+00 | ||
| 367 | 3.88400 -0.17836E+00 -0.15473E+00 -0.15473E+00 -0.20493E+00 -0.20493E+00 | ||
| 368 | 3.94800 -0.17348E+00 -0.15082E+00 -0.15082E+00 -0.19874E+00 -0.19874E+00 | ||
| 369 | 4.01200 -0.16884E+00 -0.14696E+00 -0.14696E+00 -0.19281E+00 -0.19281E+00 | ||
| 370 | 4.07600 -0.16444E+00 -0.14317E+00 -0.14317E+00 -0.18713E+00 -0.18713E+00 | ||
| 371 | 4.14000 -0.16024E+00 -0.13944E+00 -0.13944E+00 -0.18167E+00 -0.18167E+00 | ||
| 372 | 4.20400 -0.15626E+00 -0.13577E+00 -0.13577E+00 -0.17644E+00 -0.17644E+00 | ||
| 373 | 4.26800 -0.15246E+00 -0.13218E+00 -0.13218E+00 -0.17141E+00 -0.17141E+00 | ||
| 374 | 4.33200 -0.14885E+00 -0.12865E+00 -0.12865E+00 -0.16658E+00 -0.16658E+00 | ||
| 375 | 4.39600 -0.14539E+00 -0.12519E+00 -0.12519E+00 -0.16193E+00 -0.16193E+00 | ||
| 376 | 4.46000 -0.14210E+00 -0.12180E+00 -0.12180E+00 -0.15746E+00 -0.15746E+00 | ||
| 377 | 4.52400 -0.13894E+00 -0.11848E+00 -0.11848E+00 -0.15316E+00 -0.15316E+00 | ||
| 378 | 4.58800 -0.13593E+00 -0.11524E+00 -0.11524E+00 -0.14903E+00 -0.14903E+00 | ||
| 379 | 4.65200 -0.13305E+00 -0.11208E+00 -0.11208E+00 -0.14504E+00 -0.14504E+00 | ||
| 380 | 4.71600 -0.13029E+00 -0.10899E+00 -0.10899E+00 -0.14122E+00 -0.14122E+00 | ||
| 381 | 4.78000 -0.12764E+00 -0.10599E+00 -0.10599E+00 -0.13753E+00 -0.13753E+00 | ||
| 382 | 4.84400 -0.12510E+00 -0.10306E+00 -0.10306E+00 -0.13398E+00 -0.13398E+00 | ||
| 383 | 4.90800 -0.12266E+00 -0.10022E+00 -0.10022E+00 -0.13056E+00 -0.13056E+00 | ||
| 384 | 4.97200 -0.12032E+00 -0.97466E-01 -0.97466E-01 -0.12727E+00 -0.12727E+00 | ||
| 385 | 5.03600 -0.11807E+00 -0.94796E-01 -0.94796E-01 -0.12411E+00 -0.12411E+00 | ||
| 386 | 5.10000 -0.11590E+00 -0.92179E-01 -0.92179E-01 -0.12105E+00 -0.12105E+00 | ||
| 387 | 5.22800 -0.11180E+00 -0.87227E-01 -0.87227E-01 -0.11528E+00 -0.11528E+00 | ||
| 388 | 5.35600 -0.10801E+00 -0.82769E-01 -0.82769E-01 -0.11002E+00 -0.11002E+00 | ||
| 389 | 5.48400 -0.10446E+00 -0.78553E-01 -0.78553E-01 -0.10511E+00 -0.10511E+00 | ||
| 390 | 5.61200 -0.10116E+00 -0.74745E-01 -0.74745E-01 -0.10062E+00 -0.10062E+00 | ||
| 391 | 5.74000 -0.98065E-01 -0.71291E-01 -0.71291E-01 -0.96482E-01 -0.96482E-01 | ||
| 392 | 5.86800 -0.95170E-01 -0.68216E-01 -0.68216E-01 -0.92711E-01 -0.92711E-01 | ||
| 393 | 5.99600 -0.92443E-01 -0.65512E-01 -0.65512E-01 -0.89276E-01 -0.89276E-01 | ||
| 394 | 6.12400 -0.89883E-01 -0.63184E-01 -0.63184E-01 -0.86170E-01 -0.86170E-01 | ||
| 395 | 6.25200 -0.87463E-01 -0.61228E-01 -0.61228E-01 -0.83374E-01 -0.83374E-01 | ||
| 396 | 6.38000 -0.85182E-01 -0.59642E-01 -0.59642E-01 -0.80880E-01 -0.80880E-01 | ||
| 397 | 6.50800 -0.83019E-01 -0.58416E-01 -0.58416E-01 -0.78668E-01 -0.78668E-01 | ||
| 398 | 6.63600 -0.80972E-01 -0.57536E-01 -0.57536E-01 -0.76728E-01 -0.76728E-01 | ||
| 399 | 6.76400 -0.79026E-01 -0.56982E-01 -0.56982E-01 -0.75036E-01 -0.75036E-01 | ||
| 400 | 6.89200 -0.77178E-01 -0.56723E-01 -0.56723E-01 -0.73573E-01 -0.73573E-01 | ||
| 401 | 7.02000 -0.75417E-01 -0.56719E-01 -0.56719E-01 -0.72311E-01 -0.72311E-01 | ||
| 402 | 7.14800 -0.73740E-01 -0.56920E-01 -0.56920E-01 -0.71221E-01 -0.71221E-01 | ||
| 403 | 7.27600 -0.72138E-01 -0.57265E-01 -0.57265E-01 -0.70266E-01 -0.70266E-01 | ||
| 404 | 7.40400 -0.70608E-01 -0.57687E-01 -0.57687E-01 -0.69407E-01 -0.69407E-01 | ||
| 405 | 7.53200 -0.69144E-01 -0.58111E-01 -0.58111E-01 -0.68603E-01 -0.68603E-01 | ||
| 406 | 7.66000 -0.67742E-01 -0.58459E-01 -0.58459E-01 -0.67811E-01 -0.67811E-01 | ||
| 407 | 7.78800 -0.66397E-01 -0.58657E-01 -0.58657E-01 -0.66990E-01 -0.66990E-01 | ||
| 408 | 7.91600 -0.65107E-01 -0.58635E-01 -0.58635E-01 -0.66104E-01 -0.66104E-01 | ||
| 409 | 8.04400 -0.63867E-01 -0.58337E-01 -0.58337E-01 -0.65119E-01 -0.65119E-01 | ||
| 410 | 8.17200 -0.62676E-01 -0.57718E-01 -0.57718E-01 -0.64012E-01 -0.64012E-01 | ||
| 411 | 8.30000 -0.61529E-01 -0.56754E-01 -0.56754E-01 -0.62766E-01 -0.62766E-01 | ||
| 412 | 8.42800 -0.60424E-01 -0.55435E-01 -0.55435E-01 -0.61377E-01 -0.61377E-01 | ||
| 413 | 8.55600 -0.59359E-01 -0.53772E-01 -0.53772E-01 -0.59846E-01 -0.59846E-01 | ||
| 414 | 8.68400 -0.58332E-01 -0.51790E-01 -0.51790E-01 -0.58185E-01 -0.58185E-01 | ||
| 415 | 8.81200 -0.57341E-01 -0.49529E-01 -0.49529E-01 -0.56411E-01 -0.56411E-01 | ||
| 416 | 8.94000 -0.56383E-01 -0.47038E-01 -0.47038E-01 -0.54548E-01 -0.54548E-01 | ||
| 417 | 9.06800 -0.55457E-01 -0.44369E-01 -0.44369E-01 -0.52620E-01 -0.52620E-01 | ||
| 418 | 9.19600 -0.54562E-01 -0.41581E-01 -0.41581E-01 -0.50655E-01 -0.50655E-01 | ||
| 419 | 9.32400 -0.53695E-01 -0.38728E-01 -0.38728E-01 -0.48679E-01 -0.48679E-01 | ||
| 420 | 9.45200 -0.52856E-01 -0.35862E-01 -0.35862E-01 -0.46717E-01 -0.46717E-01 | ||
| 421 | 9.58000 -0.52042E-01 -0.33028E-01 -0.33028E-01 -0.44790E-01 -0.44790E-01 | ||
| 422 | 9.70800 -0.51254E-01 -0.30266E-01 -0.30266E-01 -0.42917E-01 -0.42917E-01 | ||
| 423 | 9.83600 -0.50489E-01 -0.27608E-01 -0.27608E-01 -0.41113E-01 -0.41113E-01 | ||
| 424 | 9.96400 -0.49746E-01 -0.25075E-01 -0.25075E-01 -0.39388E-01 -0.39388E-01 | ||
| 425 | 10.09200 -0.49025E-01 -0.22687E-01 -0.22687E-01 -0.37750E-01 -0.37750E-01 | ||
| 426 | 10.22000 -0.48325E-01 -0.20526E-01 -0.20526E-01 -0.36241E-01 -0.36241E-01 | ||
| 427 | 10.47600 -0.46982E-01 -0.16523E-01 -0.16523E-01 -0.33423E-01 -0.33423E-01 | ||
| 428 | 10.73200 -0.45712E-01 -0.13072E-01 -0.13072E-01 -0.30931E-01 -0.30931E-01 | ||
| 429 | 10.98800 -0.44508E-01 -0.10367E-01 -0.10367E-01 -0.28859E-01 -0.28859E-01 | ||
| 430 | 11.24400 -0.43365E-01 -0.81480E-02 -0.81480E-02 -0.27071E-01 -0.27071E-01 | ||
| 431 | 11.50000 -0.42278E-01 -0.63810E-02 -0.63810E-02 -0.25547E-01 -0.25547E-01 | ||
| 432 | 11.75600 -0.41244E-01 -0.49785E-02 -0.49785E-02 -0.24241E-01 -0.24241E-01 | ||
| 433 | 12.01200 -0.40258E-01 -0.38752E-02 -0.38752E-02 -0.23116E-01 -0.23116E-01 | ||
| 434 | 12.26800 -0.39317E-01 -0.30111E-02 -0.30111E-02 -0.22140E-01 -0.22140E-01 | ||
| 435 | 12.52400 -0.38418E-01 -0.23370E-02 -0.23370E-02 -0.21287E-01 -0.21287E-01 | ||
| 436 | 12.78000 -0.37559E-01 -0.18126E-02 -0.18126E-02 -0.20534E-01 -0.20534E-01 | ||
| 437 | 13.03600 -0.36735E-01 -0.14055E-02 -0.14055E-02 -0.19863E-01 -0.19863E-01 | ||
| 438 | 13.29200 -0.35947E-01 -0.10897E-02 -0.10897E-02 -0.19259E-01 -0.19259E-01 | ||
| 439 | 13.54800 -0.35190E-01 -0.84505E-03 -0.84505E-03 -0.18711E-01 -0.18711E-01 | ||
| 440 | 13.80400 -0.34463E-01 -0.65552E-03 -0.65552E-03 -0.18209E-01 -0.18209E-01 | ||
| 441 | 14.06000 -0.33765E-01 -0.50871E-03 -0.50871E-03 -0.17746E-01 -0.17746E-01 | ||
| 442 | 14.31600 -0.33093E-01 -0.39498E-03 -0.39498E-03 -0.17316E-01 -0.17316E-01 | ||
| 443 | 14.57200 -0.32446E-01 -0.30685E-03 -0.30685E-03 -0.16915E-01 -0.16915E-01 | ||
| 444 | 14.82800 -0.31824E-01 -0.23853E-03 -0.23853E-03 -0.16538E-01 -0.16538E-01 | ||
| 445 | 15.08400 -0.31223E-01 -0.18554E-03 -0.18554E-03 -0.16181E-01 -0.16181E-01 | ||
| 446 | 15.34000 -0.30644E-01 -0.14441E-03 -0.14441E-03 -0.15844E-01 -0.15844E-01 | ||
| 447 | 15.59600 -0.30085E-01 -0.11247E-03 -0.11247E-03 -0.15523E-01 -0.15523E-01 | ||
| 448 | 15.85200 -0.29545E-01 -0.87651E-04 -0.87651E-04 -0.15217E-01 -0.15217E-01 | ||
| 449 | 16.10800 -0.29024E-01 -0.68351E-04 -0.68351E-04 -0.14925E-01 -0.14925E-01 | ||
| 450 | 16.36400 -0.28519E-01 -0.53333E-04 -0.53333E-04 -0.14645E-01 -0.14645E-01 | ||
| 451 | 16.62000 -0.28031E-01 -0.41639E-04 -0.41639E-04 -0.14375E-01 -0.14375E-01 | ||
| 452 | 16.87600 -0.27558E-01 -0.32528E-04 -0.32528E-04 -0.14117E-01 -0.14117E-01 | ||
| 453 | 17.13200 -0.27100E-01 -0.25424E-04 -0.25424E-04 -0.13867E-01 -0.13867E-01 | ||
| 454 | 17.38800 -0.26656E-01 -0.19882E-04 -0.19882E-04 -0.13627E-01 -0.13627E-01 | ||
| 455 | 17.64400 -0.26226E-01 -0.15556E-04 -0.15556E-04 -0.13395E-01 -0.13395E-01 | ||
| 456 | 17.90000 -0.25808E-01 -0.12176E-04 -0.12176E-04 -0.13171E-01 -0.13171E-01 | ||
| 457 | 18.15600 -0.25403E-01 -0.95354E-05 -0.95354E-05 -0.12954E-01 -0.12954E-01 | ||
| 458 | 18.41200 -0.25009E-01 -0.74700E-05 -0.74700E-05 -0.12744E-01 -0.12744E-01 | ||
| 459 | 18.66800 -0.24627E-01 -0.58546E-05 -0.58546E-05 -0.12541E-01 -0.12541E-01 | ||
| 460 | 18.92400 -0.24255E-01 -0.45881E-05 -0.45881E-05 -0.12344E-01 -0.12344E-01 | ||
| 461 | 19.18000 -0.23894E-01 -0.36023E-05 -0.36023E-05 -0.12153E-01 -0.12153E-01 | ||
| 462 | 19.43600 -0.23543E-01 -0.28114E-05 -0.28114E-05 -0.11967E-01 -0.11967E-01 | ||
| 463 | 19.69200 -0.23201E-01 -0.22450E-05 -0.22450E-05 -0.11787E-01 -0.11787E-01 | ||
| 464 | 19.94800 -0.22868E-01 -0.16590E-05 -0.16590E-05 -0.11612E-01 -0.11612E-01 | ||
| 465 | 20.20400 -0.22544E-01 -0.15366E-05 -0.15366E-05 -0.11442E-01 -0.11442E-01 | ||
| 466 | 20.46000 -0.22228E-01 -0.13842E-05 -0.13842E-05 -0.11277E-01 -0.11277E-01 | ||
| 467 | |||
| 468 | |||
| 469 | |||
| 470 | ********************* iteration: 2 *********************** | ||
| 471 | |||
| 472 | l = 0, 5 bound states | ||
| 473 | l = 1, 3 bound states | ||
| 474 | l = 2, 1 bound states | ||
| 475 | l = 0, 5 bound states | ||
| 476 | l = 1, 3 bound states | ||
| 477 | l = 2, 1 bound states | ||
| 478 | |||
| 479 | |||
| 480 | bound states | ||
| 481 | |||
| 482 | 100 energy: -54.47671 iteration loops: 6 | ||
| 483 | 200 energy: -4.17535 iteration loops: 11 | ||
| 484 | 300 energy: -0.29422 iteration loops: 12 | ||
| 485 | 210 energy: -2.79007 iteration loops: 8 | ||
| 486 | 310 energy: -0.11055 iteration loops: 9 | ||
| 487 | 100 energy: -54.47671 iteration loops: 6 | ||
| 488 | 200 energy: -4.17535 iteration loops: 11 | ||
| 489 | 300 energy: -0.29422 iteration loops: 12 | ||
| 490 | 210 energy: -2.79007 iteration loops: 8 | ||
| 491 | |||
| 492 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 493 | induced moment: 1.00000 | ||
| 494 | |||
| 495 | energy terms | ||
| 496 | energy eigenvalue sum: -0.134744E+03 | ||
| 497 | kin: 0.187132E+03 0.186409E+03 coul: -0.468433E+03 exc: -0.184789E+02 | ||
| 498 | |||
| 499 | total energy: -0.2481140E+03 | ||
| 500 | valence energy: -0.2422917E+03 | ||
| 501 | |||
| 502 | |||
| 503 | |||
| 504 | ********************* iteration: 3 *********************** | ||
| 505 | |||
| 506 | l = 0, 5 bound states | ||
| 507 | l = 1, 3 bound states | ||
| 508 | l = 2, 1 bound states | ||
| 509 | l = 0, 5 bound states | ||
| 510 | l = 1, 3 bound states | ||
| 511 | l = 2, 1 bound states | ||
| 512 | |||
| 513 | |||
| 514 | bound states | ||
| 515 | |||
| 516 | 100 energy: -55.36892 iteration loops: 5 | ||
| 517 | 200 energy: -4.29777 iteration loops: 5 | ||
| 518 | 300 energy: -0.36089 iteration loops: 7 | ||
| 519 | 210 energy: -2.91215 iteration loops: 6 | ||
| 520 | 310 energy: -0.16411 iteration loops: 8 | ||
| 521 | 100 energy: -55.36808 iteration loops: 5 | ||
| 522 | 200 energy: -4.29667 iteration loops: 5 | ||
| 523 | 300 energy: -0.34758 iteration loops: 7 | ||
| 524 | 210 energy: -2.91076 iteration loops: 6 | ||
| 525 | |||
| 526 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 527 | induced moment: 1.00000 | ||
| 528 | |||
| 529 | energy terms | ||
| 530 | energy eigenvalue sum: -0.137673E+03 | ||
| 531 | kin: 0.190704E+03 0.189800E+03 coul: -0.470290E+03 exc: -0.186975E+02 | ||
| 532 | |||
| 533 | total energy: -0.2461560E+03 | ||
| 534 | valence energy: -0.2469787E+03 | ||
| 535 | |||
| 536 | |||
| 537 | |||
| 538 | ********************* iteration: 4 *********************** | ||
| 539 | |||
| 540 | l = 0, 5 bound states | ||
| 541 | l = 1, 3 bound states | ||
| 542 | l = 2, 1 bound states | ||
| 543 | l = 0, 4 bound states | ||
| 544 | l = 1, 3 bound states | ||
| 545 | |||
| 546 | |||
| 547 | bound states | ||
| 548 | |||
| 549 | 100 energy: -55.55097 iteration loops: 4 | ||
| 550 | 200 energy: -4.20776 iteration loops: 4 | ||
| 551 | 300 energy: -0.35526 iteration loops: 7 | ||
| 552 | 210 energy: -2.81804 iteration loops: 5 | ||
| 553 | 310 energy: -0.15966 iteration loops: 6 | ||
| 554 | 100 energy: -55.54955 iteration loops: 4 | ||
| 555 | 200 energy: -4.20596 iteration loops: 4 | ||
| 556 | 300 energy: -0.33342 iteration loops: 6 | ||
| 557 | 210 energy: -2.81575 iteration loops: 5 | ||
| 558 | |||
| 559 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 560 | induced moment: 1.00000 | ||
| 561 | |||
| 562 | energy terms | ||
| 563 | energy eigenvalue sum: -0.137264E+03 | ||
| 564 | kin: 0.190734E+03 0.189832E+03 coul: -0.468741E+03 exc: -0.186828E+02 | ||
| 565 | |||
| 566 | total energy: -0.2441225E+03 | ||
| 567 | valence energy: -0.2463262E+03 | ||
| 568 | |||
| 569 | |||
| 570 | |||
| 571 | ********************* iteration: 5 *********************** | ||
| 572 | |||
| 573 | l = 0, 4 bound states | ||
| 574 | l = 1, 3 bound states | ||
| 575 | l = 0, 4 bound states | ||
| 576 | l = 1, 2 bound states | ||
| 577 | |||
| 578 | |||
| 579 | bound states | ||
| 580 | |||
| 581 | 100 energy: -55.51177 iteration loops: 4 | ||
| 582 | 200 energy: -4.09189 iteration loops: 5 | ||
| 583 | 300 energy: -0.33274 iteration loops: 6 | ||
| 584 | 210 energy: -2.69809 iteration loops: 6 | ||
| 585 | 310 energy: -0.14172 iteration loops: 8 | ||
| 586 | 100 energy: -55.51008 iteration loops: 4 | ||
| 587 | 200 energy: -4.08978 iteration loops: 5 | ||
| 588 | 300 energy: -0.30655 iteration loops: 5 | ||
| 589 | 210 energy: -2.69538 iteration loops: 6 | ||
| 590 | |||
| 591 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 592 | induced moment: 1.00000 | ||
| 593 | |||
| 594 | energy terms | ||
| 595 | energy eigenvalue sum: -0.136165E+03 | ||
| 596 | kin: 0.189870E+03 0.189016E+03 coul: -0.466985E+03 exc: -0.186108E+02 | ||
| 597 | |||
| 598 | total energy: -0.2428752E+03 | ||
| 599 | valence energy: -0.2445257E+03 | ||
| 600 | |||
| 601 | |||
| 602 | |||
| 603 | ********************* iteration: 6 *********************** | ||
| 604 | |||
| 605 | l = 0, 4 bound states | ||
| 606 | l = 1, 3 bound states | ||
| 607 | l = 0, 4 bound states | ||
| 608 | l = 1, 2 bound states | ||
| 609 | |||
| 610 | |||
| 611 | bound states | ||
| 612 | |||
| 613 | 100 energy: -55.45132 iteration loops: 4 | ||
| 614 | 200 energy: -4.01239 iteration loops: 4 | ||
| 615 | 300 energy: -0.31424 iteration loops: 5 | ||
| 616 | 210 energy: -2.61641 iteration loops: 5 | ||
| 617 | 310 energy: -0.12716 iteration loops: 9 | ||
| 618 | 100 energy: -55.44954 iteration loops: 4 | ||
| 619 | 200 energy: -4.01021 iteration loops: 4 | ||
| 620 | 300 energy: -0.28628 iteration loops: 5 | ||
| 621 | 210 energy: -2.61358 iteration loops: 5 | ||
| 622 | |||
| 623 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 624 | induced moment: 1.00000 | ||
| 625 | |||
| 626 | energy terms | ||
| 627 | energy eigenvalue sum: -0.135341E+03 | ||
| 628 | kin: 0.189155E+03 0.188346E+03 coul: -0.465936E+03 exc: -0.185527E+02 | ||
| 629 | |||
| 630 | total energy: -0.2423289E+03 | ||
| 631 | valence energy: -0.2431501E+03 | ||
| 632 | |||
| 633 | |||
| 634 | |||
| 635 | ********************* iteration: 7 *********************** | ||
| 636 | |||
| 637 | l = 0, 4 bound states | ||
| 638 | l = 1, 3 bound states | ||
| 639 | l = 0, 4 bound states | ||
| 640 | l = 1, 2 bound states | ||
| 641 | |||
| 642 | |||
| 643 | bound states | ||
| 644 | |||
| 645 | 100 energy: -55.42092 iteration loops: 3 | ||
| 646 | 200 energy: -3.97283 iteration loops: 5 | ||
| 647 | 300 energy: -0.30360 iteration loops: 5 | ||
| 648 | 210 energy: -2.57639 iteration loops: 5 | ||
| 649 | 310 energy: -0.11875 iteration loops: 5 | ||
| 650 | 100 energy: -55.41915 iteration loops: 3 | ||
| 651 | 200 energy: -3.97066 iteration loops: 5 | ||
| 652 | 300 energy: -0.27518 iteration loops: 5 | ||
| 653 | 210 energy: -2.57357 iteration loops: 5 | ||
| 654 | |||
| 655 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 656 | induced moment: 1.00000 | ||
| 657 | |||
| 658 | energy terms | ||
| 659 | energy eigenvalue sum: -0.134931E+03 | ||
| 660 | kin: 0.188797E+03 0.188014E+03 coul: -0.465552E+03 exc: -0.185233E+02 | ||
| 661 | |||
| 662 | total energy: -0.2421949E+03 | ||
| 663 | valence energy: -0.2424598E+03 | ||
| 664 | |||
| 665 | |||
| 666 | |||
| 667 | ********************* iteration: 8 *********************** | ||
| 668 | |||
| 669 | l = 0, 4 bound states | ||
| 670 | l = 1, 2 bound states | ||
| 671 | l = 0, 4 bound states | ||
| 672 | l = 1, 2 bound states | ||
| 673 | |||
| 674 | |||
| 675 | bound states | ||
| 676 | |||
| 677 | 100 energy: -55.41596 iteration loops: 3 | ||
| 678 | 200 energy: -3.95882 iteration loops: 5 | ||
| 679 | 300 energy: -0.29885 iteration loops: 5 | ||
| 680 | 210 energy: -2.56284 iteration loops: 4 | ||
| 681 | 310 energy: -0.11484 iteration loops: 5 | ||
| 682 | 100 energy: -55.41421 iteration loops: 3 | ||
| 683 | 200 energy: -3.95669 iteration loops: 5 | ||
| 684 | 300 energy: -0.27046 iteration loops: 5 | ||
| 685 | 210 energy: -2.56007 iteration loops: 4 | ||
| 686 | |||
| 687 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 688 | induced moment: 1.00000 | ||
| 689 | |||
| 690 | energy terms | ||
| 691 | energy eigenvalue sum: -0.134799E+03 | ||
| 692 | kin: 0.188694E+03 0.187922E+03 coul: -0.465531E+03 exc: -0.185148E+02 | ||
| 693 | |||
| 694 | total energy: -0.2422287E+03 | ||
| 695 | valence energy: -0.2422434E+03 | ||
| 696 | |||
| 697 | |||
| 698 | |||
| 699 | ********************* iteration: 9 *********************** | ||
| 700 | |||
| 701 | l = 0, 4 bound states | ||
| 702 | l = 1, 2 bound states | ||
| 703 | l = 0, 4 bound states | ||
| 704 | l = 1, 2 bound states | ||
| 705 | |||
| 706 | |||
| 707 | bound states | ||
| 708 | |||
| 709 | 100 energy: -55.42156 iteration loops: 4 | ||
| 710 | 200 energy: -3.95653 iteration loops: 4 | ||
| 711 | 300 energy: -0.29725 iteration loops: 5 | ||
| 712 | 210 energy: -2.56125 iteration loops: 4 | ||
| 713 | 310 energy: -0.11332 iteration loops: 5 | ||
| 714 | 100 energy: -55.41983 iteration loops: 4 | ||
| 715 | 200 energy: -3.95443 iteration loops: 4 | ||
| 716 | 300 energy: -0.26899 iteration loops: 5 | ||
| 717 | 210 energy: -2.55852 iteration loops: 4 | ||
| 718 | |||
| 719 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 720 | induced moment: 1.00000 | ||
| 721 | |||
| 722 | energy terms | ||
| 723 | energy eigenvalue sum: -0.134791E+03 | ||
| 724 | kin: 0.188705E+03 0.187936E+03 coul: -0.465626E+03 exc: -0.185158E+02 | ||
| 725 | |||
| 726 | total energy: -0.2422928E+03 | ||
| 727 | valence energy: -0.2422437E+03 | ||
| 728 | |||
| 729 | |||
| 730 | |||
| 731 | ********************* iteration: 10 *********************** | ||
| 732 | |||
| 733 | l = 0, 4 bound states | ||
| 734 | l = 1, 2 bound states | ||
| 735 | l = 0, 4 bound states | ||
| 736 | l = 1, 2 bound states | ||
| 737 | |||
| 738 | |||
| 739 | bound states | ||
| 740 | |||
| 741 | 100 energy: -55.42793 iteration loops: 4 | ||
| 742 | 200 energy: -3.95770 iteration loops: 4 | ||
| 743 | 300 energy: -0.29690 iteration loops: 4 | ||
| 744 | 210 energy: -2.56301 iteration loops: 4 | ||
| 745 | 310 energy: -0.11279 iteration loops: 5 | ||
| 746 | 100 energy: -55.42622 iteration loops: 4 | ||
| 747 | 200 energy: -3.95562 iteration loops: 4 | ||
| 748 | 300 energy: -0.26872 iteration loops: 4 | ||
| 749 | 210 energy: -2.56031 iteration loops: 4 | ||
| 750 | |||
| 751 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 752 | induced moment: 1.00000 | ||
| 753 | |||
| 754 | energy terms | ||
| 755 | energy eigenvalue sum: -0.134816E+03 | ||
| 756 | kin: 0.188741E+03 0.187972E+03 coul: -0.465715E+03 exc: -0.185191E+02 | ||
| 757 | |||
| 758 | total energy: -0.2423368E+03 | ||
| 759 | valence energy: -0.2422989E+03 | ||
| 760 | |||
| 761 | |||
| 762 | |||
| 763 | ********************* iteration: 11 *********************** | ||
| 764 | |||
| 765 | l = 0, 4 bound states | ||
| 766 | l = 1, 2 bound states | ||
| 767 | l = 0, 4 bound states | ||
| 768 | l = 1, 2 bound states | ||
| 769 | |||
| 770 | |||
| 771 | bound states | ||
| 772 | |||
| 773 | 100 energy: -55.43163 iteration loops: 3 | ||
| 774 | 200 energy: -3.95890 iteration loops: 4 | ||
| 775 | 300 energy: -0.29685 iteration loops: 4 | ||
| 776 | 210 energy: -2.56458 iteration loops: 3 | ||
| 777 | 310 energy: -0.11256 iteration loops: 5 | ||
| 778 | 100 energy: -55.42992 iteration loops: 3 | ||
| 779 | 200 energy: -3.95682 iteration loops: 4 | ||
| 780 | 300 energy: -0.26871 iteration loops: 4 | ||
| 781 | 210 energy: -2.56189 iteration loops: 3 | ||
| 782 | |||
| 783 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 784 | induced moment: 1.00000 | ||
| 785 | |||
| 786 | energy terms | ||
| 787 | energy eigenvalue sum: -0.134835E+03 | ||
| 788 | kin: 0.188768E+03 0.187998E+03 coul: -0.465764E+03 exc: -0.185217E+02 | ||
| 789 | |||
| 790 | total energy: -0.2423554E+03 | ||
| 791 | valence energy: -0.2423421E+03 | ||
| 792 | |||
| 793 | |||
| 794 | |||
| 795 | ********************* iteration: 12 *********************** | ||
| 796 | |||
| 797 | l = 0, 4 bound states | ||
| 798 | l = 1, 2 bound states | ||
| 799 | l = 0, 4 bound states | ||
| 800 | l = 1, 2 bound states | ||
| 801 | |||
| 802 | |||
| 803 | bound states | ||
| 804 | |||
| 805 | 100 energy: -55.43277 iteration loops: 3 | ||
| 806 | 200 energy: -3.95934 iteration loops: 4 | ||
| 807 | 300 energy: -0.29679 iteration loops: 4 | ||
| 808 | 210 energy: -2.56521 iteration loops: 3 | ||
| 809 | 310 energy: -0.11238 iteration loops: 5 | ||
| 810 | 100 energy: -55.43107 iteration loops: 3 | ||
| 811 | 200 energy: -3.95727 iteration loops: 4 | ||
| 812 | 300 energy: -0.26864 iteration loops: 4 | ||
| 813 | 210 energy: -2.56252 iteration loops: 3 | ||
| 814 | |||
| 815 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 816 | induced moment: 1.00000 | ||
| 817 | |||
| 818 | energy terms | ||
| 819 | energy eigenvalue sum: -0.134841E+03 | ||
| 820 | kin: 0.188779E+03 0.188008E+03 coul: -0.465781E+03 exc: -0.185229E+02 | ||
| 821 | |||
| 822 | total energy: -0.2423586E+03 | ||
| 823 | valence energy: -0.2423610E+03 | ||
| 824 | |||
| 825 | |||
| 826 | |||
| 827 | ********************* iteration: 13 *********************** | ||
| 828 | |||
| 829 | l = 0, 4 bound states | ||
| 830 | l = 1, 2 bound states | ||
| 831 | l = 0, 4 bound states | ||
| 832 | l = 1, 2 bound states | ||
| 833 | |||
| 834 | |||
| 835 | bound states | ||
| 836 | |||
| 837 | 100 energy: -55.43252 iteration loops: 3 | ||
| 838 | 200 energy: -3.95924 iteration loops: 3 | ||
| 839 | 300 energy: -0.29667 iteration loops: 4 | ||
| 840 | 210 energy: -2.56520 iteration loops: 3 | ||
| 841 | 310 energy: -0.11222 iteration loops: 4 | ||
| 842 | 100 energy: -55.43081 iteration loops: 3 | ||
| 843 | 200 energy: -3.95717 iteration loops: 3 | ||
| 844 | 300 energy: -0.26851 iteration loops: 4 | ||
| 845 | 210 energy: -2.56251 iteration loops: 3 | ||
| 846 | |||
| 847 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 848 | induced moment: 1.00000 | ||
| 849 | |||
| 850 | energy terms | ||
| 851 | energy eigenvalue sum: -0.134840E+03 | ||
| 852 | kin: 0.188780E+03 0.188009E+03 coul: -0.465781E+03 exc: -0.185232E+02 | ||
| 853 | |||
| 854 | total energy: -0.2423557E+03 | ||
| 855 | valence energy: -0.2423635E+03 | ||
| 856 | |||
| 857 | |||
| 858 | |||
| 859 | ********************* iteration: 14 *********************** | ||
| 860 | |||
| 861 | l = 0, 4 bound states | ||
| 862 | l = 1, 2 bound states | ||
| 863 | l = 0, 4 bound states | ||
| 864 | l = 1, 2 bound states | ||
| 865 | |||
| 866 | |||
| 867 | bound states | ||
| 868 | |||
| 869 | 100 energy: -55.43184 iteration loops: 4 | ||
| 870 | 200 energy: -3.95896 iteration loops: 4 | ||
| 871 | 300 energy: -0.29655 iteration loops: 4 | ||
| 872 | 210 energy: -2.56494 iteration loops: 3 | ||
| 873 | 310 energy: -0.11208 iteration loops: 4 | ||
| 874 | 100 energy: -55.43013 iteration loops: 4 | ||
| 875 | 200 energy: -3.95688 iteration loops: 4 | ||
| 876 | 300 energy: -0.26838 iteration loops: 4 | ||
| 877 | 210 energy: -2.56225 iteration loops: 3 | ||
| 878 | |||
| 879 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 880 | induced moment: 1.00000 | ||
| 881 | |||
| 882 | energy terms | ||
| 883 | energy eigenvalue sum: -0.134836E+03 | ||
| 884 | kin: 0.188777E+03 0.188007E+03 coul: -0.465777E+03 exc: -0.185231E+02 | ||
| 885 | |||
| 886 | total energy: -0.2423522E+03 | ||
| 887 | valence energy: -0.2423593E+03 | ||
| 888 | |||
| 889 | |||
| 890 | |||
| 891 | ********************* iteration: 15 *********************** | ||
| 892 | |||
| 893 | l = 0, 4 bound states | ||
| 894 | l = 1, 2 bound states | ||
| 895 | l = 0, 4 bound states | ||
| 896 | l = 1, 2 bound states | ||
| 897 | |||
| 898 | |||
| 899 | bound states | ||
| 900 | |||
| 901 | 100 energy: -55.43124 iteration loops: 3 | ||
| 902 | 200 energy: -3.95870 iteration loops: 4 | ||
| 903 | 300 energy: -0.29644 iteration loops: 4 | ||
| 904 | 210 energy: -2.56469 iteration loops: 3 | ||
| 905 | 310 energy: -0.11199 iteration loops: 4 | ||
| 906 | 100 energy: -55.42953 iteration loops: 3 | ||
| 907 | 200 energy: -3.95663 iteration loops: 4 | ||
| 908 | 300 energy: -0.26827 iteration loops: 4 | ||
| 909 | 210 energy: -2.56199 iteration loops: 3 | ||
| 910 | |||
| 911 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 912 | induced moment: 1.00000 | ||
| 913 | |||
| 914 | energy terms | ||
| 915 | energy eigenvalue sum: -0.134833E+03 | ||
| 916 | kin: 0.188774E+03 0.188004E+03 coul: -0.465772E+03 exc: -0.185230E+02 | ||
| 917 | |||
| 918 | total energy: -0.2423499E+03 | ||
| 919 | valence energy: -0.2423544E+03 | ||
| 920 | |||
| 921 | |||
| 922 | |||
| 923 | ********************* iteration: 16 *********************** | ||
| 924 | |||
| 925 | l = 0, 4 bound states | ||
| 926 | l = 1, 2 bound states | ||
| 927 | l = 0, 4 bound states | ||
| 928 | l = 1, 2 bound states | ||
| 929 | |||
| 930 | |||
| 931 | bound states | ||
| 932 | |||
| 933 | 100 energy: -55.43086 iteration loops: 3 | ||
| 934 | 200 energy: -3.95854 iteration loops: 3 | ||
| 935 | 300 energy: -0.29638 iteration loops: 4 | ||
| 936 | 210 energy: -2.56452 iteration loops: 3 | ||
| 937 | 310 energy: -0.11193 iteration loops: 4 | ||
| 938 | 100 energy: -55.42915 iteration loops: 3 | ||
| 939 | 200 energy: -3.95646 iteration loops: 3 | ||
| 940 | 300 energy: -0.26820 iteration loops: 4 | ||
| 941 | 210 energy: -2.56183 iteration loops: 3 | ||
| 942 | |||
| 943 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 944 | induced moment: 1.00000 | ||
| 945 | |||
| 946 | energy terms | ||
| 947 | energy eigenvalue sum: -0.134831E+03 | ||
| 948 | kin: 0.188772E+03 0.188002E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 949 | |||
| 950 | total energy: -0.2423489E+03 | ||
| 951 | valence energy: -0.2423511E+03 | ||
| 952 | |||
| 953 | |||
| 954 | |||
| 955 | ********************* iteration: 17 *********************** | ||
| 956 | |||
| 957 | l = 0, 4 bound states | ||
| 958 | l = 1, 2 bound states | ||
| 959 | l = 0, 4 bound states | ||
| 960 | l = 1, 2 bound states | ||
| 961 | |||
| 962 | |||
| 963 | bound states | ||
| 964 | |||
| 965 | 100 energy: -55.43068 iteration loops: 2 | ||
| 966 | 200 energy: -3.95846 iteration loops: 3 | ||
| 967 | 300 energy: -0.29634 iteration loops: 4 | ||
| 968 | 210 energy: -2.56445 iteration loops: 3 | ||
| 969 | 310 energy: -0.11190 iteration loops: 4 | ||
| 970 | 100 energy: -55.42897 iteration loops: 2 | ||
| 971 | 200 energy: -3.95639 iteration loops: 3 | ||
| 972 | 300 energy: -0.26817 iteration loops: 4 | ||
| 973 | 210 energy: -2.56176 iteration loops: 3 | ||
| 974 | |||
| 975 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 976 | induced moment: 1.00000 | ||
| 977 | |||
| 978 | energy terms | ||
| 979 | energy eigenvalue sum: -0.134830E+03 | ||
| 980 | kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 981 | |||
| 982 | total energy: -0.2423487E+03 | ||
| 983 | valence energy: -0.2423495E+03 | ||
| 984 | |||
| 985 | |||
| 986 | |||
| 987 | ********************* iteration: 18 *********************** | ||
| 988 | |||
| 989 | l = 0, 4 bound states | ||
| 990 | l = 1, 2 bound states | ||
| 991 | l = 0, 4 bound states | ||
| 992 | l = 1, 2 bound states | ||
| 993 | |||
| 994 | |||
| 995 | bound states | ||
| 996 | |||
| 997 | 100 energy: -55.43062 iteration loops: 2 | ||
| 998 | 200 energy: -3.95843 iteration loops: 3 | ||
| 999 | 300 energy: -0.29633 iteration loops: 4 | ||
| 1000 | 210 energy: -2.56442 iteration loops: 3 | ||
| 1001 | 310 energy: -0.11188 iteration loops: 4 | ||
| 1002 | 100 energy: -55.42891 iteration loops: 2 | ||
| 1003 | 200 energy: -3.95636 iteration loops: 3 | ||
| 1004 | 300 energy: -0.26815 iteration loops: 4 | ||
| 1005 | 210 energy: -2.56173 iteration loops: 3 | ||
| 1006 | |||
| 1007 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1008 | induced moment: 1.00000 | ||
| 1009 | |||
| 1010 | energy terms | ||
| 1011 | energy eigenvalue sum: -0.134829E+03 | ||
| 1012 | kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 1013 | |||
| 1014 | total energy: -0.2423488E+03 | ||
| 1015 | valence energy: -0.2423489E+03 | ||
| 1016 | |||
| 1017 | |||
| 1018 | |||
| 1019 | ********************* iteration: 19 *********************** | ||
| 1020 | |||
| 1021 | l = 0, 4 bound states | ||
| 1022 | l = 1, 2 bound states | ||
| 1023 | l = 0, 4 bound states | ||
| 1024 | l = 1, 2 bound states | ||
| 1025 | |||
| 1026 | |||
| 1027 | bound states | ||
| 1028 | |||
| 1029 | 100 energy: -55.43060 iteration loops: 2 | ||
| 1030 | 200 energy: -3.95843 iteration loops: 3 | ||
| 1031 | 300 energy: -0.29632 iteration loops: 3 | ||
| 1032 | 210 energy: -2.56442 iteration loops: 3 | ||
| 1033 | 310 energy: -0.11188 iteration loops: 4 | ||
| 1034 | 100 energy: -55.42889 iteration loops: 2 | ||
| 1035 | 200 energy: -3.95636 iteration loops: 3 | ||
| 1036 | 300 energy: -0.26814 iteration loops: 3 | ||
| 1037 | 210 energy: -2.56173 iteration loops: 3 | ||
| 1038 | |||
| 1039 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1040 | induced moment: 1.00000 | ||
| 1041 | |||
| 1042 | energy terms | ||
| 1043 | energy eigenvalue sum: -0.134829E+03 | ||
| 1044 | kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 1045 | |||
| 1046 | total energy: -0.2423489E+03 | ||
| 1047 | valence energy: -0.2423488E+03 | ||
| 1048 | |||
| 1049 | |||
| 1050 | |||
| 1051 | ********************* iteration: 20 *********************** | ||
| 1052 | |||
| 1053 | l = 0, 4 bound states | ||
| 1054 | l = 1, 2 bound states | ||
| 1055 | l = 0, 4 bound states | ||
| 1056 | l = 1, 2 bound states | ||
| 1057 | |||
| 1058 | |||
| 1059 | bound states | ||
| 1060 | |||
| 1061 | 100 energy: -55.43060 iteration loops: 2 | ||
| 1062 | 200 energy: -3.95844 iteration loops: 3 | ||
| 1063 | 300 energy: -0.29632 iteration loops: 3 | ||
| 1064 | 210 energy: -2.56443 iteration loops: 3 | ||
| 1065 | 310 energy: -0.11188 iteration loops: 3 | ||
| 1066 | 100 energy: -55.42889 iteration loops: 2 | ||
| 1067 | 200 energy: -3.95636 iteration loops: 3 | ||
| 1068 | 300 energy: -0.26814 iteration loops: 3 | ||
| 1069 | 210 energy: -2.56174 iteration loops: 3 | ||
| 1070 | |||
| 1071 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1072 | induced moment: 1.00000 | ||
| 1073 | |||
| 1074 | energy terms | ||
| 1075 | energy eigenvalue sum: -0.134829E+03 | ||
| 1076 | kin: 0.188771E+03 0.188000E+03 coul: -0.465768E+03 exc: -0.185228E+02 | ||
| 1077 | |||
| 1078 | total energy: -0.2423490E+03 | ||
| 1079 | valence energy: -0.2423489E+03 | ||
| 1080 | |||
| 1081 | |||
| 1082 | |||
| 1083 | ********************* iteration: 21 *********************** | ||
| 1084 | |||
| 1085 | l = 0, 4 bound states | ||
| 1086 | l = 1, 2 bound states | ||
| 1087 | l = 0, 4 bound states | ||
| 1088 | l = 1, 2 bound states | ||
| 1089 | |||
| 1090 | |||
| 1091 | bound states | ||
| 1092 | |||
| 1093 | 100 energy: -55.43061 iteration loops: 7 | ||
| 1094 | 200 energy: -3.95844 iteration loops: 3 | ||
| 1095 | 300 energy: -0.29632 iteration loops: 3 | ||
| 1096 | 210 energy: -2.56443 iteration loops: 3 | ||
| 1097 | 310 energy: -0.11188 iteration loops: 3 | ||
| 1098 | 100 energy: -55.42890 iteration loops: 2 | ||
| 1099 | 200 energy: -3.95637 iteration loops: 3 | ||
| 1100 | 300 energy: -0.26814 iteration loops: 3 | ||
| 1101 | 210 energy: -2.56174 iteration loops: 3 | ||
| 1102 | |||
| 1103 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1104 | induced moment: 1.00000 | ||
| 1105 | |||
| 1106 | energy terms | ||
| 1107 | energy eigenvalue sum: -0.134829E+03 | ||
| 1108 | kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 1109 | |||
| 1110 | total energy: -0.2423491E+03 | ||
| 1111 | valence energy: -0.2423490E+03 | ||
| 1112 | |||
| 1113 | |||
| 1114 | |||
| 1115 | ********************* iteration: 22 *********************** | ||
| 1116 | |||
| 1117 | l = 0, 4 bound states | ||
| 1118 | l = 1, 2 bound states | ||
| 1119 | l = 0, 4 bound states | ||
| 1120 | l = 1, 2 bound states | ||
| 1121 | |||
| 1122 | |||
| 1123 | bound states | ||
| 1124 | |||
| 1125 | 100 energy: -55.43061 iteration loops: 2 | ||
| 1126 | 200 energy: -3.95844 iteration loops: 3 | ||
| 1127 | 300 energy: -0.29632 iteration loops: 3 | ||
| 1128 | 210 energy: -2.56444 iteration loops: 3 | ||
| 1129 | 310 energy: -0.11188 iteration loops: 3 | ||
| 1130 | 100 energy: -55.42890 iteration loops: 2 | ||
| 1131 | 200 energy: -3.95637 iteration loops: 3 | ||
| 1132 | 300 energy: -0.26815 iteration loops: 3 | ||
| 1133 | 210 energy: -2.56174 iteration loops: 3 | ||
| 1134 | |||
| 1135 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1136 | induced moment: 1.00000 | ||
| 1137 | |||
| 1138 | energy terms | ||
| 1139 | energy eigenvalue sum: -0.134829E+03 | ||
| 1140 | kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 1141 | |||
| 1142 | total energy: -0.2423491E+03 | ||
| 1143 | valence energy: -0.2423491E+03 | ||
| 1144 | |||
| 1145 | |||
| 1146 | |||
| 1147 | ********************* iteration: 23 *********************** | ||
| 1148 | |||
| 1149 | l = 0, 4 bound states | ||
| 1150 | l = 1, 2 bound states | ||
| 1151 | l = 0, 4 bound states | ||
| 1152 | l = 1, 2 bound states | ||
| 1153 | |||
| 1154 | |||
| 1155 | bound states | ||
| 1156 | |||
| 1157 | 100 energy: -55.43061 iteration loops: 2 | ||
| 1158 | 200 energy: -3.95844 iteration loops: 3 | ||
| 1159 | 300 energy: -0.29632 iteration loops: 3 | ||
| 1160 | 210 energy: -2.56444 iteration loops: 3 | ||
| 1161 | 310 energy: -0.11188 iteration loops: 3 | ||
| 1162 | 100 energy: -55.42890 iteration loops: 2 | ||
| 1163 | 200 energy: -3.95637 iteration loops: 3 | ||
| 1164 | 300 energy: -0.26815 iteration loops: 3 | ||
| 1165 | 210 energy: -2.56174 iteration loops: 3 | ||
| 1166 | |||
| 1167 | integr charges: total 13.0000001 valence: 13.0000001 0.0000000 | ||
| 1168 | induced moment: 1.00000 | ||
| 1169 | |||
| 1170 | energy terms | ||
| 1171 | energy eigenvalue sum: -0.134829E+03 | ||
| 1172 | kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 | ||
| 1173 | |||
| 1174 | total energy: -0.2423491E+03 | ||
| 1175 | valence energy: -0.2423491E+03 | ||
diff --git a/src/labat/atomctrl.dat b/src/labat/atomctrl.dat new file mode 100644 index 0000000..6fa2eee --- /dev/null +++ b/src/labat/atomctrl.dat | |||
| @@ -0,0 +1,15 @@ | |||
| 1 | 13 0 | ||
| 2 | 10 40 0.2000 | ||
| 3 | 0.5000 0.00001 0.005 | ||
| 4 | 30 0 1 0 | ||
| 5 | 5 2 2 | ||
| 6 | 100 -84.5000 1 1 0 | ||
| 7 | 200 -16.2450 1 1 0 | ||
| 8 | 210 -5.3356 3 1 0 | ||
| 9 | 300 -0.7812 1 1 0 | ||
| 10 | 310 -0.2312 1 1 0 | ||
| 11 | 100 -84.5000 1 1 0 | ||
| 12 | 200 -16.2450 1 1 0 | ||
| 13 | 210 -5.3356 3 1 0 | ||
| 14 | 300 -0.7812 1 1 0 | ||
| 15 | 310 -0.2312 0 1 0 | ||
diff --git a/src/labat/atomdens.dat b/src/labat/atomdens.dat new file mode 100644 index 0000000..65d8de7 --- /dev/null +++ b/src/labat/atomdens.dat | |||
| @@ -0,0 +1,401 @@ | |||
| 1 | 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 | ||
| 2 | 0.500000000000E-03 0.436175457142E-02 0.000000000000E+00 | ||
| 3 | 0.100000000000E-02 0.172211515283E-01 0.000000000000E+00 | ||
| 4 | 0.150000000000E-02 0.382459117112E-01 0.000000000000E+00 | ||
| 5 | 0.200000000000E-02 0.671124120455E-01 0.000000000000E+00 | ||
| 6 | 0.250000000000E-02 0.103505537733E+00 0.000000000000E+00 | ||
| 7 | 0.300000000000E-02 0.147118470048E+00 0.000000000000E+00 | ||
| 8 | 0.350000000000E-02 0.197652522367E+00 0.000000000000E+00 | ||
| 9 | 0.400000000000E-02 0.254816957219E+00 0.000000000000E+00 | ||
| 10 | 0.450000000000E-02 0.318328815746E+00 0.000000000000E+00 | ||
| 11 | 0.500000000000E-02 0.387912747299E+00 0.000000000000E+00 | ||
| 12 | 0.550000000000E-02 0.463300842732E+00 0.000000000000E+00 | ||
| 13 | 0.600000000000E-02 0.544232471462E+00 0.000000000000E+00 | ||
| 14 | 0.650000000000E-02 0.630454120441E+00 0.000000000000E+00 | ||
| 15 | 0.700000000000E-02 0.721719237721E+00 0.000000000000E+00 | ||
| 16 | 0.750000000000E-02 0.817788077185E+00 0.000000000000E+00 | ||
| 17 | 0.800000000000E-02 0.918427548340E+00 0.000000000000E+00 | ||
| 18 | 0.850000000000E-02 0.102341106664E+01 0.000000000000E+00 | ||
| 19 | 0.900000000000E-02 0.113251840931E+01 0.000000000000E+00 | ||
| 20 | 0.950000000000E-02 0.124553557108E+01 0.000000000000E+00 | ||
| 21 | 0.100000000000E-01 0.136225462590E+01 0.000000000000E+00 | ||
| 22 | 0.105000000000E-01 0.148247358782E+01 0.000000000000E+00 | ||
| 23 | 0.110000000000E-01 0.160599627846E+01 0.000000000000E+00 | ||
| 24 | 0.115000000000E-01 0.173263219287E+01 0.000000000000E+00 | ||
| 25 | 0.120000000000E-01 0.186219637254E+01 0.000000000000E+00 | ||
| 26 | 0.125000000000E-01 0.199450927612E+01 0.000000000000E+00 | ||
| 27 | 0.130000000000E-01 0.212939665777E+01 0.000000000000E+00 | ||
| 28 | 0.135000000000E-01 0.226668944255E+01 0.000000000000E+00 | ||
| 29 | 0.140000000000E-01 0.240622360993E+01 0.000000000000E+00 | ||
| 30 | 0.145000000000E-01 0.254784007371E+01 0.000000000000E+00 | ||
| 31 | 0.150000000000E-01 0.269138457059E+01 0.000000000000E+00 | ||
| 32 | 0.155000000000E-01 0.283670754435E+01 0.000000000000E+00 | ||
| 33 | 0.160000000000E-01 0.298366403931E+01 0.000000000000E+00 | ||
| 34 | 0.165000000000E-01 0.313211358875E+01 0.000000000000E+00 | ||
| 35 | 0.170000000000E-01 0.328192011295E+01 0.000000000000E+00 | ||
| 36 | 0.175000000000E-01 0.343295181175E+01 0.000000000000E+00 | ||
| 37 | 0.180000000000E-01 0.358508106710E+01 0.000000000000E+00 | ||
| 38 | 0.185000000000E-01 0.373818433947E+01 0.000000000000E+00 | ||
| 39 | 0.190000000000E-01 0.389214207482E+01 0.000000000000E+00 | ||
| 40 | 0.195000000000E-01 0.404683860473E+01 0.000000000000E+00 | ||
| 41 | 0.200000000000E-01 0.420216205770E+01 0.000000000000E+00 | ||
| 42 | 0.210000000000E-01 0.451426066096E+01 0.000000000000E+00 | ||
| 43 | 0.220000000000E-01 0.482761538713E+01 0.000000000000E+00 | ||
| 44 | 0.230000000000E-01 0.514145874839E+01 0.000000000000E+00 | ||
| 45 | 0.240000000000E-01 0.545507568127E+01 0.000000000000E+00 | ||
| 46 | 0.250000000000E-01 0.576780090940E+01 0.000000000000E+00 | ||
| 47 | 0.260000000000E-01 0.607901658509E+01 0.000000000000E+00 | ||
| 48 | 0.270000000000E-01 0.638814985059E+01 0.000000000000E+00 | ||
| 49 | 0.280000000000E-01 0.669467068676E+01 0.000000000000E+00 | ||
| 50 | 0.290000000000E-01 0.699808966255E+01 0.000000000000E+00 | ||
| 51 | 0.300000000000E-01 0.729795597458E+01 0.000000000000E+00 | ||
| 52 | 0.310000000000E-01 0.759385537159E+01 0.000000000000E+00 | ||
| 53 | 0.320000000000E-01 0.788540837030E+01 0.000000000000E+00 | ||
| 54 | 0.330000000000E-01 0.817226834232E+01 0.000000000000E+00 | ||
| 55 | 0.340000000000E-01 0.845411989252E+01 0.000000000000E+00 | ||
| 56 | 0.350000000000E-01 0.873067709677E+01 0.000000000000E+00 | ||
| 57 | 0.360000000000E-01 0.900168202993E+01 0.000000000000E+00 | ||
| 58 | 0.370000000000E-01 0.926690314354E+01 0.000000000000E+00 | ||
| 59 | 0.380000000000E-01 0.952613393144E+01 0.000000000000E+00 | ||
| 60 | 0.390000000000E-01 0.977919143729E+01 0.000000000000E+00 | ||
| 61 | 0.400000000000E-01 0.100259150466E+02 0.000000000000E+00 | ||
| 62 | 0.410000000000E-01 0.102661651144E+02 0.000000000000E+00 | ||
| 63 | 0.420000000000E-01 0.104998218739E+02 0.000000000000E+00 | ||
| 64 | 0.430000000000E-01 0.107267841749E+02 0.000000000000E+00 | ||
| 65 | 0.440000000000E-01 0.109469684991E+02 0.000000000000E+00 | ||
| 66 | 0.450000000000E-01 0.111603078023E+02 0.000000000000E+00 | ||
| 67 | 0.460000000000E-01 0.113667506265E+02 0.000000000000E+00 | ||
| 68 | 0.470000000000E-01 0.115662600379E+02 0.000000000000E+00 | ||
| 69 | 0.480000000000E-01 0.117588128282E+02 0.000000000000E+00 | ||
| 70 | 0.490000000000E-01 0.119443985413E+02 0.000000000000E+00 | ||
| 71 | 0.500000000000E-01 0.121230187558E+02 0.000000000000E+00 | ||
| 72 | 0.510000000000E-01 0.122946861934E+02 0.000000000000E+00 | ||
| 73 | 0.520000000000E-01 0.124594240762E+02 0.000000000000E+00 | ||
| 74 | 0.530000000000E-01 0.126172653109E+02 0.000000000000E+00 | ||
| 75 | 0.540000000000E-01 0.127682519135E+02 0.000000000000E+00 | ||
| 76 | 0.550000000000E-01 0.129124342637E+02 0.000000000000E+00 | ||
| 77 | 0.560000000000E-01 0.130498705915E+02 0.000000000000E+00 | ||
| 78 | 0.570000000000E-01 0.131806262959E+02 0.000000000000E+00 | ||
| 79 | 0.580000000000E-01 0.133047734887E+02 0.000000000000E+00 | ||
| 80 | 0.590000000000E-01 0.134223903716E+02 0.000000000000E+00 | ||
| 81 | 0.600000000000E-01 0.135335608332E+02 0.000000000000E+00 | ||
| 82 | 0.620000000000E-01 0.137369231858E+02 0.000000000000E+00 | ||
| 83 | 0.640000000000E-01 0.139156271828E+02 0.000000000000E+00 | ||
| 84 | 0.660000000000E-01 0.140705011276E+02 0.000000000000E+00 | ||
| 85 | 0.680000000000E-01 0.142024242737E+02 0.000000000000E+00 | ||
| 86 | 0.700000000000E-01 0.143123149024E+02 0.000000000000E+00 | ||
| 87 | 0.720000000000E-01 0.144011220159E+02 0.000000000000E+00 | ||
| 88 | 0.740000000000E-01 0.144698156068E+02 0.000000000000E+00 | ||
| 89 | 0.760000000000E-01 0.145193802486E+02 0.000000000000E+00 | ||
| 90 | 0.780000000000E-01 0.145508072765E+02 0.000000000000E+00 | ||
| 91 | 0.800000000000E-01 0.145650899292E+02 0.000000000000E+00 | ||
| 92 | 0.820000000000E-01 0.145632171303E+02 0.000000000000E+00 | ||
| 93 | 0.840000000000E-01 0.145461698998E+02 0.000000000000E+00 | ||
| 94 | 0.860000000000E-01 0.145149164697E+02 0.000000000000E+00 | ||
| 95 | 0.880000000000E-01 0.144704097293E+02 0.000000000000E+00 | ||
| 96 | 0.900000000000E-01 0.144135834483E+02 0.000000000000E+00 | ||
| 97 | 0.920000000000E-01 0.143453505597E+02 0.000000000000E+00 | ||
| 98 | 0.940000000000E-01 0.142666002980E+02 0.000000000000E+00 | ||
| 99 | 0.960000000000E-01 0.141781971550E+02 0.000000000000E+00 | ||
| 100 | 0.980000000000E-01 0.140809787718E+02 0.000000000000E+00 | ||
| 101 | 0.100000000000E+00 0.139757554301E+02 0.000000000000E+00 | ||
| 102 | 0.102000000000E+00 0.138633085605E+02 0.000000000000E+00 | ||
| 103 | 0.104000000000E+00 0.137443906570E+02 0.000000000000E+00 | ||
| 104 | 0.106000000000E+00 0.136197242856E+02 0.000000000000E+00 | ||
| 105 | 0.108000000000E+00 0.134900023280E+02 0.000000000000E+00 | ||
| 106 | 0.110000000000E+00 0.133558873940E+02 0.000000000000E+00 | ||
| 107 | 0.112000000000E+00 0.132180123169E+02 0.000000000000E+00 | ||
| 108 | 0.114000000000E+00 0.130769798879E+02 0.000000000000E+00 | ||
| 109 | 0.116000000000E+00 0.129333635406E+02 0.000000000000E+00 | ||
| 110 | 0.118000000000E+00 0.127877073393E+02 0.000000000000E+00 | ||
| 111 | 0.120000000000E+00 0.126405268000E+02 0.000000000000E+00 | ||
| 112 | 0.122000000000E+00 0.124923090764E+02 0.000000000000E+00 | ||
| 113 | 0.124000000000E+00 0.123435138760E+02 0.000000000000E+00 | ||
| 114 | 0.126000000000E+00 0.121945737962E+02 0.000000000000E+00 | ||
| 115 | 0.128000000000E+00 0.120458953010E+02 0.000000000000E+00 | ||
| 116 | 0.130000000000E+00 0.118978591688E+02 0.000000000000E+00 | ||
| 117 | 0.132000000000E+00 0.117508215028E+02 0.000000000000E+00 | ||
| 118 | 0.134000000000E+00 0.116051142588E+02 0.000000000000E+00 | ||
| 119 | 0.136000000000E+00 0.114610462665E+02 0.000000000000E+00 | ||
| 120 | 0.138000000000E+00 0.113189038105E+02 0.000000000000E+00 | ||
| 121 | 0.140000000000E+00 0.111789516517E+02 0.000000000000E+00 | ||
| 122 | 0.144000000000E+00 0.109065733402E+02 0.000000000000E+00 | ||
| 123 | 0.148000000000E+00 0.106456277689E+02 0.000000000000E+00 | ||
| 124 | 0.152000000000E+00 0.103975360123E+02 0.000000000000E+00 | ||
| 125 | 0.156000000000E+00 0.101634506611E+02 0.000000000000E+00 | ||
| 126 | 0.160000000000E+00 0.994427827634E+01 0.000000000000E+00 | ||
| 127 | 0.164000000000E+00 0.974070118733E+01 0.000000000000E+00 | ||
| 128 | 0.168000000000E+00 0.955320856633E+01 0.000000000000E+00 | ||
| 129 | 0.172000000000E+00 0.938210818041E+01 0.000000000000E+00 | ||
| 130 | 0.176000000000E+00 0.922754822873E+01 0.000000000000E+00 | ||
| 131 | 0.180000000000E+00 0.908953714697E+01 0.000000000000E+00 | ||
| 132 | 0.184000000000E+00 0.896795938169E+01 0.000000000000E+00 | ||
| 133 | 0.188000000000E+00 0.886259238863E+01 0.000000000000E+00 | ||
| 134 | 0.192000000000E+00 0.877312004143E+01 0.000000000000E+00 | ||
| 135 | 0.196000000000E+00 0.869914699278E+01 0.000000000000E+00 | ||
| 136 | 0.200000000000E+00 0.864020983888E+01 0.000000000000E+00 | ||
| 137 | 0.204000000000E+00 0.859578907906E+01 0.000000000000E+00 | ||
| 138 | 0.208000000000E+00 0.856531822751E+01 0.000000000000E+00 | ||
| 139 | 0.212000000000E+00 0.854819364215E+01 0.000000000000E+00 | ||
| 140 | 0.216000000000E+00 0.854378181368E+01 0.000000000000E+00 | ||
| 141 | 0.220000000000E+00 0.855142734840E+01 0.000000000000E+00 | ||
| 142 | 0.224000000000E+00 0.857045868213E+01 0.000000000000E+00 | ||
| 143 | 0.228000000000E+00 0.860019450042E+01 0.000000000000E+00 | ||
| 144 | 0.232000000000E+00 0.863994812524E+01 0.000000000000E+00 | ||
| 145 | 0.236000000000E+00 0.868903264105E+01 0.000000000000E+00 | ||
| 146 | 0.240000000000E+00 0.874676418673E+01 0.000000000000E+00 | ||
| 147 | 0.244000000000E+00 0.881246602644E+01 0.000000000000E+00 | ||
| 148 | 0.248000000000E+00 0.888547094821E+01 0.000000000000E+00 | ||
| 149 | 0.252000000000E+00 0.896512447677E+01 0.000000000000E+00 | ||
| 150 | 0.256000000000E+00 0.905078653868E+01 0.000000000000E+00 | ||
| 151 | 0.260000000000E+00 0.914183396801E+01 0.000000000000E+00 | ||
| 152 | 0.264000000000E+00 0.923766155756E+01 0.000000000000E+00 | ||
| 153 | 0.268000000000E+00 0.933768397142E+01 0.000000000000E+00 | ||
| 154 | 0.272000000000E+00 0.944133627734E+01 0.000000000000E+00 | ||
| 155 | 0.276000000000E+00 0.954807536204E+01 0.000000000000E+00 | ||
| 156 | 0.280000000000E+00 0.965738003028E+01 0.000000000000E+00 | ||
| 157 | 0.284000000000E+00 0.976875200893E+01 0.000000000000E+00 | ||
| 158 | 0.288000000000E+00 0.988171569009E+01 0.000000000000E+00 | ||
| 159 | 0.292000000000E+00 0.999581879582E+01 0.000000000000E+00 | ||
| 160 | 0.296000000000E+00 0.101106318394E+02 0.000000000000E+00 | ||
| 161 | 0.300000000000E+00 0.102257485032E+02 0.000000000000E+00 | ||
| 162 | 0.308000000000E+00 0.104553787146E+02 0.000000000000E+00 | ||
| 163 | 0.316000000000E+00 0.106819076813E+02 0.000000000000E+00 | ||
| 164 | 0.324000000000E+00 0.109028727525E+02 0.000000000000E+00 | ||
| 165 | 0.332000000000E+00 0.111161395682E+02 0.000000000000E+00 | ||
| 166 | 0.340000000000E+00 0.113198756191E+02 0.000000000000E+00 | ||
| 167 | 0.348000000000E+00 0.115125374106E+02 0.000000000000E+00 | ||
| 168 | 0.356000000000E+00 0.116928409854E+02 0.000000000000E+00 | ||
| 169 | 0.364000000000E+00 0.118597484360E+02 0.000000000000E+00 | ||
| 170 | 0.372000000000E+00 0.120124387908E+02 0.000000000000E+00 | ||
| 171 | 0.380000000000E+00 0.121502951670E+02 0.000000000000E+00 | ||
| 172 | 0.388000000000E+00 0.122728772544E+02 0.000000000000E+00 | ||
| 173 | 0.396000000000E+00 0.123799099143E+02 0.000000000000E+00 | ||
| 174 | 0.404000000000E+00 0.124712579462E+02 0.000000000000E+00 | ||
| 175 | 0.412000000000E+00 0.125469165365E+02 0.000000000000E+00 | ||
| 176 | 0.420000000000E+00 0.126069886327E+02 0.000000000000E+00 | ||
| 177 | 0.428000000000E+00 0.126516773497E+02 0.000000000000E+00 | ||
| 178 | 0.436000000000E+00 0.126812660217E+02 0.000000000000E+00 | ||
| 179 | 0.444000000000E+00 0.126961124851E+02 0.000000000000E+00 | ||
| 180 | 0.452000000000E+00 0.126966317145E+02 0.000000000000E+00 | ||
| 181 | 0.460000000000E+00 0.126832917988E+02 0.000000000000E+00 | ||
| 182 | 0.468000000000E+00 0.126565989792E+02 0.000000000000E+00 | ||
| 183 | 0.476000000000E+00 0.126170950873E+02 0.000000000000E+00 | ||
| 184 | 0.484000000000E+00 0.125653447612E+02 0.000000000000E+00 | ||
| 185 | 0.492000000000E+00 0.125019341037E+02 0.000000000000E+00 | ||
| 186 | 0.500000000000E+00 0.124274598383E+02 0.000000000000E+00 | ||
| 187 | 0.508000000000E+00 0.123425289558E+02 0.000000000000E+00 | ||
| 188 | 0.516000000000E+00 0.122477495743E+02 0.000000000000E+00 | ||
| 189 | 0.524000000000E+00 0.121437313636E+02 0.000000000000E+00 | ||
| 190 | 0.532000000000E+00 0.120310778864E+02 0.000000000000E+00 | ||
| 191 | 0.540000000000E+00 0.119103876158E+02 0.000000000000E+00 | ||
| 192 | 0.548000000000E+00 0.117822475537E+02 0.000000000000E+00 | ||
| 193 | 0.556000000000E+00 0.116472346836E+02 0.000000000000E+00 | ||
| 194 | 0.564000000000E+00 0.115059106819E+02 0.000000000000E+00 | ||
| 195 | 0.572000000000E+00 0.113588236758E+02 0.000000000000E+00 | ||
| 196 | 0.580000000000E+00 0.112065038847E+02 0.000000000000E+00 | ||
| 197 | 0.588000000000E+00 0.110494655756E+02 0.000000000000E+00 | ||
| 198 | 0.596000000000E+00 0.108882034917E+02 0.000000000000E+00 | ||
| 199 | 0.604000000000E+00 0.107231949218E+02 0.000000000000E+00 | ||
| 200 | 0.612000000000E+00 0.105548967853E+02 0.000000000000E+00 | ||
| 201 | 0.620000000000E+00 0.103837477718E+02 0.000000000000E+00 | ||
| 202 | 0.636000000000E+00 0.100345496045E+02 0.000000000000E+00 | ||
| 203 | 0.652000000000E+00 0.967872344891E+01 0.000000000000E+00 | ||
| 204 | 0.668000000000E+00 0.931907101425E+01 0.000000000000E+00 | ||
| 205 | 0.684000000000E+00 0.895810820401E+01 0.000000000000E+00 | ||
| 206 | 0.700000000000E+00 0.859805485680E+01 0.000000000000E+00 | ||
| 207 | 0.716000000000E+00 0.824087119330E+01 0.000000000000E+00 | ||
| 208 | 0.732000000000E+00 0.788825582818E+01 0.000000000000E+00 | ||
| 209 | 0.748000000000E+00 0.754167995457E+01 0.000000000000E+00 | ||
| 210 | 0.764000000000E+00 0.720239080394E+01 0.000000000000E+00 | ||
| 211 | 0.780000000000E+00 0.687144226797E+01 0.000000000000E+00 | ||
| 212 | 0.796000000000E+00 0.654970128574E+01 0.000000000000E+00 | ||
| 213 | 0.812000000000E+00 0.623787449324E+01 0.000000000000E+00 | ||
| 214 | 0.828000000000E+00 0.593651588253E+01 0.000000000000E+00 | ||
| 215 | 0.844000000000E+00 0.564604949937E+01 0.000000000000E+00 | ||
| 216 | 0.860000000000E+00 0.536677735057E+01 0.000000000000E+00 | ||
| 217 | 0.876000000000E+00 0.509889842178E+01 0.000000000000E+00 | ||
| 218 | 0.892000000000E+00 0.484251621275E+01 0.000000000000E+00 | ||
| 219 | 0.908000000000E+00 0.459765446156E+01 0.000000000000E+00 | ||
| 220 | 0.924000000000E+00 0.436426397342E+01 0.000000000000E+00 | ||
| 221 | 0.940000000000E+00 0.414223547405E+01 0.000000000000E+00 | ||
| 222 | 0.956000000000E+00 0.393140557927E+01 0.000000000000E+00 | ||
| 223 | 0.972000000000E+00 0.373156719441E+01 0.000000000000E+00 | ||
| 224 | 0.988000000000E+00 0.354247458632E+01 0.000000000000E+00 | ||
| 225 | 0.100400000000E+01 0.336385171559E+01 0.000000000000E+00 | ||
| 226 | 0.102000000000E+01 0.319539644101E+01 0.000000000000E+00 | ||
| 227 | 0.103600000000E+01 0.303678712977E+01 0.000000000000E+00 | ||
| 228 | 0.105200000000E+01 0.288768606201E+01 0.000000000000E+00 | ||
| 229 | 0.106800000000E+01 0.274774461904E+01 0.000000000000E+00 | ||
| 230 | 0.108400000000E+01 0.261660597359E+01 0.000000000000E+00 | ||
| 231 | 0.110000000000E+01 0.249390911171E+01 0.000000000000E+00 | ||
| 232 | 0.111600000000E+01 0.237929089981E+01 0.000000000000E+00 | ||
| 233 | 0.113200000000E+01 0.227238915565E+01 0.000000000000E+00 | ||
| 234 | 0.114800000000E+01 0.217284418122E+01 0.000000000000E+00 | ||
| 235 | 0.116400000000E+01 0.208030106234E+01 0.000000000000E+00 | ||
| 236 | 0.118000000000E+01 0.199441075044E+01 0.000000000000E+00 | ||
| 237 | 0.119600000000E+01 0.191483173901E+01 0.000000000000E+00 | ||
| 238 | 0.121200000000E+01 0.184123076936E+01 0.000000000000E+00 | ||
| 239 | 0.122800000000E+01 0.177328400445E+01 0.000000000000E+00 | ||
| 240 | 0.124400000000E+01 0.171067742461E+01 0.000000000000E+00 | ||
| 241 | 0.126000000000E+01 0.165310759694E+01 0.000000000000E+00 | ||
| 242 | 0.129200000000E+01 0.155191724116E+01 0.000000000000E+00 | ||
| 243 | 0.132400000000E+01 0.146750525512E+01 0.000000000000E+00 | ||
| 244 | 0.135600000000E+01 0.139784381401E+01 0.000000000000E+00 | ||
| 245 | 0.138800000000E+01 0.134107966092E+01 0.000000000000E+00 | ||
| 246 | 0.142000000000E+01 0.129552654599E+01 0.000000000000E+00 | ||
| 247 | 0.145200000000E+01 0.125965628032E+01 0.000000000000E+00 | ||
| 248 | 0.148400000000E+01 0.123208593666E+01 0.000000000000E+00 | ||
| 249 | 0.151600000000E+01 0.121156835897E+01 0.000000000000E+00 | ||
| 250 | 0.154800000000E+01 0.119698112083E+01 0.000000000000E+00 | ||
| 251 | 0.158000000000E+01 0.118731944043E+01 0.000000000000E+00 | ||
| 252 | 0.161200000000E+01 0.118168771367E+01 0.000000000000E+00 | ||
| 253 | 0.164400000000E+01 0.117929367566E+01 0.000000000000E+00 | ||
| 254 | 0.167600000000E+01 0.117944032275E+01 0.000000000000E+00 | ||
| 255 | 0.170800000000E+01 0.118151949160E+01 0.000000000000E+00 | ||
| 256 | 0.174000000000E+01 0.118500323242E+01 0.000000000000E+00 | ||
| 257 | 0.177200000000E+01 0.118943698637E+01 0.000000000000E+00 | ||
| 258 | 0.180400000000E+01 0.119443119513E+01 0.000000000000E+00 | ||
| 259 | 0.183600000000E+01 0.119965506433E+01 0.000000000000E+00 | ||
| 260 | 0.186800000000E+01 0.120482918576E+01 0.000000000000E+00 | ||
| 261 | 0.190000000000E+01 0.120972037857E+01 0.000000000000E+00 | ||
| 262 | 0.193200000000E+01 0.121413551639E+01 0.000000000000E+00 | ||
| 263 | 0.196400000000E+01 0.121791745169E+01 0.000000000000E+00 | ||
| 264 | 0.199600000000E+01 0.122093993025E+01 0.000000000000E+00 | ||
| 265 | 0.202800000000E+01 0.122310443309E+01 0.000000000000E+00 | ||
| 266 | 0.206000000000E+01 0.122433599445E+01 0.000000000000E+00 | ||
| 267 | 0.209200000000E+01 0.122458078315E+01 0.000000000000E+00 | ||
| 268 | 0.212400000000E+01 0.122380265919E+01 0.000000000000E+00 | ||
| 269 | 0.215600000000E+01 0.122198134504E+01 0.000000000000E+00 | ||
| 270 | 0.218800000000E+01 0.121910958787E+01 0.000000000000E+00 | ||
| 271 | 0.222000000000E+01 0.121519180101E+01 0.000000000000E+00 | ||
| 272 | 0.225200000000E+01 0.121024172586E+01 0.000000000000E+00 | ||
| 273 | 0.228400000000E+01 0.120428144770E+01 0.000000000000E+00 | ||
| 274 | 0.231600000000E+01 0.119733947184E+01 0.000000000000E+00 | ||
| 275 | 0.234800000000E+01 0.118945003633E+01 0.000000000000E+00 | ||
| 276 | 0.238000000000E+01 0.118065153236E+01 0.000000000000E+00 | ||
| 277 | 0.241200000000E+01 0.117098605097E+01 0.000000000000E+00 | ||
| 278 | 0.244400000000E+01 0.116049808940E+01 0.000000000000E+00 | ||
| 279 | 0.247600000000E+01 0.114923428069E+01 0.000000000000E+00 | ||
| 280 | 0.250800000000E+01 0.113724233640E+01 0.000000000000E+00 | ||
| 281 | 0.254000000000E+01 0.112457091994E+01 0.000000000000E+00 | ||
| 282 | 0.260400000000E+01 0.109738470182E+01 0.000000000000E+00 | ||
| 283 | 0.266800000000E+01 0.106806439154E+01 0.000000000000E+00 | ||
| 284 | 0.273200000000E+01 0.103698439917E+01 0.000000000000E+00 | ||
| 285 | 0.279600000000E+01 0.100450307329E+01 0.000000000000E+00 | ||
| 286 | 0.286000000000E+01 0.970953381730E+00 0.000000000000E+00 | ||
| 287 | 0.292400000000E+01 0.936644159167E+00 0.000000000000E+00 | ||
| 288 | 0.298800000000E+01 0.901855019638E+00 0.000000000000E+00 | ||
| 289 | 0.305200000000E+01 0.866839215964E+00 0.000000000000E+00 | ||
| 290 | 0.311600000000E+01 0.831821125455E+00 0.000000000000E+00 | ||
| 291 | 0.318000000000E+01 0.796999736132E+00 0.000000000000E+00 | ||
| 292 | 0.324400000000E+01 0.762547673700E+00 0.000000000000E+00 | ||
| 293 | 0.330800000000E+01 0.728614749752E+00 0.000000000000E+00 | ||
| 294 | 0.337200000000E+01 0.695327865933E+00 0.000000000000E+00 | ||
| 295 | 0.343600000000E+01 0.662794304433E+00 0.000000000000E+00 | ||
| 296 | 0.350000000000E+01 0.631102113379E+00 0.000000000000E+00 | ||
| 297 | 0.356400000000E+01 0.600323008499E+00 0.000000000000E+00 | ||
| 298 | 0.362800000000E+01 0.570512981599E+00 0.000000000000E+00 | ||
| 299 | 0.369200000000E+01 0.541714781818E+00 0.000000000000E+00 | ||
| 300 | 0.375600000000E+01 0.513958604532E+00 0.000000000000E+00 | ||
| 301 | 0.382000000000E+01 0.487264171106E+00 0.000000000000E+00 | ||
| 302 | 0.388400000000E+01 0.461641419373E+00 0.000000000000E+00 | ||
| 303 | 0.394800000000E+01 0.437092224312E+00 0.000000000000E+00 | ||
| 304 | 0.401200000000E+01 0.413611047722E+00 0.000000000000E+00 | ||
| 305 | 0.407600000000E+01 0.391186347874E+00 0.000000000000E+00 | ||
| 306 | 0.414000000000E+01 0.369801165599E+00 0.000000000000E+00 | ||
| 307 | 0.420400000000E+01 0.349434267039E+00 0.000000000000E+00 | ||
| 308 | 0.426800000000E+01 0.330060656641E+00 0.000000000000E+00 | ||
| 309 | 0.433200000000E+01 0.311652491038E+00 0.000000000000E+00 | ||
| 310 | 0.439600000000E+01 0.294179509305E+00 0.000000000000E+00 | ||
| 311 | 0.446000000000E+01 0.277609755909E+00 0.000000000000E+00 | ||
| 312 | 0.452400000000E+01 0.261909928620E+00 0.000000000000E+00 | ||
| 313 | 0.458800000000E+01 0.247045937393E+00 0.000000000000E+00 | ||
| 314 | 0.465200000000E+01 0.232983174510E+00 0.000000000000E+00 | ||
| 315 | 0.471600000000E+01 0.219686935923E+00 0.000000000000E+00 | ||
| 316 | 0.478000000000E+01 0.207122620601E+00 0.000000000000E+00 | ||
| 317 | 0.484400000000E+01 0.195256038533E+00 0.000000000000E+00 | ||
| 318 | 0.490800000000E+01 0.184053548124E+00 0.000000000000E+00 | ||
| 319 | 0.497200000000E+01 0.173482273608E+00 0.000000000000E+00 | ||
| 320 | 0.503600000000E+01 0.163510189161E+00 0.000000000000E+00 | ||
| 321 | 0.510000000000E+01 0.154106267371E+00 0.000000000000E+00 | ||
| 322 | 0.522800000000E+01 0.136884591654E+00 0.000000000000E+00 | ||
| 323 | 0.535600000000E+01 0.121591321367E+00 0.000000000000E+00 | ||
| 324 | 0.548400000000E+01 0.108017651918E+00 0.000000000000E+00 | ||
| 325 | 0.561200000000E+01 0.959753749055E-01 0.000000000000E+00 | ||
| 326 | 0.574000000000E+01 0.852944707494E-01 0.000000000000E+00 | ||
| 327 | 0.586800000000E+01 0.758227542149E-01 0.000000000000E+00 | ||
| 328 | 0.599600000000E+01 0.674244363565E-01 0.000000000000E+00 | ||
| 329 | 0.612400000000E+01 0.599788218697E-01 0.000000000000E+00 | ||
| 330 | 0.625200000000E+01 0.533786398769E-01 0.000000000000E+00 | ||
| 331 | 0.638000000000E+01 0.475284971489E-01 0.000000000000E+00 | ||
| 332 | 0.650800000000E+01 0.423433479881E-01 0.000000000000E+00 | ||
| 333 | 0.663600000000E+01 0.377472637261E-01 0.000000000000E+00 | ||
| 334 | 0.676400000000E+01 0.336723948963E-01 0.000000000000E+00 | ||
| 335 | 0.689200000000E+01 0.300581838419E-01 0.000000000000E+00 | ||
| 336 | 0.702000000000E+01 0.268506826101E-01 0.000000000000E+00 | ||
| 337 | 0.714800000000E+01 0.240019738064E-01 0.000000000000E+00 | ||
| 338 | 0.727600000000E+01 0.214696134695E-01 0.000000000000E+00 | ||
| 339 | 0.740400000000E+01 0.192161145818E-01 0.000000000000E+00 | ||
| 340 | 0.753200000000E+01 0.172084431025E-01 0.000000000000E+00 | ||
| 341 | 0.766000000000E+01 0.154175504525E-01 0.000000000000E+00 | ||
| 342 | 0.778800000000E+01 0.138179319918E-01 0.000000000000E+00 | ||
| 343 | 0.791600000000E+01 0.123872273736E-01 0.000000000000E+00 | ||
| 344 | 0.804400000000E+01 0.111058555610E-01 0.000000000000E+00 | ||
| 345 | 0.817200000000E+01 0.995669175697E-02 0.000000000000E+00 | ||
| 346 | 0.830000000000E+01 0.892477900357E-02 0.000000000000E+00 | ||
| 347 | 0.842800000000E+01 0.799707541516E-02 0.000000000000E+00 | ||
| 348 | 0.855600000000E+01 0.716222883183E-02 0.000000000000E+00 | ||
| 349 | 0.868400000000E+01 0.641037533463E-02 0.000000000000E+00 | ||
| 350 | 0.881200000000E+01 0.573295290543E-02 0.000000000000E+00 | ||
| 351 | 0.894000000000E+01 0.512252596993E-02 0.000000000000E+00 | ||
| 352 | 0.906800000000E+01 0.457261653329E-02 0.000000000000E+00 | ||
| 353 | 0.919600000000E+01 0.407754389913E-02 0.000000000000E+00 | ||
| 354 | 0.932400000000E+01 0.363227714481E-02 0.000000000000E+00 | ||
| 355 | 0.945200000000E+01 0.323230745826E-02 0.000000000000E+00 | ||
| 356 | 0.958000000000E+01 0.287354503590E-02 0.000000000000E+00 | ||
| 357 | 0.970800000000E+01 0.255224239652E-02 0.000000000000E+00 | ||
| 358 | 0.983600000000E+01 0.226494165840E-02 0.000000000000E+00 | ||
| 359 | 0.996400000000E+01 0.200844067852E-02 0.000000000000E+00 | ||
| 360 | 0.100920000000E+02 0.177977305756E-02 0.000000000000E+00 | ||
| 361 | 0.102200000000E+02 0.157619451435E-02 0.000000000000E+00 | ||
| 362 | 0.104760000000E+02 0.123436917698E-02 0.000000000000E+00 | ||
| 363 | 0.107320000000E+02 0.965186451268E-03 0.000000000000E+00 | ||
| 364 | 0.109880000000E+02 0.753908554242E-03 0.000000000000E+00 | ||
| 365 | 0.112440000000E+02 0.588465538491E-03 0.000000000000E+00 | ||
| 366 | 0.115000000000E+02 0.459129900109E-03 0.000000000000E+00 | ||
| 367 | 0.117560000000E+02 0.358136490652E-03 0.000000000000E+00 | ||
| 368 | 0.120120000000E+02 0.279333173696E-03 0.000000000000E+00 | ||
| 369 | 0.122680000000E+02 0.217872128786E-03 0.000000000000E+00 | ||
| 370 | 0.125240000000E+02 0.169948253475E-03 0.000000000000E+00 | ||
| 371 | 0.127800000000E+02 0.132583106199E-03 0.000000000000E+00 | ||
| 372 | 0.130360000000E+02 0.103449732933E-03 0.000000000000E+00 | ||
| 373 | 0.132920000000E+02 0.807324659074E-04 0.000000000000E+00 | ||
| 374 | 0.135480000000E+02 0.630157231199E-04 0.000000000000E+00 | ||
| 375 | 0.138040000000E+02 0.491963718127E-04 0.000000000000E+00 | ||
| 376 | 0.140600000000E+02 0.384149672470E-04 0.000000000000E+00 | ||
| 377 | 0.143160000000E+02 0.300019668906E-04 0.000000000000E+00 | ||
| 378 | 0.145720000000E+02 0.234357449754E-04 0.000000000000E+00 | ||
| 379 | 0.148280000000E+02 0.183098631066E-04 0.000000000000E+00 | ||
| 380 | 0.150840000000E+02 0.143075777290E-04 0.000000000000E+00 | ||
| 381 | 0.153400000000E+02 0.111819939178E-04 0.000000000000E+00 | ||
| 382 | 0.155960000000E+02 0.874061827897E-05 0.000000000000E+00 | ||
| 383 | 0.158520000000E+02 0.683333638838E-05 0.000000000000E+00 | ||
| 384 | 0.161080000000E+02 0.534305478230E-05 0.000000000000E+00 | ||
| 385 | 0.163640000000E+02 0.417841576076E-05 0.000000000000E+00 | ||
| 386 | 0.166200000000E+02 0.326812462090E-05 0.000000000000E+00 | ||
| 387 | 0.168760000000E+02 0.255653132983E-05 0.000000000000E+00 | ||
| 388 | 0.171320000000E+02 0.200018830515E-05 0.000000000000E+00 | ||
| 389 | 0.173880000000E+02 0.156516791554E-05 0.000000000000E+00 | ||
| 390 | 0.176440000000E+02 0.122497144447E-05 0.000000000000E+00 | ||
| 391 | 0.179000000000E+02 0.958898661647E-06 0.000000000000E+00 | ||
| 392 | 0.181560000000E+02 0.750776203914E-06 0.000000000000E+00 | ||
| 393 | 0.184120000000E+02 0.587965550136E-06 0.000000000000E+00 | ||
| 394 | 0.186680000000E+02 0.460588927040E-06 0.000000000000E+00 | ||
| 395 | 0.189240000000E+02 0.360925130814E-06 0.000000000000E+00 | ||
| 396 | 0.191800000000E+02 0.282937864443E-06 0.000000000000E+00 | ||
| 397 | 0.194360000000E+02 0.221907449552E-06 0.000000000000E+00 | ||
| 398 | 0.196920000000E+02 0.174143200666E-06 0.000000000000E+00 | ||
| 399 | 0.199480000000E+02 0.136758752860E-06 0.000000000000E+00 | ||
| 400 | 0.202040000000E+02 0.107496536977E-06 0.000000000000E+00 | ||
| 401 | 0.204600000000E+02 0.845906225812E-07 0.000000000000E+00 | ||
diff --git a/src/labat/atomlab.cc b/src/labat/atomlab.cc new file mode 100644 index 0000000..504a0d9 --- /dev/null +++ b/src/labat/atomlab.cc | |||
| @@ -0,0 +1,187 @@ | |||
| 1 | /************************************************************************* | ||
| 2 | * | ||
| 3 | * HTCd - Copyright (C) 1998-2006 Henrik Rydberg | ||
| 4 | * | ||
| 5 | * This program is free software; you can redistribute it and/or modify | ||
| 6 | * it under the terms of the GNU General Public License as published by | ||
| 7 | * the Free Software Foundation; either version 2 of the License, or | ||
| 8 | * (at your option) any later version. | ||
| 9 | * | ||
| 10 | * This program is distributed in the hope that it will be useful, | ||
| 11 | * but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| 12 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| 13 | * GNU General Public License for more details. | ||
| 14 | * | ||
| 15 | * You should have received a copy of the GNU General Public License | ||
| 16 | * along with this program; if not, write to the Free Software | ||
| 17 | * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA | ||
| 18 | */ | ||
| 19 | |||
| 20 | #include <mt/config.h> | ||
| 21 | #include <fstream> | ||
| 22 | #include <iostream> | ||
| 23 | #include <unistd.h> | ||
| 24 | #include <fcntl.h> | ||
| 25 | #include <signal.h> | ||
| 26 | #include <sys/stat.h> | ||
| 27 | using namespace std; | ||
| 28 | |||
| 29 | const mstring LABAT=htchome()+sref("/bin/labat"); | ||
| 30 | |||
| 31 | const int SLOTS=8; | ||
| 32 | const int RUNLIMIT=600; | ||
| 33 | static int SLOT; | ||
| 34 | |||
| 35 | extern "C" { | ||
| 36 | static void FreeSlot(int dummy) | ||
| 37 | { | ||
| 38 | static int ok=0; | ||
| 39 | static char buf[256]; | ||
| 40 | if(!ok) { | ||
| 41 | ok=1; | ||
| 42 | sprintf(buf,"rm -rf /tmp/labat%d/",SLOT); | ||
| 43 | system(buf); | ||
| 44 | } | ||
| 45 | } | ||
| 46 | } | ||
| 47 | |||
| 48 | static int AllocSlot() | ||
| 49 | { | ||
| 50 | struct stat FS; | ||
| 51 | char buf[256]; | ||
| 52 | for(SLOT=0;SLOT<SLOTS;SLOT++) { | ||
| 53 | sprintf(buf,"/tmp/labat%d/",SLOT); | ||
| 54 | if(stat(buf,&FS)!=0) { | ||
| 55 | signal(SIGTERM,FreeSlot); | ||
| 56 | signal(SIGINT,FreeSlot); | ||
| 57 | signal(SIGPIPE,FreeSlot); | ||
| 58 | sprintf(buf,"mkdir /tmp/labat%d/",SLOT); | ||
| 59 | system(buf); | ||
| 60 | return 1; | ||
| 61 | } | ||
| 62 | } | ||
| 63 | return 0; | ||
| 64 | } | ||
| 65 | |||
| 66 | /////////////////////////////////////////////////////////////////////////////// | ||
| 67 | |||
| 68 | struct CTLBasis { | ||
| 69 | int n,l,occ; | ||
| 70 | float e; | ||
| 71 | void SetEnergy(int Z) { | ||
| 72 | e=-0.5*float(Z*Z)/float(0.1+n*n*n+l*(l+1)*(l+2)); | ||
| 73 | } | ||
| 74 | }; | ||
| 75 | |||
| 76 | struct CTLData { | ||
| 77 | int atomz,its,basisn,exc; | ||
| 78 | float mix; | ||
| 79 | CTLBasis left[24],right[24]; | ||
| 80 | }; | ||
| 81 | |||
| 82 | static ostream& operator<<(ostream& out,const CTLData& ctl) | ||
| 83 | { | ||
| 84 | out<<ctl.atomz<<" "<<0<<"\n"; | ||
| 85 | out<<10<<" "<<40<<" "<<0.2<<"\n"; // Hermann-Skillman mesh | ||
| 86 | out<<ctl.mix<<" 0.00001 0.005\n"; // mix,error,? | ||
| 87 | out<<ctl.its<<" "<<0<<" "<<1<<" "<<0<<"\n"; // its ? step ? | ||
| 88 | out<<ctl.basisn<<" "<<2<<" "<<ctl.exc<<"\n"; // exc (C-A, B-H, GGA) | ||
| 89 | for(int i=0;i<ctl.basisn;i++) { | ||
| 90 | out<<ctl.left[i].n<<ctl.left[i].l<<0<<" "<<ctl.left[i].e | ||
| 91 | <<" "<<ctl.left[i].occ<<" "<<1<<" "<<0<<"\n"; | ||
| 92 | } | ||
| 93 | for(int i=0;i<ctl.basisn;i++) { | ||
| 94 | out<<ctl.right[i].n<<ctl.right[i].l<<0<<" "<<ctl.right[i].e | ||
| 95 | <<" "<<ctl.right[i].occ<<" "<<1<<" "<<0<<"\n"; | ||
| 96 | } | ||
| 97 | return out; | ||
| 98 | } | ||
| 99 | |||
| 100 | static void SetupLabat(mstring& resfile,int argc,char* argv[]) | ||
| 101 | { | ||
| 102 | CTLData ctl; | ||
| 103 | ctl.atomz=atoi(argv[1]); | ||
| 104 | ctl.its=atoi(argv[2]); | ||
| 105 | ctl.exc=atoi(argv[3]); | ||
| 106 | ctl.mix=atof(argv[4]); | ||
| 107 | resfile=argv[5]; | ||
| 108 | ctl.basisn=0; | ||
| 109 | int nl,nr,elecs=0; | ||
| 110 | for(int i=0;i<6;i++) { | ||
| 111 | for(int k=0;k<3;k++) { | ||
| 112 | nl=int(argv[6+i][2*k]-'0'); | ||
| 113 | nr=int(argv[6+i][2*k+1]-'0'); | ||
| 114 | if(nl>0||nr>0) { | ||
| 115 | ctl.left[ctl.basisn].n=i+1; | ||
| 116 | ctl.left[ctl.basisn].l=k; | ||
| 117 | ctl.left[ctl.basisn].occ=nl; | ||
| 118 | ctl.left[ctl.basisn].SetEnergy(ctl.atomz); | ||
| 119 | ctl.right[ctl.basisn].n=i+1; | ||
| 120 | ctl.right[ctl.basisn].l=k; | ||
| 121 | ctl.right[ctl.basisn].occ=nr; | ||
| 122 | ctl.right[ctl.basisn].SetEnergy(ctl.atomz); | ||
| 123 | ctl.basisn++; | ||
| 124 | } | ||
| 125 | elecs+=nl+nr; | ||
| 126 | } | ||
| 127 | } | ||
| 128 | ctl.atomz+=elecs; | ||
| 129 | char buf[1024]; | ||
| 130 | sprintf(buf,"/tmp/labat%d/atomctrl.dat",SLOT); | ||
| 131 | ofstream os(buf); | ||
| 132 | os<<ctl; | ||
| 133 | cout<<"Atomnumber: "<<ctl.atomz<<" Electrons: "<<elecs<<"<BR>\n"; | ||
| 134 | cout<<"NOTE: if the program does >="<<ctl.its | ||
| 135 | <<" iterations, you must increase the number\n"; | ||
| 136 | cout<<"of iterations and re-run, to assure convergence.<BR>\n"; | ||
| 137 | cout<<"Also note that there is currently a maximum time limit of "<< | ||
| 138 | RUNLIMIT<<" seconds.<BR>\n"; | ||
| 139 | } | ||
| 140 | |||
| 141 | static void RunLabat() | ||
| 142 | { | ||
| 143 | char buf[1024]; | ||
| 144 | sprintf(buf,"cd /tmp/labat%d/\nulimit -t %d\n%s",SLOT,RUNLIMIT,LABAT.c_str()); | ||
| 145 | system(buf); | ||
| 146 | } | ||
| 147 | |||
| 148 | static void SaveLabat(const mstring& resfile) | ||
| 149 | { | ||
| 150 | const char* docroot=getenv("DOCROOT"); | ||
| 151 | if(docroot&&resfile.size()) { | ||
| 152 | char buf[1024]; | ||
| 153 | sprintf(buf,"cp -rfp /tmp/labat%d/atomdens.dat %s/%s", | ||
| 154 | SLOT,docroot,resfile.c_str()); | ||
| 155 | system(buf); | ||
| 156 | cout<<"<p>\n" | ||
| 157 | <<"Here you may download the density profile.\n" | ||
| 158 | <<"Example: Save the file as 'dens.dat', and load it from\n" | ||
| 159 | <<"matlab with 'load dens.dat'.\n" | ||
| 160 | <<"Then you can look at it with 'plot(dens(:,1),dens(:,2))'.\n" | ||
| 161 | <<"<p>\n"<<"<a href="<<resfile.c_str()<<">Get atomic density</a>\n"; | ||
| 162 | } | ||
| 163 | } | ||
| 164 | |||
| 165 | main(int argc,char* argv[]) | ||
| 166 | { | ||
| 167 | if(argc<12) { | ||
| 168 | cerr<<"Usage: "<<argv[0]<<" <ion> <its> <exc> <mix> <resfile> <ssppdd>x6\n"; | ||
| 169 | exit(-1); | ||
| 170 | } | ||
| 171 | mstring resfile; | ||
| 172 | char buf[1024]; | ||
| 173 | if(AllocSlot()) { | ||
| 174 | cout<<"<h4>Running</h4>\n" | ||
| 175 | <<"<PRE>\n"; | ||
| 176 | cout.flush(); | ||
| 177 | SetupLabat(resfile,argc,argv); | ||
| 178 | RunLabat(); | ||
| 179 | cout<<"</PRE>\n" | ||
| 180 | <<"<h4>Done</h4>\n"; | ||
| 181 | SaveLabat(resfile); | ||
| 182 | FreeSlot(0); | ||
| 183 | } | ||
| 184 | else { | ||
| 185 | cout<<"No vacant slots at the moment. Try again later.\n"; | ||
| 186 | } | ||
| 187 | } | ||
diff --git a/src/labat/deriv.f b/src/labat/deriv.f new file mode 100644 index 0000000..b440070 --- /dev/null +++ b/src/labat/deriv.f | |||
| @@ -0,0 +1,65 @@ | |||
| 1 | function deriv(r,x,x2,spin,i,imin,imax) | ||
| 2 | c deriv calculates the derivative of x with respect to r, at | ||
| 3 | c position r(i). | ||
| 4 | c input r : radial coordinate (array) | ||
| 5 | c input x : function to be derivated (array) | ||
| 6 | c input x2 : second derivative of x (array) | ||
| 7 | c input spin : -1 if spin-down, 1 if spin-up, 0 otherwise | ||
| 8 | c input i : counter, i.e. current position = r(i) | ||
| 9 | c input imin : min value of i | ||
| 10 | c input imax : max value of i | ||
| 11 | implicit logical (a-z) | ||
| 12 | double precision deriv,r,x,x2 | ||
| 13 | double precision h,d,dforw,dback,dforup,dfordn,dbacup,dbacdn | ||
| 14 | integer spin,i,imin,imax | ||
| 15 | dimension r(561),x(2,561),x2(2,561) | ||
| 16 | if (i.eq.imin) then | ||
| 17 | h = (r(i+1)-r(i))/2.d0 | ||
| 18 | if (spin.eq.-1) then | ||
| 19 | d = x(2,i) | ||
| 20 | call splint(r,x,x2,-1,imin,imax,r(i)+h,dforw) | ||
| 21 | elseif (spin.eq.1) then | ||
| 22 | d = x(1,i) | ||
| 23 | call splint(r,x,x2,1,imin,imax,r(i)+h,dforw) | ||
| 24 | else | ||
| 25 | d = (x(1,i) + x(2,i)) | ||
| 26 | call splint(r,x,x2,1,imin,imax,r(i)+h,dforup) | ||
| 27 | call splint(r,x,x2,-1,imin,imax,r(i)+h,dfordn) | ||
| 28 | dforw = dforup + dfordn | ||
| 29 | endif | ||
| 30 | deriv = (dforw-d)/h | ||
| 31 | elseif (i.eq.imax) then | ||
| 32 | h = (r(i)-r(i-1))/2.d0 | ||
| 33 | if (spin.eq.-1) then | ||
| 34 | call splint(r,x,x2,-1,imin,imax,r(i)-h,dback) | ||
| 35 | d = x(2,i) | ||
| 36 | elseif (spin.eq.1) then | ||
| 37 | call splint(r,x,x2,1,imin,imax,r(i)-h,dback) | ||
| 38 | d = x(1,i) | ||
| 39 | else | ||
| 40 | call splint(r,x,x2,1,imin,imax,r(i)-h,dbacup) | ||
| 41 | call splint(r,x,x2,-1,imin,imax,r(i)-h,dbacdn) | ||
| 42 | dback = dbacup + dbacdn | ||
| 43 | d = x(1,i) + x(2,i) | ||
| 44 | endif | ||
| 45 | deriv = (d-dback)/h | ||
| 46 | else | ||
| 47 | h = (r(i)-r(i-1))/2.d0 | ||
| 48 | if (spin.eq.-1) then | ||
| 49 | call splint(r,x,x2,-1,imin,imax,r(i)+h,dforw) | ||
| 50 | call splint(r,x,x2,-1,imin,imax,r(i)-h,dback) | ||
| 51 | elseif (spin.eq.1) then | ||
| 52 | call splint(r,x,x2,1,imin,imax,r(i)+h,dforw) | ||
| 53 | call splint(r,x,x2,1,imin,imax,r(i)-h,dback) | ||
| 54 | else | ||
| 55 | call splint(r,x,x2,-1,imin,imax,r(i)+h,dfordn) | ||
| 56 | call splint(r,x,x2,-1,imin,imax,r(i)-h,dbacdn) | ||
| 57 | call splint(r,x,x2,1,imin,imax,r(i)+h,dforup) | ||
| 58 | call splint(r,x,x2,1,imin,imax,r(i)-h,dbacup) | ||
| 59 | dback = dbacup + dbacdn | ||
| 60 | dforw = dforup + dfordn | ||
| 61 | endif | ||
| 62 | deriv = (dforw-dback)/(2.d0*h) | ||
| 63 | endif | ||
| 64 | return | ||
| 65 | end | ||
diff --git a/src/labat/exchen.f b/src/labat/exchen.f new file mode 100644 index 0000000..a3d1112 --- /dev/null +++ b/src/labat/exchen.f | |||
| @@ -0,0 +1,21 @@ | |||
| 1 | subroutine exchen(d,s,ex) | ||
| 2 | c gga91 exchange energy for a spin-unpolarized electronic system | ||
| 3 | c input d : density | ||
| 4 | c input s : abs(grad d)/(2*kf*d) | ||
| 5 | c output ex : exchange energy per electron | ||
| 6 | implicit double precision (a-h,o-z) | ||
| 7 | data a1,a2,a3,a4/0.19645d0,0.27430d0,0.15084d0,100.d0/ | ||
| 8 | data ax,a,b1/-0.7385588d0,7.7956d0,0.004d0/ | ||
| 9 | data thrd/0.333333333333d0/ | ||
| 10 | fac = ax*d**thrd | ||
| 11 | s2 = s*s | ||
| 12 | s4 = s2*s2 | ||
| 13 | p0 = 1.d0/dsqrt(1.d0+a*a*s2) | ||
| 14 | p1 = dlog(a*s+1.d0/p0) | ||
| 15 | p2 = dexp(-a4*s2) | ||
| 16 | p3 = 1.d0/(1.d0+a1*s*p1+b1*s4) | ||
| 17 | p4 = 1.d0+a1*s*p1+(a2-a3*p2)*s2 | ||
| 18 | f = p3*p4 | ||
| 19 | ex = fac*f | ||
| 20 | return | ||
| 21 | end | ||
diff --git a/src/labat/exchpt.f b/src/labat/exchpt.f new file mode 100644 index 0000000..b44f49e --- /dev/null +++ b/src/labat/exchpt.f | |||
| @@ -0,0 +1,33 @@ | |||
| 1 | subroutine exchpt(d,s,u,v,vx) | ||
| 2 | c gga91 exchange potential for a spin-unpolarized electronic system | ||
| 3 | c input d : density | ||
| 4 | c input s : abs(grad d)/(2*kf*d) | ||
| 5 | c input u : (grad d)*grad(abs(grad d))/(d**2 * (2*kf)**3) | ||
| 6 | c input v : (laplacian d)/(d*(2*kf)**2) | ||
| 7 | c output vx : exchange potential per electron | ||
| 8 | implicit double precision (a-h,o-z) | ||
| 9 | data a1,a2,a3,a4/0.19645d0,0.27430d0,0.15084d0,100.d0/ | ||
| 10 | data ax,a,b1/-0.7385588d0,7.7956d0,0.004d0/ | ||
| 11 | data thrd,thrd4/0.333333333333d0,1.33333333333d0/ | ||
| 12 | fac = ax*d**thrd | ||
| 13 | s2 = s*s | ||
| 14 | s3 = s2*s | ||
| 15 | s4 = s2*s2 | ||
| 16 | p0 = 1.d0/dsqrt(1.d0+a*a*s2) | ||
| 17 | p1 = dlog(a*s+1.d0/p0) | ||
| 18 | p2 = dexp(-a4*s2) | ||
| 19 | p3 = 1.d0/(1.d0+a1*s*p1+b1*s4) | ||
| 20 | p4 = 1.d0+a1*s*p1+(a2-a3*p2)*s2 | ||
| 21 | f = p3*p4 | ||
| 22 | p5 = b1*s2-(a2-a3*p2) | ||
| 23 | p6 = a1*s*(p1+a*s*p0) | ||
| 24 | p7 = 2.d0*(a2-a3*p2)+2.d0*a3*a4*s2*p2-4.d0*b1*s2*f | ||
| 25 | fs = p3*(p3*p5*p6+p7) | ||
| 26 | p8 = 2.d0*s*(b1-a3*a4*p2) | ||
| 27 | p9 = a1*p1+a*a1*s*p0*(3.d0-a*a*s2*p0*p0) | ||
| 28 | p10 = 4.d0*a3*a4*s*p2*(2.d0-a4*s2)-8.d0*b1*s*f-4.d0*b1*s3*fs | ||
| 29 | p11 = -p3*p3*(a1*p1+a*a1*s*p0+4.d0*b1*s3) | ||
| 30 | fss = p3*p3*(p5*p9+p6*p8)+2.d0*p3*p5*p6*p11+p3*p10+p7*p11 | ||
| 31 | vx = fac*(thrd4*f-(u-thrd4*s3)*fss-v*fs) | ||
| 32 | return | ||
| 33 | end | ||
diff --git a/src/labat/gcor.f b/src/labat/gcor.f new file mode 100644 index 0000000..afdc739 --- /dev/null +++ b/src/labat/gcor.f | |||
| @@ -0,0 +1,15 @@ | |||
| 1 | subroutine gcor(a,a1,b1,b2,b3,b4,p,rs,gg,ggrs) | ||
| 2 | c called by subroutines ldaec and ldauc | ||
| 3 | implicit double precision (a-h,o-z) | ||
| 4 | p1 = p + 1.d0 | ||
| 5 | q0 = -2.d0*a*(1.d0+a1*rs) | ||
| 6 | rs12 = dsqrt(rs) | ||
| 7 | rs32 = rs12**3 | ||
| 8 | rsp = rs**p | ||
| 9 | q1 = 2.d0*a*(b1*rs12+b2*rs+b3*rs32+b4*rs*rsp) | ||
| 10 | q2 = dlog(1.d0+1.d0/q1) | ||
| 11 | gg = q0*q2 | ||
| 12 | q3 = a*(b1/rs12+2.d0*b2+3.d0*b3*rs12+2.d0*b4*p1*rsp) | ||
| 13 | ggrs = -2.d0*a*a1*q2-q0*q3/(q1**2+q1) | ||
| 14 | return | ||
| 15 | end | ||
diff --git a/src/labat/gga.f b/src/labat/gga.f new file mode 100644 index 0000000..083fdad --- /dev/null +++ b/src/labat/gga.f | |||
| @@ -0,0 +1,45 @@ | |||
| 1 | c***************************************************************** | ||
| 2 | c***************************************************************** | ||
| 3 | c***************************************************************** | ||
| 4 | c GGA | ||
| 5 | c The Generalized Gradient Approximation | ||
| 6 | |||
| 7 | c GGA is a way to improve the local spin density approximation | ||
| 8 | c by adding nonlocal gradients in the evaluation of the exchange- | ||
| 9 | c correlation energy and potential. These functions and subroutines | ||
| 10 | c are based on programs made by John Perdew, Tulane University, | ||
| 11 | c New Orleans, Louisiana, USA. Email: PY03APF%music.tcs.tulane.edu | ||
| 12 | c The modifications necessary to fit them to the atom program was | ||
| 13 | c made by Tomas Holmquist 1993 (so now you know who to blame). | ||
| 14 | c Email: tomash@fy.chalmers.se | ||
| 15 | c A more thorough description of the GGA used may be found in | ||
| 16 | c J.P. Perdew et al, Phys. Rev. B (46) 1992 pp. 6671-6687. | ||
| 17 | |||
| 18 | c The GGA package is: | ||
| 19 | |||
| 20 | c function deriv | ||
| 21 | c subroutine grad | ||
| 22 | c subroutine grabgr | ||
| 23 | c subroutine laplac | ||
| 24 | c subroutine spline | ||
| 25 | c subroutine splint | ||
| 26 | c subroutine ggaexc | ||
| 27 | c subroutine exchen | ||
| 28 | c subroutine ldaec | ||
| 29 | c subroutine gcor | ||
| 30 | c subroutine ggaec | ||
| 31 | c subroutine ggauxc | ||
| 32 | c subroutine exchpt | ||
| 33 | c subroutine ldauc | ||
| 34 | c subroutine ggauc | ||
| 35 | |||
| 36 | c The grad, grabgr, and laplace subroutines uses the function deriv | ||
| 37 | c to calculate different derivatives with respect to the radial | ||
| 38 | c coordinate r. Spline and splint calculates the cubic spline | ||
| 39 | c interpolation which is used in function deriv. | ||
| 40 | c The two main subprograms, ggaexc and ggauxc, calculates | ||
| 41 | c the exchange-correlation energy and potential respectively. | ||
| 42 | c The other subroutines are modified versions of Perdew's program. | ||
| 43 | |||
| 44 | c***************************************************************** | ||
| 45 | c***************************************************************** | ||
diff --git a/src/labat/ggaec.f b/src/labat/ggaec.f new file mode 100644 index 0000000..3177859 --- /dev/null +++ b/src/labat/ggaec.f | |||
| @@ -0,0 +1,43 @@ | |||
| 1 | subroutine ggaec(rs,zet,t,ec,h) | ||
| 2 | c called by subroutine ggaexc | ||
| 3 | c gga91 correlation | ||
| 4 | c input rs : seitz radius | ||
| 5 | c input zet : relative spin polarization | ||
| 6 | c input t : abs(grad d)/(d*2.*ks*g) | ||
| 7 | c input : correlation energy per electron (ec) | ||
| 8 | c output h : nonlocal part of correlation energy per electron | ||
| 9 | implicit double precision (a-h,o-z) | ||
| 10 | data xnu,cc0,cx,alf/15.75592d0,0.004235d0,-0.001667212d0,0.09d0/ | ||
| 11 | data c1,c2,c3,c4/0.002568d0,0.023266d0,7.389d-6,8.723d0/ | ||
| 12 | data c5,c6,a4/0.472d0,7.389d-2,100.d0/ | ||
| 13 | data thrd2/0.666666666667d0/ | ||
| 14 | pi = 4.d0*datan(1.d0) | ||
| 15 | fk = 1.91915829d0/rs | ||
| 16 | sk = dsqrt(4.d0*fk/pi) | ||
| 17 | g = ((1.d0+zet)**thrd2+(1.d0-zet)**thrd2)/2.d0 | ||
| 18 | bet = xnu*cc0 | ||
| 19 | delt = 2.d0*alf/bet | ||
| 20 | g3 = g**3 | ||
| 21 | g4 = g3*g | ||
| 22 | pon = -delt*ec/(g3*bet) | ||
| 23 | b = delt/(dexp(pon)-1.d0) | ||
| 24 | b2 = b*b | ||
| 25 | t2 = t*t | ||
| 26 | t4 = t2*t2 | ||
| 27 | rs2 = rs*rs | ||
| 28 | rs3 = rs2*rs | ||
| 29 | q4 = 1.d0+b*t2 | ||
| 30 | q5 = 1.d0+b*t2+b2*t4 | ||
| 31 | q6 = c1+c2*rs+c3*rs2 | ||
| 32 | q7 = 1.d0+c4*rs+c5*rs2+c6*rs3 | ||
| 33 | cc = -cx + q6/q7 | ||
| 34 | r0 = (sk/fk)**2 | ||
| 35 | r1 = a4*r0*g4 | ||
| 36 | coeff = cc-cc0-3.d0*cx/7.d0 | ||
| 37 | r2 = xnu*coeff*g3 | ||
| 38 | r3 = dexp(-r1*t2) | ||
| 39 | h0 = g3*(bet/delt)*dlog(1.d0+delt*q4*t2/q5) | ||
| 40 | h1 = r3*r2*t2 | ||
| 41 | h = h0 + h1 | ||
| 42 | return | ||
| 43 | end | ||
diff --git a/src/labat/ggaexc.f b/src/labat/ggaexc.f new file mode 100644 index 0000000..135b42e --- /dev/null +++ b/src/labat/ggaexc.f | |||
| @@ -0,0 +1,76 @@ | |||
| 1 | subroutine ggaexc(r,db,i,imin,imax,doned,exc) | ||
| 2 | c ggaexc calculates the exchange-correlation energy | ||
| 3 | c input r : position coordinate (array) | ||
| 4 | c input db : spin up and down density. (array) | ||
| 5 | c input i : counter, i.e. present position = r(i) | ||
| 6 | c input imin : min value of i | ||
| 7 | c input imax : max value of i | ||
| 8 | c in/output doned : true if density is splined | ||
| 9 | c output exc : exchange-correlation energy | ||
| 10 | implicit logical (a-z) | ||
| 11 | logical doned | ||
| 12 | double precision r,db,gradd,gradup,graddn,fk,fkup,fkdn,sk,g | ||
| 13 | double precision sup,sdn,t,exc,ec | ||
| 14 | double precision onethi,twothi,pi,conkf,d,zet,rs,exup,exdn | ||
| 15 | double precision ex,eclda,ecgga | ||
| 16 | integer i,imin,imax | ||
| 17 | dimension r(561),db(2,561) | ||
| 18 | dimension gradd(561),gradup(561),graddn(561),fk(561),fkup(561) | ||
| 19 | dimension fkdn(561),sk(561),g(561),sup(561),sdn(561),t(561) | ||
| 20 | common/gga/gradd,gradup,graddn,fkup,fkdn,sk,g,sup,sdn,t | ||
| 21 | onethi = 1.d0/3.d0 | ||
| 22 | twothi = 2.d0/3.d0 | ||
| 23 | pi = 4.d0*datan(1.d0) | ||
| 24 | conkf = (3.d0*pi**2)**onethi | ||
| 25 | d = db(1,i) + db(2,i) | ||
| 26 | call grad(r,db,i,imin,imax,doned,gradd(i),gradup(i),graddn(i)) | ||
| 27 | |||
| 28 | c calculate the exchange energy, first spin up, then spin down | ||
| 29 | |||
| 30 | if (db(1,i).gt.1.d-100) then | ||
| 31 | fkup(i) = conkf*(2.d0*db(1,i))**onethi | ||
| 32 | sup(i) = dabs(gradup(i))/(2.d0*fkup(i)*db(1,i)) | ||
| 33 | call exchen(2.d0*db(1,i),sup(i),exup) | ||
| 34 | else | ||
| 35 | fkup(i) = 0.d0 | ||
| 36 | sup(i) = 0.d0 | ||
| 37 | exup = 0.d0 | ||
| 38 | endif | ||
| 39 | if (db(2,i).gt.1.d-100) then | ||
| 40 | fkdn(i) = conkf*(2.d0*db(2,i))**onethi | ||
| 41 | sdn(i) = dabs(graddn(i))/(2.d0*fkdn(i)*db(2,i)) | ||
| 42 | call exchen(2.d0*db(2,i),sdn(i),exdn) | ||
| 43 | else | ||
| 44 | fkdn(i) = 0.d0 | ||
| 45 | sdn(i) = 0.d0 | ||
| 46 | exdn = 0.d0 | ||
| 47 | endif | ||
| 48 | if (d.gt.1d-100) then | ||
| 49 | ex = (exup*db(1,i) + exdn*db(2,i))/d | ||
| 50 | else | ||
| 51 | ex = 0.d0 | ||
| 52 | endif | ||
| 53 | |||
| 54 | c exchange energy done, now calculate the correlation energy | ||
| 55 | |||
| 56 | fk(i) = conkf*d**onethi | ||
| 57 | sk(i) = dsqrt(4.d0*fk(i)/pi) | ||
| 58 | if (d.gt.1.d-100) then | ||
| 59 | zet = (db(1,i) - db(2,i))/d | ||
| 60 | else | ||
| 61 | zet = 0.d0 | ||
| 62 | endif | ||
| 63 | g(i) = ((1.d0+zet)**twothi+(1.d0-zet)**twothi)/2.d0 | ||
| 64 | if (d.gt.1.d-18) then | ||
| 65 | rs = (3.d0/(4.d0*pi*d))**onethi | ||
| 66 | t(i) = dabs(gradd(i))/(d*2*sk(i)*g(i)) | ||
| 67 | call ldaec(rs,zet,eclda) | ||
| 68 | call ggaec(rs,zet,t(i),eclda,ecgga) | ||
| 69 | ec = eclda + ecgga | ||
| 70 | else | ||
| 71 | ec = 0.d0 | ||
| 72 | endif | ||
| 73 | exc = ex + ec | ||
| 74 | |||
| 75 | return | ||
| 76 | end | ||
diff --git a/src/labat/ggauc.f b/src/labat/ggauc.f new file mode 100644 index 0000000..f3adcf5 --- /dev/null +++ b/src/labat/ggauc.f | |||
| @@ -0,0 +1,96 @@ | |||
| 1 | subroutine ggauc(rs,zet,t,uu,vv,ww,ec,ecrs,eczet,dvcup,dvcdn) | ||
| 2 | c gga91 correlation | ||
| 3 | c input rs : seitz radius | ||
| 4 | c input zet : relative spin polarization | ||
| 5 | c input t : abs(grad d)/(d*2.*ks*g) | ||
| 6 | c input uu : (grad d)*grad(abs(grad d))/(d**2 * (2*ks*g)**3) | ||
| 7 | c input vv : (laplacian d)/(d * (2*ks*g)**2) | ||
| 8 | c input ww : (grad d)*(grad zet)/(d * (2*ks*g)**2 | ||
| 9 | c input ec : correlation energy | ||
| 10 | c input ecrs : derivative of ec with respect to rs | ||
| 11 | c input eczet : derivative of ec with respect to zet | ||
| 12 | c output dvcup,dvcdn : nonlocal parts of correlation potentials | ||
| 13 | implicit double precision (a-h,o-z) | ||
| 14 | data xnu,cc0,cx,alf/15.75592d0,0.004235d0,-0.001667212d0,0.09d0/ | ||
| 15 | data c1,c2,c3,c4/0.002568d0,0.023266d0,7.389d-6,8.723d0/ | ||
| 16 | data c5,c6,a4/0.472d0,7.389d-2,100.d0/ | ||
| 17 | data thrdm,thrd2/-0.333333333333d0,0.666666666667d0/ | ||
| 18 | pi = 4.d0*datan(1.d0) | ||
| 19 | fk = 1.91915829d0/rs | ||
| 20 | sk = dsqrt(4.d0*fk/pi) | ||
| 21 | g = ((1.d0+zet)**thrd2+(1.d0-zet)**thrd2)/2.d0 | ||
| 22 | bet = xnu*cc0 | ||
| 23 | delt = 2.d0*alf/bet | ||
| 24 | g3 = g**3 | ||
| 25 | g4 = g3*g | ||
| 26 | pon = -delt*ec/(g3*bet) | ||
| 27 | b = delt/(dexp(pon)-1.d0) | ||
| 28 | b2 = b*b | ||
| 29 | t2 = t*t | ||
| 30 | t4 = t2*t2 | ||
| 31 | t6 = t4*t2 | ||
| 32 | rs2 = rs*rs | ||
| 33 | rs3 = rs2*rs | ||
| 34 | q4 = 1.d0+b*t2 | ||
| 35 | q5 = 1.d0+b*t2+b2*t4 | ||
| 36 | q6 = c1+c2*rs+c3*rs2 | ||
| 37 | q7 = 1.d0+c4*rs+c5*rs2+c6*rs3 | ||
| 38 | cc = -cx + q6/q7 | ||
| 39 | r0 = (sk/fk)**2 | ||
| 40 | r1 = a4*r0*g4 | ||
| 41 | coeff = cc-cc0-3.d0*cx/7.d0 | ||
| 42 | r2 = xnu*coeff*g3 | ||
| 43 | r3 = dexp(-r1*t2) | ||
| 44 | h0 = g3*(bet/delt)*dlog(1.d0+delt*q4*t2/q5) | ||
| 45 | h1 = r3*r2*t2 | ||
| 46 | h = h0+h1 | ||
| 47 | c energy done. now the potential: | ||
| 48 | ccrs = (c2+2.*c3*rs)/q7 - q6*(c4+2.*c5*rs+3.*c6*rs2)/q7**2 | ||
| 49 | rsthrd = rs/3.d0 | ||
| 50 | r4 = rsthrd*ccrs/coeff | ||
| 51 | c========================================================= | ||
| 52 | c fix made by Tomas Holmquist | ||
| 53 | if ((zet.eq.1.d0).or.(zet.eq.-1.d0)) then | ||
| 54 | gz = 0.d0 | ||
| 55 | else | ||
| 56 | gz = ((1.d0+zet)**thrdm - (1.d0-zet)**thrdm)/3.d0 | ||
| 57 | endif | ||
| 58 | c========================================================= | ||
| 59 | fac = delt/b+1.d0 | ||
| 60 | bg = -3.d0*b2*ec*fac/(bet*g4) | ||
| 61 | bec = b2*fac/(bet*g3) | ||
| 62 | q8 = q5*q5+delt*q4*q5*t2 | ||
| 63 | q9 = 1.d0+2.d0*b*t2 | ||
| 64 | h0b = -bet*g3*b*t6*(2.d0+b*t2)/q8 | ||
| 65 | h0rs = -rsthrd*h0b*bec*ecrs | ||
| 66 | fact0 = 2.d0*delt-6.d0*b | ||
| 67 | fact1 = q5*q9+q4*q9*q9 | ||
| 68 | h0bt = 2.d0*bet*g3*t4*((q4*q5*fact0-delt*fact1)/q8)/q8 | ||
| 69 | h0rst = rsthrd*t2*h0bt*bec*ecrs | ||
| 70 | h0z = 3.d0*gz*h0/g + h0b*(bg*gz+bec*eczet) | ||
| 71 | h0t = 2.*bet*g3*q9/q8 | ||
| 72 | h0zt = 3.d0*gz*h0t/g+h0bt*(bg*gz+bec*eczet) | ||
| 73 | fact2 = q4*q5+b*t2*(q4*q9+q5) | ||
| 74 | fact3 = 2.d0*b*q5*q9+delt*fact2 | ||
| 75 | h0tt = 4.d0*bet*g3*t*(2.d0*b/q8-(q9*fact3/q8)/q8) | ||
| 76 | h1rs = r3*r2*t2*(-r4+r1*t2/3.d0) | ||
| 77 | fact4 = 2.d0-r1*t2 | ||
| 78 | h1rst = r3*r2*t2*(2.d0*r4*(1.d0-r1*t2)-thrd2*r1*t2*fact4) | ||
| 79 | h1z = gz*r3*r2*t2*(3.d0-4.d0*r1*t2)/g | ||
| 80 | h1t = 2.d0*r3*r2*(1.d0-r1*t2) | ||
| 81 | h1zt = 2.d0*gz*r3*r2*(3.d0-11.d0*r1*t2+4.d0*r1*r1*t4)/g | ||
| 82 | h1tt = 4.d0*r3*r2*r1*t*(-2.d0+r1*t2) | ||
| 83 | hrs = h0rs+h1rs | ||
| 84 | hrst = h0rst+h1rst | ||
| 85 | ht = h0t+h1t | ||
| 86 | htt = h0tt+h1tt | ||
| 87 | hz = h0z+h1z | ||
| 88 | hzt = h0zt+h1zt | ||
| 89 | comm = h+hrs+hrst+t2*ht/6.d0+7.d0*t2*t*htt/6.d0 | ||
| 90 | pref = hz-gz*t2*ht/g | ||
| 91 | fact5 = gz*(2.d0*ht+t*htt)/g | ||
| 92 | comm = comm-pref*zet-uu*htt-vv*ht-ww*(hzt-fact5) | ||
| 93 | dvcup = comm + pref | ||
| 94 | dvcdn = comm - pref | ||
| 95 | return | ||
| 96 | end | ||
diff --git a/src/labat/ggauxc.f b/src/labat/ggauxc.f new file mode 100644 index 0000000..d5fcb61 --- /dev/null +++ b/src/labat/ggauxc.f | |||
| @@ -0,0 +1,82 @@ | |||
| 1 | subroutine ggauxc(r,db,zet,i,imin,imax,donela,donegr,donez, | ||
| 2 | j uxcup,uxcdn) | ||
| 3 | c ggauxc calculates the exchange-correlation potential by taking | ||
| 4 | c the functional derivative of the energy with respect to the density | ||
| 5 | c input r : position coordinate (array) | ||
| 6 | c input db : spin up and down density. (array) | ||
| 7 | c input zet : relative spin polarization (array) | ||
| 8 | c input i : counter, i.e. present position = r(i) | ||
| 9 | c input imin : min value of i | ||
| 10 | c input imax : max value of i | ||
| 11 | c in/output donela : true if r^2*grad(density) is splined | ||
| 12 | c in/output donegr : true if abs(grad(density)) is splined | ||
| 13 | c in/output donez : true if zet is splined | ||
| 14 | c output uxcup : spin-up exchange-correlation potential | ||
| 15 | c output uxcdn : spin-down exchange-correlation potential | ||
| 16 | implicit logical (a-z) | ||
| 17 | double precision r,db,zet,uxcup,uxcdn,gradd,gradup,graddn | ||
| 18 | double precision fkup,fkdn,sk,g,sup,sdn,t,tempz,z2,gradz | ||
| 19 | double precision onethi,pi,d,rs,lapld,laplup,lapldn,deriv | ||
| 20 | double precision gagd,gagup,gagdn,uu,vv,ww,uup,vup,udn,vdn | ||
| 21 | double precision uclcup,uclcdn,ucgaup,ucgadn,uxup,uxdn | ||
| 22 | double precision ucup,ucdn,ec,ecrs,eczet | ||
| 23 | integer i,imin,imax,j | ||
| 24 | logical donela,donegr,donez | ||
| 25 | common/gga/gradd,gradup,graddn,fkup,fkdn,sk,g,sup,sdn,t | ||
| 26 | common/ggaz/tempz,z2 | ||
| 27 | dimension r(561),db(2,561),zet(561),tempz(2,561),z2(2,561) | ||
| 28 | dimension gradd(561),gradup(561),graddn(561),fkup(561) | ||
| 29 | dimension fkdn(561),sk(561),g(561),sup(561),sdn(561),t(561) | ||
| 30 | onethi = 1.d0/3.d0 | ||
| 31 | pi = 4.d0*datan(1.d0) | ||
| 32 | call laplac(r,gradup,graddn,i,imin,imax,donela,lapld,laplup, | ||
| 33 | j lapldn) | ||
| 34 | call grabgr(r,gradup,graddn,i,imin,imax,donegr,gagd,gagup,gagdn) | ||
| 35 | |||
| 36 | c calculate the exchange potential | ||
| 37 | if (db(1,i).gt.1.d-100) then | ||
| 38 | uup = gradup(i)*gagup/(db(1,i)**2*(2.d0*fkup(i))**3) | ||
| 39 | vup = laplup/(db(1,i)*(2.d0*fkup(i))**2) | ||
| 40 | call exchpt(2.d0*db(1,i),sup(i),uup,vup,uxup) | ||
| 41 | else | ||
| 42 | uxup = 0.d0 | ||
| 43 | endif | ||
| 44 | if (db(2,i).gt.1.d-100) then | ||
| 45 | udn = graddn(i)*gagdn/(db(2,i)**2*(2.d0*fkdn(i))**3) | ||
| 46 | vdn = lapldn/(db(2,i)*(2.d0*fkdn(i))**2) | ||
| 47 | call exchpt(2.d0*db(2,i),sdn(i),udn,vdn,uxdn) | ||
| 48 | else | ||
| 49 | uxdn = 0.d0 | ||
| 50 | endif | ||
| 51 | |||
| 52 | c exchange potential done, now calculate the correlation potential | ||
| 53 | |||
| 54 | if (.not.donez) then | ||
| 55 | do 10 j = imin,imax | ||
| 56 | tempz(1,j) = zet(j) | ||
| 57 | 10 continue | ||
| 58 | call spline(r,imin+1,imax,tempz,z2) | ||
| 59 | donez = .true. | ||
| 60 | endif | ||
| 61 | gradz = deriv(r,tempz,z2,1,i,imin,imax) | ||
| 62 | d = db(1,i) + db(2,i) | ||
| 63 | if (d.gt.1.d-18) then | ||
| 64 | rs = (3.d0/(4.d0*pi*d))**onethi | ||
| 65 | uu = gradd(i)*gagd/(d**2*(2.d0*sk(i)*g(i))**3) | ||
| 66 | vv = lapld/(d*(2.d0*sk(i)*g(i))**2) | ||
| 67 | ww = gradd(i)*gradz/(d*(2.d0*sk(i)*g(i))**2) | ||
| 68 | call ldauc(rs,zet(i),ec,ecrs,eczet,uclcup,uclcdn) | ||
| 69 | call ggauc(rs,zet(i),t(i),uu,vv,ww,ec,ecrs,eczet,ucgaup, | ||
| 70 | j ucgadn) | ||
| 71 | ucup = uclcup + ucgaup | ||
| 72 | ucdn = uclcdn + ucgadn | ||
| 73 | else | ||
| 74 | ucdn = 0.d0 | ||
| 75 | ucup = 0.d0 | ||
| 76 | endif | ||
| 77 | uxcup = uxup + ucup | ||
| 78 | uxcdn = uxdn + ucdn | ||
| 79 | |||
| 80 | return | ||
| 81 | end | ||
| 82 | |||
diff --git a/src/labat/grabgr.f b/src/labat/grabgr.f new file mode 100644 index 0000000..1ed039c --- /dev/null +++ b/src/labat/grabgr.f | |||
| @@ -0,0 +1,32 @@ | |||
| 1 | subroutine grabgr(r,gradup,graddn,i,imin,imax,done,gagd,gagup, | ||
| 2 | j gagdn) | ||
| 3 | c calculates grad(abs(grad(density))) | ||
| 4 | c input r : radial coordinate (array) | ||
| 5 | c input gradup : grad(density), spin up (array) | ||
| 6 | c input graddn : grad(density), spin down (array) | ||
| 7 | c input i : counter, i.e. current position = r(i) | ||
| 8 | c input imin : min value of i | ||
| 9 | c input imax : max value of i | ||
| 10 | c in/output done : true if abs(grad(density)) is splined | ||
| 11 | c output gagd : grad(abs(grad(density))) | ||
| 12 | c output gagup,gagdn : grad(abs(grad(density))), spin up and down | ||
| 13 | implicit logical (a-z) | ||
| 14 | logical done | ||
| 15 | double precision r,gradup,graddn,gagd,gagup,gagdn,temp,gag2,deriv | ||
| 16 | integer i,imin,imax,j | ||
| 17 | common/ggagag/temp,gag2 | ||
| 18 | dimension r(561),gradup(561),graddn(561) | ||
| 19 | dimension temp(2,561),gag2(2,561) | ||
| 20 | if (.not.done) then | ||
| 21 | do 10 j = imin,imax | ||
| 22 | temp(1,j) = dabs(gradup(j)) | ||
| 23 | temp(2,j) = dabs(graddn(j)) | ||
| 24 | 10 continue | ||
| 25 | call spline(r,imin+1,imax,temp,gag2) | ||
| 26 | done = .true. | ||
| 27 | endif | ||
| 28 | gagup = deriv(r,temp,gag2,1,i,imin,imax) | ||
| 29 | gagdn = deriv(r,temp,gag2,-1,i,imin,imax) | ||
| 30 | gagd = gagup + gagdn | ||
| 31 | return | ||
| 32 | end | ||
diff --git a/src/labat/grad.f b/src/labat/grad.f new file mode 100644 index 0000000..845ed5a --- /dev/null +++ b/src/labat/grad.f | |||
| @@ -0,0 +1,26 @@ | |||
| 1 | subroutine grad(r,db,i,imin,imax,done,gradd,gradup,graddn) | ||
| 2 | c grad calculates the derivative of db with respect to r, at | ||
| 3 | c position r(i). | ||
| 4 | c input r : radial coordinate (array) | ||
| 5 | c input db : spin-up and down densities (array) | ||
| 6 | c input i : counter, i.e. current position = r(i) | ||
| 7 | c input imin : min value of i | ||
| 8 | c input imax : max value of i | ||
| 9 | c in/output done : true if density is splined | ||
| 10 | c output gradd : grad(density) | ||
| 11 | c output gradup,graddn : grad(density), spin up and down | ||
| 12 | implicit logical (a-z) | ||
| 13 | logical done | ||
| 14 | double precision r,db,gradd,gradup,graddn,db2,deriv | ||
| 15 | integer i,imin,imax | ||
| 16 | dimension r(561),db(2,561),db2(2,561) | ||
| 17 | common/ggagra/db2 | ||
| 18 | if (.not.done) then | ||
| 19 | call spline(r,imin+1,imax,db,db2) | ||
| 20 | done = .true. | ||
| 21 | endif | ||
| 22 | gradup = deriv(r,db,db2,1,i,imin,imax) | ||
| 23 | graddn = deriv(r,db,db2,-1,i,imin,imax) | ||
| 24 | gradd = gradup + graddn | ||
| 25 | return | ||
| 26 | end | ||
diff --git a/src/labat/labat.f b/src/labat/labat.f new file mode 100644 index 0000000..da1f7fe --- /dev/null +++ b/src/labat/labat.f | |||
| @@ -0,0 +1,587 @@ | |||
| 1 | program atom | ||
| 2 | implicit double precision (a-h,o-z) | ||
| 3 | dimension dval(2,561),nval(2,7,10),ddval(2,561),ndval(2,7,10) | ||
| 4 | dimension dcore(2,561),vhv(561),fpu(561) | ||
| 5 | c | ||
| 6 | c free atom program by m.p. summer 1985 (valence energy and core | ||
| 7 | c density are calculated) | ||
| 8 | c | ||
| 9 | c GGA implemented by T. Holmquist and U. Yxklinten. | ||
| 10 | c | ||
| 11 | c files used: | ||
| 12 | c 6: terminal output | ||
| 13 | c 22: density and potential output | ||
| 14 | c 33: density and potential input | ||
| 15 | c 44: potential and density double prec. output | ||
| 16 | c 46: potential and density double prec. input | ||
| 17 | c 55: control input | ||
| 18 | c 66: printer output | ||
| 19 | c 77: density (total and core) output (J.H.) | ||
| 20 | c | ||
| 21 | dimension r(561),veff(2,561),vc(561),vcold(561),vv(561) | ||
| 22 | dimension gr(561),lm(2),rnocc(2,7,10),ux1(561),ux2(561) | ||
| 23 | dimension u(561),roo(561),spl(561),nb(7) | ||
| 24 | dimension db(2,561),v(561),vold(2,561) | ||
| 25 | dimension snlo(561),wj(301),ekin(2) | ||
| 26 | dimension ebound(2,7,10),nbound(2,7),de(2,7,10) | ||
| 27 | dimension apu(561),bpu(561),cpu(561),dpu(561),nlp(2,7,10) | ||
| 28 | dimension epu(561) | ||
| 29 | c=================================================================== | ||
| 30 | c gga | ||
| 31 | dimension excgga(561),uxcup(561),uxcdn(561) | ||
| 32 | logical doned,donela,donegr,donez,donec | ||
| 33 | c gga | ||
| 34 | c=================================================================== | ||
| 35 | common/sc/gr,r,snlo,nbl | ||
| 36 | common/mess/wj,dx,nblock,jblock | ||
| 37 | common/pot/v | ||
| 38 | frs(x)=(3.d0/(4.d0*pi*x))**(1.d0/3.d0) | ||
| 39 | pi=4.d0*datan(1.d0) | ||
| 40 | pi2=pi/2.d0 | ||
| 41 | a=(4.d0/9.d0/pi)**(1.d0/3.d0) | ||
| 42 | c | ||
| 43 | open(22,file='adensout.dat',status='unknown') | ||
| 44 | open(33,file='adensin.dat',status='unknown') | ||
| 45 | open(44,file='apotout.dat',status='unknown') | ||
| 46 | open(46,file='apotin.dat',status='unknown') | ||
| 47 | open(55,file='atomctrl.dat',status='old') | ||
| 48 | open(66,file='aprtout.dat',status='unknown') | ||
| 49 | open(77,file='atomdens.dat',status='unknown') | ||
| 50 | write(6,*) '=== Its ===== Energy (Ha) ======' | ||
| 51 | call flush(6) | ||
| 52 | read(55,*)z,zion | ||
| 53 | c z : atomic number | ||
| 54 | c zion : ionicity | ||
| 55 | c | ||
| 56 | write(66,2) z,zion | ||
| 57 | 2 format(/' atom number:',f5.0,' ionicity:',f5.0) | ||
| 58 | sf=4.d0*pi | ||
| 59 | read(55,*)jblock,nbl,c | ||
| 60 | c parameters of the hermann-skillmann mesh | ||
| 61 | read(55,*)fback,thresh,qsc | ||
| 62 | C fback : feedback | ||
| 63 | c thresh : error allowed for the bound state eigenenergy | ||
| 64 | c e.g. 0.00001 | ||
| 65 | c qsc : parameter for the screened green's function (0.005) | ||
| 66 | read(55,*)itmax,inopt,ipr,iout | ||
| 67 | c itmax : max. no. of iterations | ||
| 68 | c iopt : =0 starting potential generated; =1 starting potential | ||
| 69 | c read in; =2 starting potential read in from unit 46. | ||
| 70 | c (double precision format) | ||
| 71 | c ipr, iout : print out parameters | ||
| 72 | c | ||
| 73 | c set up the herman-skillman mesh | ||
| 74 | c | ||
| 75 | nblock=jblock | ||
| 76 | mesh=nblock*nbl+1 | ||
| 77 | n=mesh | ||
| 78 | mest=mesh | ||
| 79 | dx=c*0.0025d0 | ||
| 80 | en0=-0.01d0 | ||
| 81 | i=1 | ||
| 82 | r(i)=0.d0 | ||
| 83 | deltax=dx | ||
| 84 | do 251 j=1,nblock | ||
| 85 | do 241 jk=1,nbl | ||
| 86 | i=i+1 | ||
| 87 | 241 r(i)=r(i-1)+deltax | ||
| 88 | deltax=2.d0*deltax | ||
| 89 | 251 continue | ||
| 90 | c | ||
| 91 | read(55,*)ne,iys,ixc | ||
| 92 | c ne: no. bound states | ||
| 93 | c iys: =1 for spin compensated; =2 spin polarized | ||
| 94 | c ixc: = 1 b-h xc; =0 c-a xc | ||
| 95 | if(ixc.eq.1)write(66,2149) | ||
| 96 | if(ixc.eq.0)write(66,2148) | ||
| 97 | if(ixc.eq.2)write(66,2147) | ||
| 98 | 2149 format(/' von barth - hedin xc') | ||
| 99 | 2148 format(/' ceperley - alder xc') | ||
| 100 | 2147 format(/' perdew - wang xc') | ||
| 101 | dxx=r(n)-r(n-1) | ||
| 102 | write(66,5)jblock,nbl,c | ||
| 103 | write(66,5849)dx,dxx,r(n) | ||
| 104 | 5 format(/' hermann-skillmann mesh',/,' blocks, nbl, c:',2(i5,','), | ||
| 105 | j f10.7) | ||
| 106 | 5849 format(' first interval, last interval, final r:',2(f10.6,','), | ||
| 107 | j f10.6) | ||
| 108 | write(66,2312) thresh,qsc,fback | ||
| 109 | 2312 format(/' energy eigenvalue threshold, screening parameter, ', | ||
| 110 | j 'feedback:',2(f12.6,','),f6.3) | ||
| 111 | write(66,9) | ||
| 112 | do 5273 i=1,7 | ||
| 113 | 5273 nb(i)=0 | ||
| 114 | lmax=0 | ||
| 115 | 9 format(//' initial bound state configuration',/, | ||
| 116 | j ' nlm energy occup. val.el. d-band el.') | ||
| 117 | zv=0.d0 | ||
| 118 | do 5595 ispin=1,iys | ||
| 119 | do 5595 ii=1,ne | ||
| 120 | read(55,*)nnlz,eb0,rnoc,nv,ndv | ||
| 121 | c | ||
| 122 | c nnlz : e.g. 100 | ||
| 123 | c eb0 : energy eigenvalue guess | ||
| 124 | c rnoc : occupation number | ||
| 125 | c nv : =1 when orbital is a valence orbital; =0 for core orbitals | ||
| 126 | c ndv : =1 when orbital is a d-valence orbital; =0 for other orbitals | ||
| 127 | c | ||
| 128 | nnn=nnlz/100 | ||
| 129 | lll=(nnlz-nnn*100)/10 | ||
| 130 | nnn=nnn-lll | ||
| 131 | if(nnn.gt.nb(lll+1))nb(lll+1)=nnn | ||
| 132 | if(lll.gt.lmax)lmax=lll | ||
| 133 | rnocc(ispin,lll+1,nnn)=rnoc | ||
| 134 | nval(ispin,lll+1,nnn)=nv | ||
| 135 | ndval(ispin,lll+1,nnn)=ndv | ||
| 136 | if(iys.eq.1)nval(2,lll+1,nnn)=nv | ||
| 137 | if(iys.eq.1)ndval(2,lll+1,nnn)=ndv | ||
| 138 | if(iys.eq.1)rnocc(2,lll+1,nnn)=rnoc | ||
| 139 | if(iys.eq.1)rnoc=rnoc*2 | ||
| 140 | write(66,19)nnlz,eb0,rnoc,nv,ndv | ||
| 141 | zv=zv+rnoc*(nv+ndv) | ||
| 142 | 5595 ebound(ispin,lll+1,nnn)=eb0 | ||
| 143 | write(66,5120)zv | ||
| 144 | 5120 format(/' number of valence electrons: ',f5.1) | ||
| 145 | 19 format(i6,e12.4,f7.2,i7,i10) | ||
| 146 | nb1=nbl+1 | ||
| 147 | iter=0 | ||
| 148 | itr=itmax-iout | ||
| 149 | c | ||
| 150 | 16 format(7(f12.5,1x)) | ||
| 151 | 17 format(/' charge and spin density profiles '/) | ||
| 152 | 18 format(1h0/' potentials vs. distance after ',i3,' iterations'/) | ||
| 153 | c | ||
| 154 | c tabulate screened green's function | ||
| 155 | do 10 i=1,n | ||
| 156 | 10 gr(i)=exp(-qsc*r(i)) | ||
| 157 | c | ||
| 158 | c integration weigths | ||
| 159 | do 121 i=1,nb1 | ||
| 160 | 121 wj(i)=(3.d0+(-1.d0)**i)/3.d0 | ||
| 161 | wj(1)=1.d0/3.d0 | ||
| 162 | wj(nb1)=1.d0/3.d0 | ||
| 163 | c | ||
| 164 | c initial values of the potentials | ||
| 165 | if(inopt.eq.1) goto 302 | ||
| 166 | if(inopt.eq.2) goto 306 | ||
| 167 | c | ||
| 168 | itt=0 | ||
| 169 | c thomas-fermi potential | ||
| 170 | do 30 i=2,n | ||
| 171 | x=r(i)/0.88534135d0*z**(1.d0/3.d0) | ||
| 172 | xx=sqrt(x) | ||
| 173 | vc(i)=-z/r(i)/(1.+0.02747d0*xx+1.243d0*x-0.1486d0*x*xx | ||
| 174 | j+0.2302d0*x*x+0.007298d0*x*x*xx+0.006944d0*x*x*x) | ||
| 175 | do 30 ispin=1,2 | ||
| 176 | 30 veff(ispin,i)=vc(i) | ||
| 177 | goto 311 | ||
| 178 | c read in an old potential for the input | ||
| 179 | 302 read(33,2645)itt | ||
| 180 | 2645 format(i3) | ||
| 181 | 1645 format(i3,' z,ion:',2f4.0,' jblock,nbl,c:',2i5,f10.7) | ||
| 182 | do 303 i=1,n | ||
| 183 | 303 read(33,907) vc(i),veff(1,i),veff(2,i),du1,du2 | ||
| 184 | goto 311 | ||
| 185 | 306 read(46,2645) itt | ||
| 186 | do 304 i = 1, n | ||
| 187 | read(46,*) du1, vc(i), vve, du2 | ||
| 188 | veff(1,i) = vve | ||
| 189 | veff(2,i) = vve | ||
| 190 | 304 continue | ||
| 191 | 311 do 312 i=1,n | ||
| 192 | vcold(i)=vc(i) | ||
| 193 | do 312 ispin=1,2 | ||
| 194 | 312 vold(ispin,i)=veff(ispin,i) | ||
| 195 | 5555 format(e15.8) | ||
| 196 | 7771 format(/' initial potentials'/) | ||
| 197 | 7773 format(5f13.5) | ||
| 198 | if(iout.lt.-1)go to 1437 | ||
| 199 | write(66,7771) | ||
| 200 | do 7772 i=2,n,ipr | ||
| 201 | 7772 write(66,7773) r(i),vc(i),veff(1,i),veff(2,i) | ||
| 202 | 1437 eold=0.d0 | ||
| 203 | etot=-1.d0 | ||
| 204 | itec=0 | ||
| 205 | c | ||
| 206 | c iteration | ||
| 207 | c | ||
| 208 | 100 iter=iter+1 | ||
| 209 | c write(6,*) 'NEW ITERATION' | ||
| 210 | c call flush(6) | ||
| 211 | c convergency check | ||
| 212 | if(abs(etot-eold).lt.5.d-5)itec=itec+1 | ||
| 213 | if(abs(etot-eold).lt.5.d-5.and.itec.eq.1)itmax=iter | ||
| 214 | eold=etot | ||
| 215 | if(iter-itmax)999,999,400 | ||
| 216 | 999 itt=itt+1 | ||
| 217 | write(66,6147)itt | ||
| 218 | do 117 i=1,n | ||
| 219 | dval(2,i)=0.d0 | ||
| 220 | ddval(2,i)=0.d0 | ||
| 221 | dcore(1,i)=0.d0 | ||
| 222 | dcore(2,i)=0.d0 | ||
| 223 | dval(1,i)=0.d0 | ||
| 224 | 117 ddval(1,i)=0.d0 | ||
| 225 | 6147 format(///' ********************* iteration:', | ||
| 226 | 1 i4,' ***********************'/) | ||
| 227 | do 917 ispin=1,iys | ||
| 228 | do 116 i=1,n | ||
| 229 | vv(i)=veff(ispin,i) | ||
| 230 | v(i)=2*vv(i) | ||
| 231 | 116 db(ispin,i)=0.d0 | ||
| 232 | lm(ispin)=-1 | ||
| 233 | do 807 i=0,4 | ||
| 234 | ik=i | ||
| 235 | if(i)817,817,818 | ||
| 236 | 817 do 819 jj=1,4 | ||
| 237 | 819 u(jj)=r(jj)-z*r(jj)**2 | ||
| 238 | go to 822 | ||
| 239 | 818 do 821 jj=1,4 | ||
| 240 | 821 u(jj)=r(jj)**(i+1) | ||
| 241 | 822 call schrhs(vv,0.d0,ik,u) | ||
| 242 | merkki=1 | ||
| 243 | c determine the number of bound states | ||
| 244 | ncross=0 | ||
| 245 | do 826 ii=2,n | ||
| 246 | if(merkki)823,823,824 | ||
| 247 | 823 if(u(ii))826,826,825 | ||
| 248 | 824 if(u(ii))825,826,826 | ||
| 249 | 825 merkki=-merkki | ||
| 250 | ncross=ncross+1 | ||
| 251 | 826 continue | ||
| 252 | dlo=(u(n)-u(n-1))*u(n) | ||
| 253 | if(dlo.ge.0)nbound(ispin,i+1)=ncross | ||
| 254 | if(dlo.lt.0)nbound(ispin,i+1)=ncross+1 | ||
| 255 | if(nbound(ispin,i+1).eq.0)go to 827 | ||
| 256 | lm(ispin)=i | ||
| 257 | write(66,678)i,nbound(ispin,i+1) | ||
| 258 | nbound(ispin,i+1)=min0(nbound(ispin,i+1),nb(i+1)) | ||
| 259 | 678 format(' l = ',i4,',',i4,' bound states ') | ||
| 260 | 807 continue | ||
| 261 | 827 if(lm(ispin).lt.0.and.ispin.eq.2)go to 674 | ||
| 262 | if(lm(ispin).lt.0.and.ispin.eq.1)go to 917 | ||
| 263 | lm(ispin)=min0(lm(ispin),lmax) | ||
| 264 | lmm=lm(ispin) | ||
| 265 | do 918 i=0,lmm | ||
| 266 | nii=min0(nbound(ispin,i+1),8) | ||
| 267 | ik=i | ||
| 268 | do 918 ii=1,nii | ||
| 269 | if(rnocc(ispin,i+1,ii).lt.0.1d0)go to 918 | ||
| 270 | nn=i+ii | ||
| 271 | en=2.d0*ebound(ispin,i+1,ii) | ||
| 272 | if(en.ge.0.d0)en=en0 | ||
| 273 | en1=en | ||
| 274 | dde=de(ispin,i+1,ii) | ||
| 275 | if(iter.le.2)dde=0.d0 | ||
| 276 | c determine the bound state energy and eigenfunction | ||
| 277 | call scheq(z,en,ik,nn,mest,mesh,c,thresh,iflag,npr,dde) | ||
| 278 | c scheq operates in rydberg units | ||
| 279 | if(iter.ge.2)de(ispin,i+1,ii)=abs(en-en1) | ||
| 280 | if(iflag.eq.1) goto 400 | ||
| 281 | 163 ebound(ispin,i+1,ii)=en/2.d0 | ||
| 282 | nlp(ispin,i+1,ii)=npr | ||
| 283 | do 9188 ji=1,n | ||
| 284 | dval(ispin,ji)=dval(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/sf | ||
| 285 | j*nval(ispin,i+1,ii) | ||
| 286 | ddval(ispin,ji)=ddval(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/ | ||
| 287 | j sf*ndval(ispin,i+1,ii) | ||
| 288 | dcore(ispin,ji)=dcore(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/ | ||
| 289 | j sf*(1-ndval(ispin,i+1,ii))*(1-nval(ispin,i+1,ii)) | ||
| 290 | 9188 db(ispin,ji)=db(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/sf | ||
| 291 | 918 continue | ||
| 292 | do 919 ji=2,n | ||
| 293 | dcore(ispin,ji)=dcore(ispin,ji)/r(ji)**2 | ||
| 294 | 919 db(ispin,ji)=db(ispin,ji)/r(ji)**2 | ||
| 295 | db(ispin,1)=db(ispin,2) | ||
| 296 | dcore(ispin,1)=dcore(ispin,2) | ||
| 297 | do 5739 ji=2,n | ||
| 298 | ddval(ispin,ji)=ddval(ispin,ji)/r(ji)**2 | ||
| 299 | 5739 dval(ispin,ji)=dval(ispin,ji)/r(ji)**2 | ||
| 300 | dval(ispin,1)=dval(ispin,2) | ||
| 301 | ddval(ispin,1)=ddval(ispin,2) | ||
| 302 | 917 continue | ||
| 303 | if(iys.eq.2)go to 923 | ||
| 304 | do 921 i=1,n | ||
| 305 | dval(2,i)=dval(1,i) | ||
| 306 | ddval(2,i)=ddval(1,i) | ||
| 307 | dcore(2,i)=dcore(1,i) | ||
| 308 | 921 db(2,i)=db(1,i) | ||
| 309 | lmm=lm(1) | ||
| 310 | lm(2)=lm(1) | ||
| 311 | do 922 i=0,lmm | ||
| 312 | nii=nbound(1,i+1) | ||
| 313 | nbound(2,i+1)=nii | ||
| 314 | do 922 ii=1,nii | ||
| 315 | 922 ebound(2,i+1,ii)=ebound(1,i+1,ii) | ||
| 316 | 923 continue | ||
| 317 | 8 format(' ',i6,' energy: ',f12.5,' iteration loops: ',i4) | ||
| 318 | c | ||
| 319 | c total bound state energy | ||
| 320 | c | ||
| 321 | c write(6,*) 'Total energy starts' | ||
| 322 | c call flush(6) | ||
| 323 | 661 eb=0.d0 | ||
| 324 | ebv=0.d0 | ||
| 325 | write(66,7496) | ||
| 326 | 7496 format(//' bound states'/) | ||
| 327 | do 673 ispin=1,2 | ||
| 328 | lmm=lm(ispin) | ||
| 329 | do 673 i=0,lmm | ||
| 330 | nii=nbound(ispin,i+1) | ||
| 331 | do 673 j=1,nii | ||
| 332 | nn=i+j | ||
| 333 | nnlz=100*nn+10*i | ||
| 334 | eb=eb+ebound(ispin,i+1,j)*rnocc(ispin,i+1,j) | ||
| 335 | ebv=ebv+ebound(ispin,i+1,j)*rnocc(ispin,i+1,j)* | ||
| 336 | j (nval(ispin,i+1,j)+ndval(ispin,i+1,j)) | ||
| 337 | if(rnocc(ispin,i+1,j).lt.0.1d0) go to 673 | ||
| 338 | write(66,8) nnlz,ebound(ispin,i+1,j),nlp(ispin,i+1,j) | ||
| 339 | 673 continue | ||
| 340 | go to 679 | ||
| 341 | 674 write(66,676) | ||
| 342 | 676 format('0no bound states') | ||
| 343 | 679 continue | ||
| 344 | c | ||
| 345 | c total charge and spin densities | ||
| 346 | c computing energy integrals | ||
| 347 | c | ||
| 348 | 506 continue | ||
| 349 | c========================================= | ||
| 350 | c gga | ||
| 351 | c set the "done" controle variables to false in the beginning of | ||
| 352 | c each iteration | ||
| 353 | |||
| 354 | if (ixc.eq.2) then | ||
| 355 | doned = .false. | ||
| 356 | donela = .false. | ||
| 357 | donegr = .false. | ||
| 358 | donez = .false. | ||
| 359 | donec = .false. | ||
| 360 | endif | ||
| 361 | c gga | ||
| 362 | c======================================== | ||
| 363 | do 660 i=2,n | ||
| 364 | roo(i)=db(1,i)+db(2,i) | ||
| 365 | rr=roo(i) | ||
| 366 | c When db = (0,0) then the spin-polarization, spl = 0, and not 0/0. | ||
| 367 | if (rr.gt.0.0000000001) then | ||
| 368 | spl(i)=(db(1,i)-db(2,i))/rr | ||
| 369 | else | ||
| 370 | spl(i)=0.0 | ||
| 371 | endif | ||
| 372 | x1=r(i)**2 | ||
| 373 | apu(i)=x1*veff(1,i)*db(1,i)*sf | ||
| 374 | bpu(i)=x1*veff(2,i)*db(2,i)*sf | ||
| 375 | if (ixc.eq.2) then | ||
| 376 | c================================================================ | ||
| 377 | c gga | ||
| 378 | c calculate the gga exchange-correlation energy | ||
| 379 | |||
| 380 | call ggaexc(r,db,i,1,n,doned,excgga(i)) | ||
| 381 | cpu(i) = x1*rr*excgga(i)*sf | ||
| 382 | c gga | ||
| 383 | c================================================================ | ||
| 384 | else | ||
| 385 | cpu(i)=x1*rr*exc(rr,spl(i),ixc)*sf | ||
| 386 | endif | ||
| 387 | dpu(i)=x1*spl(i)*rr*sf | ||
| 388 | 660 continue | ||
| 389 | 26 format(' induced moment: ',f10.5) | ||
| 390 | call simpsh(apu,v1) | ||
| 391 | call simpsh(bpu,v2) | ||
| 392 | call simpsh(cpu,eexc) | ||
| 393 | call simpsh(dpu,smom) | ||
| 394 | c | ||
| 395 | c compute coulomb energy | ||
| 396 | c | ||
| 397 | cz=z | ||
| 398 | do 683 i=1,n | ||
| 399 | bpu(i)=roo(i)*r(i)**2*sf | ||
| 400 | dpu(i)=(dval(1,i)+dval(2,i))*r(i)**2*sf | ||
| 401 | apu(i)=(ddval(1,i)+ddval(2,i))*r(i)**2*sf | ||
| 402 | cpu(i)=roo(i)*(r(i)**2*vc(i)-z*r(i))*sf/2.d0 | ||
| 403 | 683 continue | ||
| 404 | call simpsh(dpu,sum1) | ||
| 405 | call simpsh(apu,sum3) | ||
| 406 | call simpsh(bpu,sum2) | ||
| 407 | call simpsh(cpu,ec) | ||
| 408 | 24 format(' kin: ',2(e14.6,1x),' coul: ',e14.6,' exc: ',e14.6) | ||
| 409 | 25 format(/' total energy: ',e15.7) | ||
| 410 | write(66,192) sum2,sum1,sum3 | ||
| 411 | write(66,26) smom | ||
| 412 | ekin(1)=-v1 | ||
| 413 | ekin(2)=-v2 | ||
| 414 | etot=ekin(1)+ekin(2)+eb+ec+eexc | ||
| 415 | write(66,7453) | ||
| 416 | 7453 format(/' energy terms') | ||
| 417 | write(66,622)eb | ||
| 418 | 622 format(' energy eigenvalue sum: ',e14.6) | ||
| 419 | write(66,24) ekin(1),ekin(2),ec,eexc | ||
| 420 | write(66,25) etot | ||
| 421 | c write(6,2573) itt,sum2,etot | ||
| 422 | c call flush(6) | ||
| 423 | c2573 format(' iter:',i4,' total ch:',f6.2,' total en:',f15.7) | ||
| 424 | write(6,2573) itt,etot | ||
| 425 | call flush(6) | ||
| 426 | 2573 format(' ',i4,' ',f15.5) | ||
| 427 | |||
| 428 | if(iter.ne.1 .and. iter.lt.itr) goto 167 | ||
| 429 | if(iout.lt.0)go to 167 | ||
| 430 | write(66,17) | ||
| 431 | 192 format(/' integr charges: total ',f10.7,' valence: ',2f10.7) | ||
| 432 | do 166 i=1,n,ipr | ||
| 433 | r22=r(i)*r(i) | ||
| 434 | db1=db(1,i) | ||
| 435 | db2=db(2,i) | ||
| 436 | dr=db1+db2 | ||
| 437 | dcc=dcore(1,i)+dcore(2,i) | ||
| 438 | dvv=dval(1,i)+dval(2,i)+ddval(1,i)+ddval(2,i) | ||
| 439 | ddb=db1-db2 | ||
| 440 | c166 write(66,1624) r(i),db1,db2,dval(i),ddval(i),dr,ddb | ||
| 441 | 166 write(66,1624) r(i),db1,db2,dr,dcc,dvv | ||
| 442 | c | ||
| 443 | c | ||
| 444 | c compute coulomb potential | ||
| 445 | c | ||
| 446 | 167 do 55 i=2,n | ||
| 447 | 55 vc(i)=r(i)*vc(i)+zion | ||
| 448 | c write(6,*) 'Coulomb potential' | ||
| 449 | c call flush(6) | ||
| 450 | zi=z-zion | ||
| 451 | vc(1)=-zi | ||
| 452 | call scrhs(roo,vc,zi,qsc,n) | ||
| 453 | do 50 i=2,n | ||
| 454 | 50 vc(i)=(vc(i)-zion)/r(i) | ||
| 455 | c | ||
| 456 | c set up the total potential | ||
| 457 | c | ||
| 458 | do 60 i=2,n | ||
| 459 | dr=roo(i) | ||
| 460 | vc(i)=(1.d0-fback)*vcold(i)+fback*vc(i) | ||
| 461 | vcold(i)=vc(i) | ||
| 462 | if (ixc.eq.2) then | ||
| 463 | c================================================================ | ||
| 464 | c gga | ||
| 465 | c calculate the gga exchange-correlation potential | ||
| 466 | |||
| 467 | call ggauxc(r,db,spl,i,1,n,donela,donegr,donez, | ||
| 468 | j uxcup(i),uxcdn(i)) | ||
| 469 | ux1(i) = uxcup(i) | ||
| 470 | ux2(i) = uxcdn(i) | ||
| 471 | c gga | ||
| 472 | c================================================================ | ||
| 473 | else | ||
| 474 | ux1(i)=uxc(dr,spl(i),1,ixc) | ||
| 475 | ux2(i)=uxc(dr,spl(i),2,ixc) | ||
| 476 | endif | ||
| 477 | 6848 veff(1,i)=vc(i)+ux1(i) | ||
| 478 | veff(2,i)=vc(i)+ux2(i) | ||
| 479 | do 60 ispin=1,2 | ||
| 480 | veff(ispin,i)=(1.d0-fback)*vold(ispin,i)+fback*veff(ispin,i) | ||
| 481 | 60 vold(ispin,i)=veff(ispin,i) | ||
| 482 | c calculate the valence energy | ||
| 483 | do 5100 i=2,mesh | ||
| 484 | do 5110 j=1,mesh | ||
| 485 | apu(j)=0.d0 | ||
| 486 | if(i.le.j)apu(j)=(dval(1,j)+dval(2,j)+ddval(1,j)+ddval(2,j))* | ||
| 487 | j (r(j)**2/r(i)-r(j)) | ||
| 488 | 5110 continue | ||
| 489 | call simpsh(apu,vp) | ||
| 490 | 5100 vhv(i)=-vp*4.d0*pi+zv/r(i) | ||
| 491 | do 5130 i=1,mesh | ||
| 492 | x1=r(i)**2 | ||
| 493 | rr=db(1,i)+db(2,i) | ||
| 494 | spt=0.d0 | ||
| 495 | if(rr.gt.1.d-10)spt=(db(1,i)-db(2,i))/rr | ||
| 496 | rrv=dval(1,i)+dval(2,i)+ddval(1,i)+ddval(2,i) | ||
| 497 | spv=0.d0 | ||
| 498 | if(rrv.gt.1.d-10)spv=(dval(1,i)-dval(2,i)+ddval(1,i)-ddval(2,i)) | ||
| 499 | j /rrv | ||
| 500 | rrc=dcore(1,i)+dcore(2,i) | ||
| 501 | spc=0.d0 | ||
| 502 | if(rrc.gt.1.d-10)spc=(dcore(1,i)-dcore(2,i))/rrc | ||
| 503 | apu(i)=-0.5d0*x1*sf*rrv*vhv(i) | ||
| 504 | if (ixc.eq.2) then | ||
| 505 | c============================================================= | ||
| 506 | c gga | ||
| 507 | c calculate the gga exchange-correlation energy for core electrons | ||
| 508 | |||
| 509 | if (rrc.lt.1.d-100) then | ||
| 510 | excgac = 0.d0 | ||
| 511 | else | ||
| 512 | call ggaexc(r,dcore,i,1,n,donec,excgac) | ||
| 513 | endif | ||
| 514 | bpu(i)=x1*rr*excgga(i)*sf | ||
| 515 | cpu(i)=-x1*rrc*excgac*sf | ||
| 516 | fpu(i)=(dcore(1,i)+dcore(2,i))*excgga(i)*x1*sf | ||
| 517 | dpu(i)=(-(dval(1,i)+ddval(1,i))*uxcup(i) | ||
| 518 | j -(dval(2,i)+ddval(2,i))*uxcdn(i))*sf*x1 | ||
| 519 | c gga | ||
| 520 | c================================================================== | ||
| 521 | else | ||
| 522 | bpu(i)=x1*rr*exc(rr,spt,ixc)*sf | ||
| 523 | cpu(i)=-x1*rrc*exc(rrc,spc,ixc)*sf | ||
| 524 | fpu(i)=(dcore(1,i)+dcore(2,i))*exc(rr,spt,ixc)*x1*sf | ||
| 525 | dpu(i)=(-(dval(1,i)+ddval(1,i))*uxc(rr,spt,1,ixc) | ||
| 526 | j -(dval(2,i)+ddval(2,i))*uxc(rr,spt,2,ixc))*sf*x1 | ||
| 527 | endif | ||
| 528 | epu(i)=apu(i)+bpu(i)+cpu(i)+dpu(i)+fpu(i) | ||
| 529 | 5130 continue | ||
| 530 | c call simpsh(apu,ec) | ||
| 531 | c call simpsh(bpu,eext) | ||
| 532 | c call simpsh(fpu,eexx) | ||
| 533 | c call simpsh(cpu,eexc) | ||
| 534 | c call simpsh(dpu,eexv) | ||
| 535 | c etv=ebv+ec+eext+eexc+eexv | ||
| 536 | call simpsh(epu,etv) | ||
| 537 | etv = etv + ebv | ||
| 538 | write(66,5140)etv | ||
| 539 | 5140 format(' valence energy:',e15.7) | ||
| 540 | if(iter.ne.1 .and. iter.lt.itr) go to 100 | ||
| 541 | if(iout.lt.0)go to 100 | ||
| 542 | write(66,18) itt | ||
| 543 | do 75 i=2,n,ipr | ||
| 544 | dr=roo(i) | ||
| 545 | 75 write(66,1624) r(i),vc(i),ux1(i),ux2(i),veff(1,i),veff(2,i) | ||
| 546 | 1624 format(1x,f12.5,6e14.5) | ||
| 547 | goto 100 | ||
| 548 | 400 continue | ||
| 549 | c | ||
| 550 | c | ||
| 551 | c | ||
| 552 | do 1140 i=2,mesh | ||
| 553 | do 1130 j=1,mesh | ||
| 554 | apu(j)=0.d0 | ||
| 555 | if(i.le.j)apu(j)=(db(1,j)+db(2,j))*(r(j)**2/r(i)-r(j)) | ||
| 556 | 1130 continue | ||
| 557 | call simpsh(apu,vp) | ||
| 558 | 1140 vc(i)=-vp*sf | ||
| 559 | write(22,1645)itt,z,zion,jblock,nbl,c | ||
| 560 | write(44,1645)itt,z,zion,jblock,nbl,c | ||
| 561 | do 900 i=1,n | ||
| 562 | dd=db(1,i)+db(2,i) | ||
| 563 | dc=dcore(1,i)+dcore(2,i) | ||
| 564 | dddc = dd + dc | ||
| 565 | dv1=dval(1,i)+dval(2,i) | ||
| 566 | ddv1=ddval(1,i)+ddval(2,i) | ||
| 567 | vve = 0.5d00*(veff(1,i) + veff(2,i)) | ||
| 568 | write(44,*) r(i), vc(i), vve, dddc | ||
| 569 | c The line below writes total and core densities to atomdens.dat (J.H.) | ||
| 570 | write(77,906) r(i), 4*pi*dd*r(i)*r(i), 4*pi*dc*r(i)*r(i) | ||
| 571 | write(22,907)vc(i),veff(1,i),veff(2,i),dddc,r(i) | ||
| 572 | 900 continue | ||
| 573 | 907 format(6e15.7) | ||
| 574 | c900 write(22,906)vc(i),veff(1,i),veff(2,i),dd,dc | ||
| 575 | c900 write(22,906)vc(i),veff(1,i),veff(2,i),dd,dv1,ddv1 | ||
| 576 | 906 format(6e20.12) | ||
| 577 | write(6,*) '================================' | ||
| 578 | call flush(6) | ||
| 579 | c ieeer=ieee_flags('clear','exception','all',ieeeout) | ||
| 580 | close(6) | ||
| 581 | close(22) | ||
| 582 | close(33) | ||
| 583 | close(55) | ||
| 584 | close(66) | ||
| 585 | close(77) | ||
| 586 | stop | ||
| 587 | end | ||
diff --git a/src/labat/laplac.f b/src/labat/laplac.f new file mode 100644 index 0000000..9a7dfd9 --- /dev/null +++ b/src/labat/laplac.f | |||
| @@ -0,0 +1,41 @@ | |||
| 1 | subroutine laplac(r,gradup,graddn,i,imin,imax,done, | ||
| 2 | j lapl,laplup,lapldn) | ||
| 3 | c calculates laplace(density), i.e. (del^2)(density) | ||
| 4 | c spherical coordinates => (del^2)phi = 1/r^2*d/dr[r^2*d(phi)/dr] | ||
| 5 | c input r : radial coordinate (array) | ||
| 6 | c input gradup : grad(density), spin up (array) | ||
| 7 | c input graddn : grad(density), spin down (array) | ||
| 8 | c input i : counter, i.e. current position = r(i) | ||
| 9 | c input imin : min value of i | ||
| 10 | c input imax : max value of i | ||
| 11 | c in/output done : true if r^2*grad(density) is splined | ||
| 12 | c output lapl : laplace(density) | ||
| 13 | c output laplup,lapldn : laplace(density), spin up and down | ||
| 14 | implicit logical (a-z) | ||
| 15 | logical done | ||
| 16 | double precision r,gradup,graddn,lapl,laplup,lapldn,lapl2,temp | ||
| 17 | double precision rj2,r2,deriv | ||
| 18 | integer i,imin,imax,j | ||
| 19 | common/ggalap/temp,lapl2 | ||
| 20 | dimension r(561),gradup(561),graddn(561) | ||
| 21 | dimension lapl2(2,561),temp(2,561) | ||
| 22 | if (.not.done) then | ||
| 23 | do 10 j = imin,imax | ||
| 24 | rj2 = r(j)**2 | ||
| 25 | temp(1,j) = rj2*gradup(j) | ||
| 26 | temp(2,j) = rj2*graddn(j) | ||
| 27 | 10 continue | ||
| 28 | call spline(r,imin+1,imax,temp,lapl2) | ||
| 29 | done = .true. | ||
| 30 | endif | ||
| 31 | if (i.eq.imin) then | ||
| 32 | call laplac2(r,gradup,graddn,i+1,imin,imax,done,lapl,laplup, | ||
| 33 | j lapldn) | ||
| 34 | else | ||
| 35 | r2 = r(i)**2 | ||
| 36 | laplup = (deriv(r,temp,lapl2,1,i,imin,imax))/r2 | ||
| 37 | lapldn = (deriv(r,temp,lapl2,-1,i,imin,imax))/r2 | ||
| 38 | lapl = laplup + lapldn | ||
| 39 | endif | ||
| 40 | return | ||
| 41 | end | ||
diff --git a/src/labat/laplac2.f b/src/labat/laplac2.f new file mode 100644 index 0000000..f2cce8b --- /dev/null +++ b/src/labat/laplac2.f | |||
| @@ -0,0 +1,11 @@ | |||
| 1 | subroutine laplac2(r,gradup,graddn,i,imin,imax,done, | ||
| 2 | j lapl,laplup,lapldn) | ||
| 3 | implicit logical (a-z) | ||
| 4 | logical done | ||
| 5 | double precision r,gradup,graddn,lapl,laplup,lapldn | ||
| 6 | integer i,imin,imax | ||
| 7 | dimension r(561),gradup(561),graddn(561) | ||
| 8 | call laplac(r,gradup,graddn,i+1,imin,imax,done,lapl,laplup, | ||
| 9 | j lapldn) | ||
| 10 | return | ||
| 11 | end | ||
diff --git a/src/labat/ldaec.f b/src/labat/ldaec.f new file mode 100644 index 0000000..01e18ca --- /dev/null +++ b/src/labat/ldaec.f | |||
| @@ -0,0 +1,21 @@ | |||
| 1 | subroutine ldaec(rs,zet,ec) | ||
| 2 | c uniform-gas correlation of perdew and wang 1991 | ||
| 3 | c calculates the local correlation energy within the lda approx. | ||
| 4 | c input rs : seitz radius | ||
| 5 | c input zet : relative spin polarization | ||
| 6 | c output ec : correlation energy per electron | ||
| 7 | implicit double precision (a-h,o-z) | ||
| 8 | data gam,fzz/0.5198421d0,1.709921d0/ | ||
| 9 | data thrd4/1.333333333333d0/ | ||
| 10 | f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam | ||
| 11 | call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0, | ||
| 12 | 1 0.49294d0,1.00d0,rs,eu,eurs) | ||
| 13 | call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0, | ||
| 14 | 1 0.62517d0,1.00d0,rs,ep,eprs) | ||
| 15 | call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0, | ||
| 16 | 1 0.49671d0,1.00d0,rs,alfm,alfrsm) | ||
| 17 | c alfm is minus the spin stiffness alfc | ||
| 18 | z4 = zet**4 | ||
| 19 | ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz | ||
| 20 | return | ||
| 21 | end | ||
diff --git a/src/labat/ldauc.f b/src/labat/ldauc.f new file mode 100644 index 0000000..4285c9a --- /dev/null +++ b/src/labat/ldauc.f | |||
| @@ -0,0 +1,32 @@ | |||
| 1 | subroutine ldauc(rs,zet,ec,ecrs,eczet,vcup,vcdn) | ||
| 2 | c uniform-gas correlation of perdew and wang 1991 | ||
| 3 | c calculates the local correlation potential within the lda approx. | ||
| 4 | c input rs : seitz radius | ||
| 5 | c input zet : relative spin polarization | ||
| 6 | c output ec : correlation energy | ||
| 7 | c output ecrs : derivative of ec with respect to rs | ||
| 8 | c output eczet : derivative of ec with respect to zet | ||
| 9 | c output vcup, vcdn : up- and down-spin potentials | ||
| 10 | implicit double precision (a-h,o-z) | ||
| 11 | data gam,fzz/0.5198421d0,1.709921d0/ | ||
| 12 | data thrd,thrd4/0.333333333333d0,1.333333333333d0/ | ||
| 13 | f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam | ||
| 14 | call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0, | ||
| 15 | 1 0.49294d0,1.00d0,rs,eu,eurs) | ||
| 16 | call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0, | ||
| 17 | 1 0.62517d0,1.00d0,rs,ep,eprs) | ||
| 18 | call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0, | ||
| 19 | 1 0.49671d0,1.00d0,rs,alfm,alfrsm) | ||
| 20 | c alfm is minus the spin stiffness alfc | ||
| 21 | z4 = zet**4 | ||
| 22 | ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz | ||
| 23 | c energy done. now the potential: | ||
| 24 | ecrs = eurs*(1.d0-f*z4)+eprs*f*z4-alfrsm*f*(1.d0-z4)/fzz | ||
| 25 | fz = thrd4*((1.d0+zet)**thrd-(1.d0-zet)**thrd)/gam | ||
| 26 | eczet = 4.d0*(zet**3)*f*(ep-eu+alfm/fzz)+fz*(z4*ep-z4*eu | ||
| 27 | 1 -(1.d0-z4)*alfm/fzz) | ||
| 28 | comm = ec -rs*ecrs/3.d0-zet*eczet | ||
| 29 | vcup = comm + eczet | ||
| 30 | vcdn = comm - eczet | ||
| 31 | return | ||
| 32 | end | ||
diff --git a/src/labat/resten.f b/src/labat/resten.f new file mode 100644 index 0000000..8314dad --- /dev/null +++ b/src/labat/resten.f | |||
| @@ -0,0 +1,634 @@ | |||
| 1 | c ********************************************************************* | ||
| 2 | subroutine scheq(zz,en,lambda,nofl,kkk,mess,scf,thresh,iflag,npr | ||
| 3 | 1,de) | ||
| 4 | implicit double precision (a-h,o-z) | ||
| 5 | c subroutine scheq | ||
| 6 | c compute energy eigenvalue and wave function | ||
| 7 | c originally written by sherwood skillman | ||
| 8 | c rca laboratories, princeton, new jersey, spring 1961 | ||
| 9 | c modified by frank herman, summer 1961 | ||
| 10 | c further modified by richard kortum and paul kelly, lockheed | ||
| 11 | c research laboratories, palo alto, california, summer 1962 | ||
| 12 | c further modified by r.m. nieminen, otaniemi,spring 1978 | ||
| 13 | c and last but not least modified by m.p. winter 1979 | ||
| 14 | dimension qq(561),p(5),q(5),t(5),d(5) | ||
| 15 | common/sc/gr(561),r(561),snlo(561),nbl | ||
| 16 | common/pot/v(561) | ||
| 17 | imp=1 | ||
| 18 | nb1=nbl+1 | ||
| 19 | nmb=nb1/5 | ||
| 20 | if (de.lt.1.d-10)imp=0 | ||
| 21 | if(imp.eq.1)de=dmax1(de,-e/500.d0) | ||
| 22 | eg=0.d0 | ||
| 23 | z=zz | ||
| 24 | lam=lambda | ||
| 25 | nn=nofl | ||
| 26 | mesh=mess | ||
| 27 | c=scf | ||
| 28 | i0=0 | ||
| 29 | many = 150 | ||
| 30 | iflag=0 | ||
| 31 | 73 e=en | ||
| 32 | morev=0 | ||
| 33 | lessv=0 | ||
| 34 | emore=0.0d0 | ||
| 35 | eless=0.0d0 | ||
| 36 | more=0 | ||
| 37 | less=0 | ||
| 38 | mp=0 | ||
| 39 | nprint=0 | ||
| 40 | lamm=lam-1 | ||
| 41 | lamp=lam+1 | ||
| 42 | xlp=lamp | ||
| 43 | ndcr=nn-lamp | ||
| 44 | b=lam*lamp | ||
| 45 | oc=r(2) | ||
| 46 | h=oc | ||
| 47 | hsq=h*h | ||
| 48 | b3=(v(3)-v(2))/h-z/hsq | ||
| 49 | y=h+h | ||
| 50 | flps=4*lam+6 | ||
| 51 | slpt=6*lam+12 | ||
| 52 | elpt=8*lam+20 | ||
| 53 | a1=-z/xlp | ||
| 54 | ysq=y*y | ||
| 55 | b1=-z-z | ||
| 56 | ab1=a1*b1 | ||
| 57 | ab3=a1*b3 | ||
| 58 | c raise h and y to lam+1 | ||
| 59 | htl=h | ||
| 60 | ytl=y | ||
| 61 | if(lam)77,1102,1100 | ||
| 62 | 1100 do 1101 i=1,lam | ||
| 63 | htl=htl*h | ||
| 64 | 1101 ytl=ytl*y | ||
| 65 | 1102 h1=hsq | ||
| 66 | bohs=b/hsq | ||
| 67 | boh=b1/h | ||
| 68 | bth=b3*h | ||
| 69 | bq3=bohs+boh+bth | ||
| 70 | bq4=bohs/4.d0+boh/2.d0+bth+bth | ||
| 71 | epl=8+lam | ||
| 72 | fpl=5+lam | ||
| 73 | xifc=c*.21701389d-4 | ||
| 74 | c start outward integration | ||
| 75 | 10 nprint=nprint+1 | ||
| 76 | eps =e-eg | ||
| 77 | eg =e | ||
| 78 | if(many-nprint) 900,75,75 | ||
| 79 | 900 if(mp.eq.2)go to 300 | ||
| 80 | write (6,901)nn,lam ,z | ||
| 81 | call flush(6) | ||
| 82 | 901 format (21h no convergence on,i4,i1,f4.0) | ||
| 83 | iflag=1 | ||
| 84 | en=0.d0 | ||
| 85 | npr=nprint | ||
| 86 | return | ||
| 87 | 77 nstop=7 | ||
| 88 | 777 write(66,770) nstop | ||
| 89 | 770 format(' error in scheq',i6) | ||
| 90 | en=0.d0 | ||
| 91 | iflag=1 | ||
| 92 | npr=nprint | ||
| 93 | return | ||
| 94 | 75 do 11 i=1,mesh | ||
| 95 | 11 snlo(i)=0.0d0 | ||
| 96 | if(nprint-1) 77,500,529 | ||
| 97 | 500 continue | ||
| 98 | do 502 i= 4,mesh | ||
| 99 | qq(i) = v(i)+b/(r(i)*r(i))-e | ||
| 100 | 502 continue | ||
| 101 | 516 m= mesh | ||
| 102 | do 520 i=4,mesh | ||
| 103 | if(qq(m)) 519,520,520 | ||
| 104 | 519 ik=m+1 | ||
| 105 | go to 525 | ||
| 106 | 520 m=m-1 | ||
| 107 | write(66,562)lam,qq(m+1),e | ||
| 108 | 562 format(/' l: ',i5,' q: ',g15.6,' e: ',g15.6/) | ||
| 109 | 521 nstop =521 | ||
| 110 | c q is everywhere positive | ||
| 111 | go to 777 | ||
| 112 | 525 if(mesh-ik) 526,526,535 | ||
| 113 | 526 eps = qq(mesh-nbl) | ||
| 114 | e = e+eps | ||
| 115 | 529 continue | ||
| 116 | do 530 i=4,mesh | ||
| 117 | 530 qq(i) = qq(i)-eps | ||
| 118 | go to 516 | ||
| 119 | 535 continue | ||
| 120 | 14 ncross=0 | ||
| 121 | sig=1.0d0 | ||
| 122 | h=oc | ||
| 123 | y=h+h | ||
| 124 | c b= lam*(lam+1) | ||
| 125 | c b1= -2.d0*z | ||
| 126 | b2=3.0d0*z/h-e+2.0d0*v(2)-v(3) | ||
| 127 | c b3=(v(3)-v(2))/h -z/hsq | ||
| 128 | c a1= -z/(lam+1) | ||
| 129 | a2=(ab1+b2)/flps | ||
| 130 | c a2=(a1*b1+b2)/(4*lam+6) | ||
| 131 | a3=(a2*b1+a1*b2+b3)/slpt | ||
| 132 | c a3=(a2*b1+a1*b2+b3)/(6*lam+12) | ||
| 133 | a4=(a3*b1+a2*b2+ab3)/elpt | ||
| 134 | c a4=(a3*b1+a2*b2+a1*b3)/(8*lam+20) | ||
| 135 | p(3)=(1.0d0+h*(a1+h*(a2+h*(a3+h*a4))))*htl | ||
| 136 | c p(3)=(1.0d0+a1*h+a2*h**2+a3*h**3+a4*h**4)*h**(xl+1.0d0) | ||
| 137 | p(4)=(1.0d0+y*(a1+y*(a2+y*(a3+y*a4))))*ytl | ||
| 138 | c p(4)=(1.0d0+a1*y+a2*y**2+a3*y**3+a4*y**4)*y**(xl+1.0d0) | ||
| 139 | q(3)=bq3+b2 | ||
| 140 | c q(3)=(b+b1*h+b2*h**2+b3*h**3)/h**2 | ||
| 141 | q(4)=bq4+b2 | ||
| 142 | c q(4)=(b+b1*y+b2*y**2+b3*y**3)/y**2 | ||
| 143 | snlo(2)=p(3) | ||
| 144 | snlo(3)=p(4) | ||
| 145 | i=3 | ||
| 146 | dx=oc | ||
| 147 | h1=h**2 | ||
| 148 | h2=h1/12.0d0 | ||
| 149 | t(3)=p(3)*(1.0d0-h2*q(3)) | ||
| 150 | t(4)=p(4)*(1.0d0-h2*q(4)) | ||
| 151 | d(4)=t(4)-t(3) | ||
| 152 | ncount=3 | ||
| 153 | nint=2 | ||
| 154 | 15 i=i+1 | ||
| 155 | c if end of mesh is reached, modify trial eigenvalue | ||
| 156 | if(i-mesh) 16,3,3 | ||
| 157 | 3 if(ndcr-ncross) 32,33,33 | ||
| 158 | c return to begininning of outward integration if necessary | ||
| 159 | 16 q(5) =qq(i) | ||
| 160 | if(ik-i) 29,29,21 | ||
| 161 | 21 d(5)=d(4)+h1*q(4)*p(4) | ||
| 162 | t(5)=d(5)+t(4) | ||
| 163 | if(1.0d0-abs (h2*q(5))) 3,3,501 | ||
| 164 | 501 p(5)=t(5)/(1.0d0-h2*q(5)) | ||
| 165 | snlo(i) = p(5) | ||
| 166 | if(sig) 211,77,212 | ||
| 167 | 211 if(p(5)) 23,23,22 | ||
| 168 | 212 if(p(5)) 22,23,23 | ||
| 169 | 22 ncross=ncross+1 | ||
| 170 | c count changes in sign | ||
| 171 | sig=-sig | ||
| 172 | 23 ncount=ncount+1 | ||
| 173 | if(7-ncount)77,24,25 | ||
| 174 | 24 ncount=2 | ||
| 175 | 25 nint=nint+1 | ||
| 176 | if(nbl-nint)77,26,27 | ||
| 177 | 26 dx=dx+dx | ||
| 178 | h=dx | ||
| 179 | h1=h**2 | ||
| 180 | h2=h1/12.0d0 | ||
| 181 | nint=0 | ||
| 182 | t(5)=p(5)*(1.0d0-h2*q(5)) | ||
| 183 | t(3)=p(3)*(1.0d0-h2*q(3)) | ||
| 184 | d(5)=t(5)-t(3) | ||
| 185 | 27 do 28 k=1,4 | ||
| 186 | p(k)=p(k+1) | ||
| 187 | t(k)=t(k+1) | ||
| 188 | d(k)=d(k+1) | ||
| 189 | 28 q(k)=q(k+1) | ||
| 190 | go to 15 | ||
| 191 | 29 if(ncount-2)77,30,21 | ||
| 192 | 30 if(nint-4)21,21,31 | ||
| 193 | c matching radius has been reached going out | ||
| 194 | c if ndcr not equal to ncross,modify trial eigenvalue | ||
| 195 | 31 eigen=e | ||
| 196 | if(ndcr-ncross) 32,35,33 | ||
| 197 | 32 more=1 | ||
| 198 | mp=0 | ||
| 199 | c too many crossings, increase absf(e) | ||
| 200 | morev=morev+1 | ||
| 201 | if(morev-1) 50,53,52 | ||
| 202 | 50 nstop=50 | ||
| 203 | go to 777 | ||
| 204 | 52 if(e -emore) 53,54,54 | ||
| 205 | 53 emore=e | ||
| 206 | 54 if (less) 55,56,64 | ||
| 207 | 55 nstop=55 | ||
| 208 | go to 777 | ||
| 209 | 56 e=1.25d0*eg | ||
| 210 | go to 10 | ||
| 211 | 33 less=1 | ||
| 212 | mp=0 | ||
| 213 | c too few crossings, decrease abs (e) | ||
| 214 | lessv=lessv+1 | ||
| 215 | if(lessv-1) 57,60,59 | ||
| 216 | 57 nstop=57 | ||
| 217 | go to 777 | ||
| 218 | 59 if(eless- e) 60,61,61 | ||
| 219 | 60 eless=e | ||
| 220 | 61 if(more) 62,63,64 | ||
| 221 | 62 nstop=62 | ||
| 222 | go to 777 | ||
| 223 | 63 e=0.75d0*eg | ||
| 224 | go to 10 | ||
| 225 | 64 e=0.5d0*(emore+eless) | ||
| 226 | go to 10 | ||
| 227 | 35 if(abs (snlo(i-1))-abs (snlo(i-2))) 351,354,354 | ||
| 228 | c check to see that wave is in the damped region (absolute value | ||
| 229 | c decreasing and signs alike) | ||
| 230 | 351 if (p(5)) 352,21 ,353 | ||
| 231 | 352 if(snlo(i-2)) 401,21,21 | ||
| 232 | 353 if(snlo(i-2)) 21,21,401 | ||
| 233 | 354 if(1.0d+25 -abs (p(5)))33,33,21 | ||
| 234 | c large absolute value of p in what should be the damped region | ||
| 235 | c indicates too few peaks, decrease absf(e) | ||
| 236 | c now ndcr = ncross and matching radius lies in damped region | ||
| 237 | 401 imatch=i-2 | ||
| 238 | xmatch=r(i-2) | ||
| 239 | ppout=(t(4)-t(2)-0.5d0*(p(4)-p(2)))/h | ||
| 240 | s2=ppout/p(3) | ||
| 241 | c integration is by 8 applications of newton-cotes closed | ||
| 242 | c quadrature for five intervals on each block | ||
| 243 | c xifc =(5*h(block 1)/288)/2 ,h(1) =0.0025*scale factor | ||
| 244 | sum1=0.0d0 | ||
| 245 | xif=xifc | ||
| 246 | i=1 | ||
| 247 | value=0.0d0 | ||
| 248 | 36 mm=nmb | ||
| 249 | sum2=0.0d0 | ||
| 250 | xif=xif+xif | ||
| 251 | 37 y=value | ||
| 252 | value=snlo(i+5)**2 | ||
| 253 | sum2=sum2+19.d0*(value+y)+75.d0*(snlo(i+4)**2+snlo(i+1)**2) | ||
| 254 | 1 +50.0d0*(snlo(i+2)**2+snlo(i+3)**2) | ||
| 255 | i=i+5 | ||
| 256 | if (imatch-i) 77,39,371 | ||
| 257 | 371 mm=mm-1 | ||
| 258 | if(mm)77,38,37 | ||
| 259 | 38 sum1=sum2*xif+sum1 | ||
| 260 | go to 36 | ||
| 261 | 39 sum1= sum1+sum2*xif | ||
| 262 | 40 s1=sum1/p(3)**2 | ||
| 263 | pmatch=p(3) | ||
| 264 | if(nn-1)77,41,42 | ||
| 265 | 41 xinw=epl* xmatch | ||
| 266 | c for n =1, start inward integration at(8+lam)*xmatch or x max | ||
| 267 | go to 421 | ||
| 268 | 42 xinw=fpl*xmatch | ||
| 269 | c for n not=1, start at (5+lam)*xmatch or x max (end of mesh) | ||
| 270 | 421 do 44 i= nb1,mesh,nbl | ||
| 271 | if(xinw-r(i)) 43,43,44 | ||
| 272 | 43 kkk =i | ||
| 273 | go to 45 | ||
| 274 | 44 continue | ||
| 275 | kkk =mesh | ||
| 276 | 45 i =kkk | ||
| 277 | dx =r(i-1)-r(i) | ||
| 278 | h =dx | ||
| 279 | xif=0.17361111d-1*dx | ||
| 280 | hsq=h*h | ||
| 281 | hsq12=hsq/12.0d0 | ||
| 282 | q(3)= qq(i) | ||
| 283 | p(3)= exp (-r(i)*sqrt (q(3))) | ||
| 284 | 402 sum3=p(3)/q(3) | ||
| 285 | i=i-1 | ||
| 286 | q(4) =qq(i) | ||
| 287 | 404 p(4)=exp (-r(i)*sqrt (q(4))) | ||
| 288 | if (abs (p(4))-1.0d-35) 4041,4041,405 | ||
| 289 | 4041 kkk=kkk -nbl | ||
| 290 | if(kkk -imatch) 4042,4042,45 | ||
| 291 | 4042 write (5,4043)z ,nn,lam,kkk | ||
| 292 | 4043 format (6hoat z=,f6.0,6h nl =,i3,i1,7h kkk =,i5,22h is less tha | ||
| 293 | 1n imatch =,i5,44h inward integration will be tried at kkk+nbl) | ||
| 294 | kkk =kkk +nbl | ||
| 295 | p(4) = 1.5d-35 | ||
| 296 | p(3) = 1.0d-35 | ||
| 297 | 405 if(pmatch)102,77,103 | ||
| 298 | 102 p(3)=-p(3) | ||
| 299 | p(4)=-p(4) | ||
| 300 | 103 snlo(i+1)=p(3) | ||
| 301 | snlo(i)=p(4) | ||
| 302 | t(3)=p(3)*(1.0d0-hsq12 *q(3)) | ||
| 303 | t(4)=p(4)*(1.0d0-hsq12*q(4)) | ||
| 304 | d(4)=t(4)-t(3) | ||
| 305 | 104 do 106 m=2,nbl | ||
| 306 | i=i-1 | ||
| 307 | q(5) =qq(i) | ||
| 308 | d(5)=hsq*q(4)*p(4)+d(4) | ||
| 309 | t(5)=d(5)+t(4) | ||
| 310 | p(5)=t(5)/(1.0d0-hsq12*q(5)) | ||
| 311 | if(i-imatch+1)77,200,105 | ||
| 312 | 105 snlo(i)=p(5) | ||
| 313 | do 106 k=1,4 | ||
| 314 | p(k)=p(k+1) | ||
| 315 | t(k)=t(k+1) | ||
| 316 | d(k)=d(k+1) | ||
| 317 | 106 q(k)=q(k+1) | ||
| 318 | q(5) =qq(i-2) | ||
| 319 | d(5)=hsq*q(4)*p(4)+d(4) | ||
| 320 | t(5)=d(5)+t(4) | ||
| 321 | p(5)=t(5)/(1.0d0-hsq12*q(5)) | ||
| 322 | p(5)=1.09375d0*p(4)+0.2734375d0*p(5)-0.546875d0*p(3)+0.21875d0* | ||
| 323 | 1 p(2)-0.0390625d0*p(1) | ||
| 324 | i=i-1 | ||
| 325 | dx=dx/2.0d0 | ||
| 326 | q(5) =qq(i) | ||
| 327 | h=dx | ||
| 328 | hsq=h*h | ||
| 329 | hsq12=hsq/12.0d0 | ||
| 330 | t(5)=p(5)*(1.0d0-hsq12*q(5)) | ||
| 331 | t(4)=p(4)*(1.0d0-hsq12*q(4)) | ||
| 332 | d(5)=t(5)-t(4) | ||
| 333 | snlo(i)=p(5) | ||
| 334 | do 107 l=1,4 | ||
| 335 | p(l)=p(l+1) | ||
| 336 | t(l)=t(l+1) | ||
| 337 | d(l)=d(l+1) | ||
| 338 | 107 q(l)=q(l+1) | ||
| 339 | go to 104 | ||
| 340 | c matching radius has been reached coming in | ||
| 341 | 200 k=kkk | ||
| 342 | value=snlo(k)**2 | ||
| 343 | go to 202 | ||
| 344 | 2001 continue | ||
| 345 | 201 sum3=sum3+xif*sum4 | ||
| 346 | xif =xif*0.5d0 | ||
| 347 | 202 mm=nmb | ||
| 348 | sum4 =0.0d0 | ||
| 349 | 203 y=value | ||
| 350 | value=snlo(k-5)**2 | ||
| 351 | sum4=sum4+19.d0*(value+y)+75.d0*(snlo(k-1)**2+snlo(k-4)**2) | ||
| 352 | 1+50.0d0*(snlo(k-2)**2+snlo(k-3)**2) | ||
| 353 | k=k-5 | ||
| 354 | if(k-imatch) 77,2031,2030 | ||
| 355 | 2030 mm=mm-1 | ||
| 356 | if(mm) 77,2001,203 | ||
| 357 | 2031 sum3=sum3+xif*sum4 | ||
| 358 | 204 s3=sum3/p(4)**2 | ||
| 359 | ppin=(t(5)-t(3)-0.5d0*(p(5)-p(3)))/h | ||
| 360 | s4=ppin/p(4) | ||
| 361 | fe=s4-s2 | ||
| 362 | if(abs(fe).lt.1.d-08)go to 300 | ||
| 363 | c write(66,4711)mp,nprint,e,fe | ||
| 364 | ml=more*less | ||
| 365 | 4711 format(' mp',i2,' iter: ',i4,' e: ',e12.6,' fe: ',e12.6) | ||
| 366 | if(mp.eq.2)go to 9120 | ||
| 367 | if(mp.eq.1)go to 9100 | ||
| 368 | mp=1 | ||
| 369 | if(imp.eq.0)de=-e/10.d0 | ||
| 370 | de=dmin1(de,-e/10.d0) | ||
| 371 | if(i0.gt.0)de=de/5**i0 | ||
| 372 | i0=i0+1 | ||
| 373 | if(ml.gt.0)de=abs(emore-eless)/10.d0 | ||
| 374 | if(e.gt.-1.d-35)de=1.d-7 | ||
| 375 | eold=e | ||
| 376 | feold=fe | ||
| 377 | if(fe.gt.0)e=e-de | ||
| 378 | if(fe.lt.0)e=e+de | ||
| 379 | go to 10 | ||
| 380 | 9100 if(fe*feold.lt.0)go to 9110 | ||
| 381 | if(fe.gt.0.d0.and.imp.eq.0) de=-e/10.d0 | ||
| 382 | if(i0.gt.1.and.ml.gt.0)de=abs(emore-eless)/10.d0 | ||
| 383 | eold=e | ||
| 384 | feold=fe | ||
| 385 | 9101 if(fe.lt.0d0)e=e+de | ||
| 386 | if(fe.gt.0d0)e=e-de | ||
| 387 | go to 10 | ||
| 388 | 9110 continue | ||
| 389 | 9111 mp=2 | ||
| 390 | fe1=feold | ||
| 391 | fe2=fe | ||
| 392 | e1=eold | ||
| 393 | e2=e | ||
| 394 | eold=e | ||
| 395 | go to 9130 | ||
| 396 | 9120 if(fe1*fe.lt.0d0)e2=e | ||
| 397 | if(fe1*fe.lt.0d0)fe2=fe | ||
| 398 | if(fe2*fe.lt.0d0)e1=e | ||
| 399 | if(fe2*fe.lt.0d0)fe1=fe | ||
| 400 | eold=e | ||
| 401 | 6174 format(' e1: ',e12.6,' fe1: ',e12.6,' e2: ',e12.6, | ||
| 402 | j' fe2: ',e12.6) | ||
| 403 | 9130 e=(e1*fe2-e2*fe1)/(fe2-fe1) | ||
| 404 | if(abs((e2-e1)/e).lt.thresh)go to 300 | ||
| 405 | if(abs((e-eold)/e).lt.1d-06)go to 300 | ||
| 406 | go to 10 | ||
| 407 | 300 pop=pmatch/p(4) | ||
| 408 | do 302 j=imatch,kkk | ||
| 409 | 302 snlo(j)=snlo(j)*pop | ||
| 410 | sum1=0.0d0 | ||
| 411 | j=1 | ||
| 412 | xif=xifc | ||
| 413 | value=0.0d0 | ||
| 414 | 303 mm=nmb | ||
| 415 | xif=xif+xif | ||
| 416 | sum2=0.0d0 | ||
| 417 | 304 y=value | ||
| 418 | value=snlo(j+5)**2 | ||
| 419 | sum2=sum2+19.d0*(value+y)+75.d0*(snlo(j+4)**2+snlo(j+1)**2) | ||
| 420 | 1+50.d0*(snlo(j+2)**2+snlo(j+3)**2) | ||
| 421 | j=j+5 | ||
| 422 | mm=mm-1 | ||
| 423 | if(mm)77,305,304 | ||
| 424 | 305 sum1=sum1+xif*sum2 | ||
| 425 | if(kkk-j)77,307,303 | ||
| 426 | 307 c1=sqrt (sum1) | ||
| 427 | if(snlo(3))308,77,310 | ||
| 428 | 308 c1=-c1 | ||
| 429 | c | ||
| 430 | c include tail | ||
| 431 | c | ||
| 432 | 310 tail=snlo(mesh)**2/(2.d0*sqrt(abs(e))) | ||
| 433 | c1=c1+tail | ||
| 434 | do 311 i=1,kkk | ||
| 435 | 311 snlo(i)=snlo(i)/c1 | ||
| 436 | en=e | ||
| 437 | if(abs(en).lt.1.d-6) iflag=1 | ||
| 438 | npr=nprint | ||
| 439 | return | ||
| 440 | end | ||
| 441 | c ********************************************************************** | ||
| 442 | subroutine simpsh(ff,s) | ||
| 443 | implicit double precision (a-h,o-z) | ||
| 444 | c integrates the matrix ff on the herman-skillman mesh | ||
| 445 | common/mess/wj(301),dx,nblock,jblock | ||
| 446 | common/sc/gr(561),r(561),snlo(561),nbl | ||
| 447 | dimension ff(561) | ||
| 448 | nb1=nbl+1 | ||
| 449 | s=0.d0 | ||
| 450 | deltax=dx | ||
| 451 | do 10 j=1,jblock | ||
| 452 | do 11 jk=1,nb1 | ||
| 453 | i=(j-1)*nbl+jk | ||
| 454 | 11 s=s+ff(i)*wj(jk)*deltax | ||
| 455 | 10 deltax=2.d0*deltax | ||
| 456 | return | ||
| 457 | end | ||
| 458 | c ********************************************************************** | ||
| 459 | subroutine scrhs(roo,u,z,q,n) | ||
| 460 | implicit double precision (a-h,o-z) | ||
| 461 | c evaluates the screened poisson integral | ||
| 462 | c in the herman-skillman mesh | ||
| 463 | dimension roo(561),u(561),ss(561),apu(561) | ||
| 464 | common/sc/gr(561),r(561),snlo(561),nbl | ||
| 465 | pi=4.d0*atan(1.d0) | ||
| 466 | c=4.d0*pi | ||
| 467 | do 11 i=1,n | ||
| 468 | 11 ss(i)=-c*roo(i)*r(i)-q**2*u(i) | ||
| 469 | do 20 i=1,n | ||
| 470 | do 30 j=1,n | ||
| 471 | aa=gr(i)/gr(j) | ||
| 472 | if(j.gt.i) aa=1.d0/aa | ||
| 473 | ab=gr(i)*gr(j) | ||
| 474 | 30 apu(j)=(aa-ab)*ss(j) | ||
| 475 | call simpsh(apu,s) | ||
| 476 | 20 u(i)=-s/(2.d0*q)-z*gr(i) | ||
| 477 | return | ||
| 478 | end | ||
| 479 | c ********************************************************************** | ||
| 480 | function exc(r,s,ixc) | ||
| 481 | implicit double precision (a-h,o-z) | ||
| 482 | c ceperley alder perdew zunger | ||
| 483 | c or von barth hedin | ||
| 484 | data gp,bp1,bp2,gf,bf1,bf2/-.1423d0,1.0529d0,.3334d0,-.0843d0, | ||
| 485 | j1.3981d0,.2611d0/ | ||
| 486 | data ap,bp,cp,dp,af,bf,cf,df/.0311d0,-.048d0,.002d0,-.0116d0, | ||
| 487 | j.01555d0,-.0269d0,.0007d0,-.0048d0/ | ||
| 488 | if(r.lt.1.d-25)go to 100 | ||
| 489 | pi=4.d0*atan(1.d0) | ||
| 490 | if(s.gt.0.99999999d0)s=0.99999999d0 | ||
| 491 | if(s.lt.-0.99999999d0)s=-0.99999999d0 | ||
| 492 | sinv=(4.d0*pi*r/3.d0)**(1.d0/3.d0) | ||
| 493 | rs=1.d0/sinv | ||
| 494 | if(ixc.eq.1)go to 200 | ||
| 495 | if(rs.lt.1.d0)go to 10 | ||
| 496 | srs=sqrt(rs) | ||
| 497 | excp=gp/(1.d0+bp1*srs+bp2*rs) | ||
| 498 | excf=gf/(1.d0+bf1*srs+bf2*rs) | ||
| 499 | go to 20 | ||
| 500 | 10 aa=log(rs) | ||
| 501 | excp=ap*aa+bp+cp*rs*aa+dp*rs | ||
| 502 | excf=af*aa+bf+cf*rs*aa+df*rs | ||
| 503 | 20 f=((1.d0+s)**(4.d0/3.d0)+(1.d0-s)**(4.d0/3.d0)-2.d0)/ | ||
| 504 | 1 (2.d0**(4.d0/3.d0)-2.d0) | ||
| 505 | excf=excf-.5772521d0/rs | ||
| 506 | excp=excp-.4581653d0/rs | ||
| 507 | exc=excp+f*(excf-excp) | ||
| 508 | return | ||
| 509 | 100 exc=0.d0 | ||
| 510 | return | ||
| 511 | 200 x=s/2.d0+0.5d0 | ||
| 512 | d43=4.d0/3.d0 | ||
| 513 | rsf=rs/75.d0 | ||
| 514 | rsf2=rsf*rsf | ||
| 515 | rsf3=rsf2*rsf | ||
| 516 | rsp=rs/30.d0 | ||
| 517 | rsp2=rsp*rsp | ||
| 518 | rsp3=rsp2*rsp | ||
| 519 | fcf=(1.d0+rsf3)*log(1.d0+1.d0/rsf)+0.5d0*rsf-rsf2-1.d0/3.d0 | ||
| 520 | fcp=(1.d0+rsp3)*log(1.d0+1.d0/rsp)+0.5d0*rsp-rsp2-1.d0/3.d0 | ||
| 521 | epscp=-.0504d0*fcp | ||
| 522 | epscf=-.0254d0*fcf | ||
| 523 | epsxp=-.91633059d0/rs | ||
| 524 | cny=5.1297628d0*(epscf-epscp) | ||
| 525 | aa=.5d0**(1.d0/3.d0) | ||
| 526 | if(x.lt..000001d0) x=.000001d0 | ||
| 527 | if(x.gt..999999d0) x=.999999d0 | ||
| 528 | fx=(x**d43+(1.d0-x)**d43-aa)/(1.d0-aa) | ||
| 529 | exc=epsxp+epscp+fx*(cny+4.d0/3.d0*epsxp)/5.1297628d0 | ||
| 530 | exc=exc/2.d0 | ||
| 531 | return | ||
| 532 | end | ||
| 533 | c ********************************************************************** | ||
| 534 | function uxc(r,s,ispin,ixc) | ||
| 535 | implicit double precision (a-h,o-z) | ||
| 536 | c ceperley alder perdew zunger | ||
| 537 | data gp,bp1,bp2,gf,bf1,bf2/-.1423d0,1.0529d0,.3334d0,-.0843d0, | ||
| 538 | j1.3981d0,.2611d0/ | ||
| 539 | data ap,bp,cp,dp,af,bf,cf,df/.0311d0,-.048d0,.002d0,-.0116d0, | ||
| 540 | j.01555d0,-.0269d0,.0007d0,-.0048d0/ | ||
| 541 | if(r.lt.1.d-35)go to 100 | ||
| 542 | pi=4.d0*atan(1.d0) | ||
| 543 | sinv=(4.d0*pi*r/3.d0)**(1.d0/3.d0) | ||
| 544 | rs=1.d0/sinv | ||
| 545 | if(ixc.eq.1)go to 200 | ||
| 546 | if(rs.lt.1.d0)go to 10 | ||
| 547 | srs=sqrt(rs) | ||
| 548 | excp=gp/(1.d0+bp1*srs+bp2*rs) | ||
| 549 | excf=gf/(1.d0+bf1*srs+bf2*rs) | ||
| 550 | uxcp=excp*(1.d0+7.d0/6.d0*bp1*srs+4.d0/3.d0*bp2*rs) | ||
| 551 | j/(1.d0+bp1*srs+bp2*rs) | ||
| 552 | uxcf=excf*(1.d0+7.d0/6.d0*bf1*srs+4.d0/3.d0*bf2*rs) | ||
| 553 | j/(1.d0+bf1*srs+bf2*rs) | ||
| 554 | go to 20 | ||
| 555 | 10 aa=log(rs) | ||
| 556 | excp=ap*aa+bp+cp*rs*aa+dp*rs | ||
| 557 | excf=af*aa+bf+cf*rs*aa+df*rs | ||
| 558 | uxcp=ap*aa+(bp-ap/3.d0)+2.d0/3.d0*cp*rs*aa+(2.d0*dp-cp)*rs/3.d0 | ||
| 559 | uxcf=af*aa+(bf-af/3.d0)+2.d0/3.d0*cf*rs*aa+(2.d0*df-cf)*rs/3.d0 | ||
| 560 | 20 f=((1.d0+s)**(4.d0/3.d0)+(1.d0-s)**(4.d0/3.d0)-2.d0)/ | ||
| 561 | j (2.d0**(4.d0/3.d0)-2.d0) | ||
| 562 | ddf=4.d0/3.d0*((1.d0+s)**(1.d0/3.d0)-(1.d0-s)**(1.d0/3.d0)) | ||
| 563 | j /(2.d0**(4.d0/3.d0)-2.d0) | ||
| 564 | uxc=uxcp+f*(uxcf-uxcp)+(excf-excp)*(3.d0-2.d0*ispin-s)*ddf | ||
| 565 | j -.6108871d0/rs*(1.d0+(3.d0-2.d0*ispin)*s)**(1.d0/3.d0) | ||
| 566 | return | ||
| 567 | 100 uxc=0.d0 | ||
| 568 | return | ||
| 569 | 200 x=s/2.d0+0.5d0 | ||
| 570 | d43=4.d0/3.d0 | ||
| 571 | xx=0.5d0-s/2.d0 | ||
| 572 | rsf=rs/75.d0 | ||
| 573 | rsf2=rsf*rsf | ||
| 574 | rsf3=rsf2*rsf | ||
| 575 | rsp=rs/30.d0 | ||
| 576 | rsp2=rsp*rsp | ||
| 577 | rsp3=rsp2*rsp | ||
| 578 | fcf=(1.d0+rsf3)*log(1.d0+1.d0/rsf)+0.5d0*rsf-rsf2-1.d0/3.d0 | ||
| 579 | fcp=(1.d0+rsp3)*log(1.d0+1.d0/rsp)+0.5d0*rsp-rsp2-1.d0/3.d0 | ||
| 580 | epscp=-.0504d0*fcp | ||
| 581 | epscf=-.0254d0*fcf | ||
| 582 | epsxp=-.91633059d0/rs | ||
| 583 | cny=5.1297628d0*(epscf-epscp) | ||
| 584 | aa=.5d0**(1.d0/3.d0) | ||
| 585 | if(x.lt..000001d0) x=.000001d0 | ||
| 586 | if(xx.lt..000001d0) xx=.000001d0 | ||
| 587 | if(x.gt..999999d0) x=.999999d0 | ||
| 588 | if(xx.gt..999999d0) xx=.999999d0 | ||
| 589 | ars=-1.22177412d0/rs+cny | ||
| 590 | brs=-0.0504d0*log(1.d0+30.d0/rs)-cny | ||
| 591 | trx1=(2.d0*x)**(1.d0/3.d0) | ||
| 592 | trx2=(2.d0*xx)**(1.d0/3.d0) | ||
| 593 | if(ispin.eq.1)vxc=ars*trx1+brs | ||
| 594 | if(ispin.eq.2)vxc=ars*trx2+brs | ||
| 595 | uxc=vxc/2.d0 | ||
| 596 | return | ||
| 597 | end | ||
| 598 | c ************************************************************ | ||
| 599 | subroutine schrhs(v,k,l,ukl) | ||
| 600 | implicit double precision (a-h,o-z) | ||
| 601 | c integrates the radial schrodinger equation | ||
| 602 | c on the herman-skillman mesh | ||
| 603 | double precision k | ||
| 604 | dimension v(561),ukl(561),y(561) | ||
| 605 | common/mess/wj(301),dx,nblock,jblock | ||
| 606 | common/sc/gr(561),r(561),snlo(561),nbl | ||
| 607 | sd(i)=(2.d0*v(i)-k**2+l*(l+1)/r(i)**2)*ukl(i) | ||
| 608 | sdd(i)=(2.d0*v(i)-k**2+l*(l+1)/r(i)**2)*y(i) | ||
| 609 | c initial values have been stored at ukl(1)...ukl(4) | ||
| 610 | nb1=nbl+1 | ||
| 611 | hh=dx | ||
| 612 | do 10 i=5,nb1 | ||
| 613 | ukl(i)=ukl(i-1)+ukl(i-3)-ukl(i-4) | ||
| 614 | 1+hh**2/4.d0*(5.d0*sd(i-1)+2.d0*sd(i-2)+5.d0*sd(i-3)) | ||
| 615 | 10 ukl(i)=2.d0*ukl(i-1)-ukl(i-2)+ | ||
| 616 | 1hh**2/12.d0*(sd(i)+10.d0*sd(i-1)+sd(i-2)) | ||
| 617 | c set initial values for the next block | ||
| 618 | do 20 j=2,jblock | ||
| 619 | hh=2.d0*hh | ||
| 620 | jj=(j-1)*nbl | ||
| 621 | y(jj+1)=ukl(jj+1) | ||
| 622 | y(jj)=ukl(jj-1) | ||
| 623 | y(jj-1)=ukl(jj-3) | ||
| 624 | y(jj-2)=ukl(jj-5) | ||
| 625 | do 30 jk=2,nb1 | ||
| 626 | i=jj+jk | ||
| 627 | y(i)=y(i-1)+y(i-3)-y(i-4)+ | ||
| 628 | 1hh**2/4.d0*(5.d0*sdd(i-1)+2.d0*sdd(i-2)+5.d0*sdd(i-3)) | ||
| 629 | y(i)=2.d0*y(i-1)-y(i-2)+ | ||
| 630 | 1hh**2/12.d0*(sdd(i)+10.d0*sdd(i-1)+sdd(i-2)) | ||
| 631 | 30 ukl(i)=y(i) | ||
| 632 | 20 continue | ||
| 633 | return | ||
| 634 | end | ||
diff --git a/src/labat/spline.f b/src/labat/spline.f new file mode 100644 index 0000000..aa523be --- /dev/null +++ b/src/labat/spline.f | |||
| @@ -0,0 +1,34 @@ | |||
| 1 | subroutine spline(r,start,n,db,db2) | ||
| 2 | c spline calculates the cubic spline interpolation of the density | ||
| 3 | c together with subroutine splint. | ||
| 4 | c the main ideas are "stolen" from "numerical recipes", cambridge | ||
| 5 | c university press (1992). | ||
| 6 | c input r : position coordinate (array) | ||
| 7 | c input start : index, r(start) = starting point of the spline | ||
| 8 | c input n : index, r(n) = r_max | ||
| 9 | c input db : spin up and down density. (array) | ||
| 10 | c output db2 : second derivative of db (array) | ||
| 11 | implicit logical (a-z) | ||
| 12 | double precision r,db,db2,u,sig,p,qn,un | ||
| 13 | integer spin,start,n,i | ||
| 14 | dimension r(561),db(2,561),db2(2,561),u(561) | ||
| 15 | do 100 spin = 1,2 | ||
| 16 | db2(spin,start) = 0.d0 | ||
| 17 | u(start) = 0.d0 | ||
| 18 | do 10 i = start+1,n-1 | ||
| 19 | sig = (r(i)-r(i-1))/(r(i+1)-r(i-1)) | ||
| 20 | p = sig*db2(spin,i-1)+2.d0 | ||
| 21 | db2(spin,i) = (sig-1.d0)/p | ||
| 22 | u(i) = (6.d0*((db(spin,i+1)-db(spin,i))/(r(i+1)-r(i))- | ||
| 23 | j (db(spin,i)-db(spin,i-1))/(r(i)-r(i-1)))/ | ||
| 24 | j (r(i+1)-r(i-1))-sig*u(i-1))/p | ||
| 25 | 10 continue | ||
| 26 | qn = 0.d0 | ||
| 27 | un = 0.d0 | ||
| 28 | db2(spin,n) = (un-qn*u(n-1))/(qn*db2(spin,n-1)+1.d0) | ||
| 29 | do 20 i = n-1,start,-1 | ||
| 30 | db2(spin,i) = db2(spin,i)*db2(spin,i+1)+u(i) | ||
| 31 | 20 continue | ||
| 32 | 100 continue | ||
| 33 | return | ||
| 34 | end | ||
diff --git a/src/labat/splint.f b/src/labat/splint.f new file mode 100644 index 0000000..a25a942 --- /dev/null +++ b/src/labat/splint.f | |||
| @@ -0,0 +1,37 @@ | |||
| 1 | subroutine splint(r,db,db2,spin,start,n,ri,dbi) | ||
| 2 | c splint calculates the cubic spline interpolation of the density | ||
| 3 | c together with subroutine spline. | ||
| 4 | c the main ideas are "stolen" from "numerical recipes", cambridge | ||
| 5 | c university press (1992). | ||
| 6 | c input r : position coordinate (array) | ||
| 7 | c input db : spin up and down density. (array) | ||
| 8 | c input db2 : second derivative of db (array) | ||
| 9 | c input spin : 1 if spin up, -1 if spin down | ||
| 10 | c input start : starting point of spline = r(start) | ||
| 11 | c input n : index, r(n) = r_max | ||
| 12 | c input ri : position of interpolation | ||
| 13 | c output dbi : interpolated value of db | ||
| 14 | implicit logical (a-z) | ||
| 15 | integer spin,spinn,n,klo,khi,k,start | ||
| 16 | double precision r,db,db2,ri,dbi,h,a,b | ||
| 17 | dimension r(561),db(2,561),db2(2,561) | ||
| 18 | spinn = spin | ||
| 19 | if (spinn.eq.-1) spinn = 2 | ||
| 20 | klo = start | ||
| 21 | khi = n | ||
| 22 | 10 if (khi-klo.gt.1) then | ||
| 23 | k = (khi+klo)/2 | ||
| 24 | if (r(k).gt.ri) then | ||
| 25 | khi = k | ||
| 26 | else | ||
| 27 | klo = k | ||
| 28 | endif | ||
| 29 | goto 10 | ||
| 30 | endif | ||
| 31 | h = r(khi)-r(klo) | ||
| 32 | a = (r(khi)-ri)/h | ||
| 33 | b = (ri-r(klo))/h | ||
| 34 | dbi = a*db(spinn,klo)+b*db(spinn,khi)+((a**3-a)* | ||
| 35 | j db2(spinn,klo)+(b**3-b)*db2(spinn,khi))*(h**2)/6.d0 | ||
| 36 | return | ||
| 37 | end | ||