From 5df79c53745fde5d6c3340a2979b1429cd5892c1 Mon Sep 17 00:00:00 2001 From: Henrik Rydberg Date: Sat, 8 Oct 2011 20:30:28 +0200 Subject: Initial import of htcd system 1.0 Signed-off-by: Henrik Rydberg --- src/labat/README | 49 ++ src/labat/adensin.dat | 0 src/labat/adensout.dat | 402 +++++++++++++++++ src/labat/apotin.dat | 0 src/labat/apotout.dat | 402 +++++++++++++++++ src/labat/aprtout.dat | 1175 ++++++++++++++++++++++++++++++++++++++++++++++++ src/labat/atomctrl.dat | 15 + src/labat/atomdens.dat | 401 +++++++++++++++++ src/labat/atomlab.cc | 187 ++++++++ src/labat/deriv.f | 65 +++ src/labat/exchen.f | 21 + src/labat/exchpt.f | 33 ++ src/labat/gcor.f | 15 + src/labat/gga.f | 45 ++ src/labat/ggaec.f | 43 ++ src/labat/ggaexc.f | 76 ++++ src/labat/ggauc.f | 96 ++++ src/labat/ggauxc.f | 82 ++++ src/labat/grabgr.f | 32 ++ src/labat/grad.f | 26 ++ src/labat/labat.f | 587 ++++++++++++++++++++++++ src/labat/laplac.f | 41 ++ src/labat/laplac2.f | 11 + src/labat/ldaec.f | 21 + src/labat/ldauc.f | 32 ++ src/labat/resten.f | 634 ++++++++++++++++++++++++++ src/labat/spline.f | 34 ++ src/labat/splint.f | 37 ++ 28 files changed, 4562 insertions(+) create mode 100644 src/labat/README create mode 100644 src/labat/adensin.dat create mode 100644 src/labat/adensout.dat create mode 100644 src/labat/apotin.dat create mode 100644 src/labat/apotout.dat create mode 100644 src/labat/aprtout.dat create mode 100644 src/labat/atomctrl.dat create mode 100644 src/labat/atomdens.dat create mode 100644 src/labat/atomlab.cc create mode 100644 src/labat/deriv.f create mode 100644 src/labat/exchen.f create mode 100644 src/labat/exchpt.f create mode 100644 src/labat/gcor.f create mode 100644 src/labat/gga.f create mode 100644 src/labat/ggaec.f create mode 100644 src/labat/ggaexc.f create mode 100644 src/labat/ggauc.f create mode 100644 src/labat/ggauxc.f create mode 100644 src/labat/grabgr.f create mode 100644 src/labat/grad.f create mode 100644 src/labat/labat.f create mode 100644 src/labat/laplac.f create mode 100644 src/labat/laplac2.f create mode 100644 src/labat/ldaec.f create mode 100644 src/labat/ldauc.f create mode 100644 src/labat/resten.f create mode 100644 src/labat/spline.f create mode 100644 src/labat/splint.f (limited to 'src/labat') 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 @@ + +KORT BESKRIVNING AV 'labat' +=========================== + +Indata ('atomctrl.dat') foer Al till 'labat' (Boer vara identisk med +tidigare versioner). + +13 0 +10 40 0.2000 +0.5000 0.00001 0.005 +30 0 0 0 +5 2 0<--------------- 0, 1 & 2 foer respektive: lda, barth-hedin & GGA +100 -84.5000 1 1 0 (knapp finns redan) +200 -16.2450 1 1 0 +210 -5.3356 3 1 0 +300 -0.7812 1 1 0 +310 -0.2312 1 1 0 +100 -84.5000 1 1 0 +200 -16.2450 1 1 0 +210 -5.3356 3 1 0 +300 -0.7812 1 1 0 +310 -0.2312 0 1 0 + + +Skall ge foeljande resultat: +(De utdata filer som finns i biblioteket aer fraan LDA-exemplet nedan) + +LDA + + Total energy starts + iter: 22 total ch: 13.00 total en: -241.3129 + Coulomb potential + NEW ITERATION + +GGA + + Total energy starts + iter: 22 total ch: 13.00 total en: -242.3491 + Coulomb potential + NEW ITERATION + Note: the following IEEE floating-point arithmetic exceptions + occurred and were never cleared; see ieee_flags(3M): + Inexact; Underflow; + Sun's implementation of IEEE arithmetic is discussed in + the Numerical Computation Guide. + +Inte saa snyggt med flyttalsfelen, men ... + +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 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 @@ + 23 z,ion: 13. 0. jblock,nbl,c: 10 40 0.2000000 + -0.1300000E+02 0.0000000E+00 0.0000000E+00 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-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 @@ + + atom number: 13. ionicity: 0. + + perdew - wang xc + + hermann-skillmann mesh + blocks, nbl, c: 10, 40, 0.2000000 + first interval, last interval, final r: 0.000500, 0.256000, 20.460000 + + energy eigenvalue threshold, screening parameter, feedback: 0.000010, 0.005000, 0.500 + + + initial bound state configuration + nlm energy occup. val.el. d-band el. + 100 -0.8450E+02 1.00 1 0 + 200 -0.1625E+02 1.00 1 0 + 210 -0.5336E+01 3.00 1 0 + 300 -0.7812E+00 1.00 1 0 + 310 -0.2312E+00 1.00 1 0 + 100 -0.8450E+02 1.00 1 0 + 200 -0.1625E+02 1.00 1 0 + 210 -0.5336E+01 3.00 1 0 + 300 -0.7812E+00 1.00 1 0 + 310 -0.2312E+00 0.00 1 0 + + number of valence electrons: 13.0 + + initial potentials + + + + + ********************* iteration: 1 *********************** + + l = 0, 3 bound states + l = 1, 1 bound 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bound states + l = 1, 3 bound states + l = 2, 1 bound states + + + bound states + + 100 energy: -54.47671 iteration loops: 6 + 200 energy: -4.17535 iteration loops: 11 + 300 energy: -0.29422 iteration loops: 12 + 210 energy: -2.79007 iteration loops: 8 + 310 energy: -0.11055 iteration loops: 9 + 100 energy: -54.47671 iteration loops: 6 + 200 energy: -4.17535 iteration loops: 11 + 300 energy: -0.29422 iteration loops: 12 + 210 energy: -2.79007 iteration loops: 8 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134744E+03 + kin: 0.187132E+03 0.186409E+03 coul: -0.468433E+03 exc: -0.184789E+02 + + total energy: -0.2481140E+03 + valence energy: -0.2422917E+03 + + + + ********************* iteration: 3 *********************** + + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + + + bound states + + 100 energy: -55.36892 iteration loops: 5 + 200 energy: -4.29777 iteration loops: 5 + 300 energy: -0.36089 iteration loops: 7 + 210 energy: -2.91215 iteration loops: 6 + 310 energy: -0.16411 iteration loops: 8 + 100 energy: -55.36808 iteration loops: 5 + 200 energy: -4.29667 iteration loops: 5 + 300 energy: -0.34758 iteration loops: 7 + 210 energy: -2.91076 iteration loops: 6 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.137673E+03 + kin: 0.190704E+03 0.189800E+03 coul: -0.470290E+03 exc: -0.186975E+02 + + total energy: -0.2461560E+03 + valence energy: -0.2469787E+03 + + + + ********************* iteration: 4 *********************** + + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + l = 0, 4 bound states + l = 1, 3 bound states + + + bound states + + 100 energy: -55.55097 iteration loops: 4 + 200 energy: -4.20776 iteration loops: 4 + 300 energy: -0.35526 iteration loops: 7 + 210 energy: -2.81804 iteration loops: 5 + 310 energy: -0.15966 iteration loops: 6 + 100 energy: -55.54955 iteration loops: 4 + 200 energy: -4.20596 iteration loops: 4 + 300 energy: -0.33342 iteration loops: 6 + 210 energy: -2.81575 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.137264E+03 + kin: 0.190734E+03 0.189832E+03 coul: -0.468741E+03 exc: -0.186828E+02 + + total energy: -0.2441225E+03 + valence energy: -0.2463262E+03 + + + + ********************* iteration: 5 *********************** + + l = 0, 4 bound states + l = 1, 3 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.51177 iteration loops: 4 + 200 energy: -4.09189 iteration loops: 5 + 300 energy: -0.33274 iteration loops: 6 + 210 energy: -2.69809 iteration loops: 6 + 310 energy: -0.14172 iteration loops: 8 + 100 energy: -55.51008 iteration loops: 4 + 200 energy: -4.08978 iteration loops: 5 + 300 energy: -0.30655 iteration loops: 5 + 210 energy: -2.69538 iteration loops: 6 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.136165E+03 + kin: 0.189870E+03 0.189016E+03 coul: -0.466985E+03 exc: -0.186108E+02 + + total energy: -0.2428752E+03 + valence energy: -0.2445257E+03 + + + + ********************* iteration: 6 *********************** + + l = 0, 4 bound states + l = 1, 3 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.45132 iteration loops: 4 + 200 energy: -4.01239 iteration loops: 4 + 300 energy: -0.31424 iteration loops: 5 + 210 energy: -2.61641 iteration loops: 5 + 310 energy: -0.12716 iteration loops: 9 + 100 energy: -55.44954 iteration loops: 4 + 200 energy: -4.01021 iteration loops: 4 + 300 energy: -0.28628 iteration loops: 5 + 210 energy: -2.61358 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.135341E+03 + kin: 0.189155E+03 0.188346E+03 coul: -0.465936E+03 exc: -0.185527E+02 + + total energy: -0.2423289E+03 + valence energy: -0.2431501E+03 + + + + ********************* iteration: 7 *********************** + + l = 0, 4 bound states + l = 1, 3 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42092 iteration loops: 3 + 200 energy: -3.97283 iteration loops: 5 + 300 energy: -0.30360 iteration loops: 5 + 210 energy: -2.57639 iteration loops: 5 + 310 energy: -0.11875 iteration loops: 5 + 100 energy: -55.41915 iteration loops: 3 + 200 energy: -3.97066 iteration loops: 5 + 300 energy: -0.27518 iteration loops: 5 + 210 energy: -2.57357 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134931E+03 + kin: 0.188797E+03 0.188014E+03 coul: -0.465552E+03 exc: -0.185233E+02 + + total energy: -0.2421949E+03 + valence energy: -0.2424598E+03 + + + + ********************* iteration: 8 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.41596 iteration loops: 3 + 200 energy: -3.95882 iteration loops: 5 + 300 energy: -0.29885 iteration loops: 5 + 210 energy: -2.56284 iteration loops: 4 + 310 energy: -0.11484 iteration loops: 5 + 100 energy: -55.41421 iteration loops: 3 + 200 energy: -3.95669 iteration loops: 5 + 300 energy: -0.27046 iteration loops: 5 + 210 energy: -2.56007 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134799E+03 + kin: 0.188694E+03 0.187922E+03 coul: -0.465531E+03 exc: -0.185148E+02 + + total energy: -0.2422287E+03 + valence energy: -0.2422434E+03 + + + + ********************* iteration: 9 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42156 iteration loops: 4 + 200 energy: -3.95653 iteration loops: 4 + 300 energy: -0.29725 iteration loops: 5 + 210 energy: -2.56125 iteration loops: 4 + 310 energy: -0.11332 iteration loops: 5 + 100 energy: -55.41983 iteration loops: 4 + 200 energy: -3.95443 iteration loops: 4 + 300 energy: -0.26899 iteration loops: 5 + 210 energy: -2.55852 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134791E+03 + kin: 0.188705E+03 0.187936E+03 coul: -0.465626E+03 exc: -0.185158E+02 + + total energy: -0.2422928E+03 + valence energy: -0.2422437E+03 + + + + ********************* iteration: 10 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42793 iteration loops: 4 + 200 energy: -3.95770 iteration loops: 4 + 300 energy: -0.29690 iteration loops: 4 + 210 energy: -2.56301 iteration loops: 4 + 310 energy: -0.11279 iteration loops: 5 + 100 energy: -55.42622 iteration loops: 4 + 200 energy: -3.95562 iteration loops: 4 + 300 energy: -0.26872 iteration loops: 4 + 210 energy: -2.56031 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134816E+03 + kin: 0.188741E+03 0.187972E+03 coul: -0.465715E+03 exc: -0.185191E+02 + + total energy: -0.2423368E+03 + valence energy: -0.2422989E+03 + + + + ********************* iteration: 11 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43163 iteration loops: 3 + 200 energy: -3.95890 iteration loops: 4 + 300 energy: -0.29685 iteration loops: 4 + 210 energy: -2.56458 iteration loops: 3 + 310 energy: -0.11256 iteration loops: 5 + 100 energy: -55.42992 iteration loops: 3 + 200 energy: -3.95682 iteration loops: 4 + 300 energy: -0.26871 iteration loops: 4 + 210 energy: -2.56189 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134835E+03 + kin: 0.188768E+03 0.187998E+03 coul: -0.465764E+03 exc: -0.185217E+02 + + total energy: -0.2423554E+03 + valence energy: -0.2423421E+03 + + + + ********************* iteration: 12 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43277 iteration loops: 3 + 200 energy: -3.95934 iteration loops: 4 + 300 energy: -0.29679 iteration loops: 4 + 210 energy: -2.56521 iteration loops: 3 + 310 energy: -0.11238 iteration loops: 5 + 100 energy: -55.43107 iteration loops: 3 + 200 energy: -3.95727 iteration loops: 4 + 300 energy: -0.26864 iteration loops: 4 + 210 energy: -2.56252 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134841E+03 + kin: 0.188779E+03 0.188008E+03 coul: -0.465781E+03 exc: -0.185229E+02 + + total energy: -0.2423586E+03 + valence energy: -0.2423610E+03 + + + + ********************* iteration: 13 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43252 iteration loops: 3 + 200 energy: -3.95924 iteration loops: 3 + 300 energy: -0.29667 iteration loops: 4 + 210 energy: -2.56520 iteration loops: 3 + 310 energy: -0.11222 iteration loops: 4 + 100 energy: -55.43081 iteration loops: 3 + 200 energy: -3.95717 iteration loops: 3 + 300 energy: -0.26851 iteration loops: 4 + 210 energy: -2.56251 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134840E+03 + kin: 0.188780E+03 0.188009E+03 coul: -0.465781E+03 exc: -0.185232E+02 + + total energy: -0.2423557E+03 + valence energy: -0.2423635E+03 + + + + ********************* iteration: 14 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43184 iteration loops: 4 + 200 energy: -3.95896 iteration loops: 4 + 300 energy: -0.29655 iteration loops: 4 + 210 energy: -2.56494 iteration loops: 3 + 310 energy: -0.11208 iteration loops: 4 + 100 energy: -55.43013 iteration loops: 4 + 200 energy: -3.95688 iteration loops: 4 + 300 energy: -0.26838 iteration loops: 4 + 210 energy: -2.56225 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134836E+03 + kin: 0.188777E+03 0.188007E+03 coul: -0.465777E+03 exc: -0.185231E+02 + + total energy: -0.2423522E+03 + valence energy: -0.2423593E+03 + + + + ********************* iteration: 15 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43124 iteration loops: 3 + 200 energy: -3.95870 iteration loops: 4 + 300 energy: -0.29644 iteration loops: 4 + 210 energy: -2.56469 iteration loops: 3 + 310 energy: -0.11199 iteration loops: 4 + 100 energy: -55.42953 iteration loops: 3 + 200 energy: -3.95663 iteration loops: 4 + 300 energy: -0.26827 iteration loops: 4 + 210 energy: -2.56199 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134833E+03 + kin: 0.188774E+03 0.188004E+03 coul: -0.465772E+03 exc: -0.185230E+02 + + total energy: -0.2423499E+03 + valence energy: -0.2423544E+03 + + + + ********************* iteration: 16 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43086 iteration loops: 3 + 200 energy: -3.95854 iteration loops: 3 + 300 energy: -0.29638 iteration loops: 4 + 210 energy: -2.56452 iteration loops: 3 + 310 energy: -0.11193 iteration loops: 4 + 100 energy: -55.42915 iteration loops: 3 + 200 energy: -3.95646 iteration loops: 3 + 300 energy: -0.26820 iteration loops: 4 + 210 energy: -2.56183 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134831E+03 + kin: 0.188772E+03 0.188002E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423489E+03 + valence energy: -0.2423511E+03 + + + + ********************* iteration: 17 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43068 iteration loops: 2 + 200 energy: -3.95846 iteration loops: 3 + 300 energy: -0.29634 iteration loops: 4 + 210 energy: -2.56445 iteration loops: 3 + 310 energy: -0.11190 iteration loops: 4 + 100 energy: -55.42897 iteration loops: 2 + 200 energy: -3.95639 iteration loops: 3 + 300 energy: -0.26817 iteration loops: 4 + 210 energy: -2.56176 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134830E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423487E+03 + valence energy: -0.2423495E+03 + + + + ********************* iteration: 18 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43062 iteration loops: 2 + 200 energy: -3.95843 iteration loops: 3 + 300 energy: -0.29633 iteration loops: 4 + 210 energy: -2.56442 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 4 + 100 energy: -55.42891 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 4 + 210 energy: -2.56173 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423488E+03 + valence energy: -0.2423489E+03 + + + + ********************* iteration: 19 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43060 iteration loops: 2 + 200 energy: -3.95843 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56442 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 4 + 100 energy: -55.42889 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56173 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423489E+03 + valence energy: -0.2423488E+03 + + + + ********************* iteration: 20 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43060 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56443 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42889 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465768E+03 exc: -0.185228E+02 + + total energy: -0.2423490E+03 + valence energy: -0.2423489E+03 + + + + ********************* iteration: 21 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 7 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56443 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + valence energy: -0.2423490E+03 + + + + ********************* iteration: 22 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56444 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + valence energy: -0.2423491E+03 + + + + ********************* iteration: 23 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56444 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + 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 @@ +13 0 +10 40 0.2000 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0.000000000000E+00 + 0.150840000000E+02 0.143075777290E-04 0.000000000000E+00 + 0.153400000000E+02 0.111819939178E-04 0.000000000000E+00 + 0.155960000000E+02 0.874061827897E-05 0.000000000000E+00 + 0.158520000000E+02 0.683333638838E-05 0.000000000000E+00 + 0.161080000000E+02 0.534305478230E-05 0.000000000000E+00 + 0.163640000000E+02 0.417841576076E-05 0.000000000000E+00 + 0.166200000000E+02 0.326812462090E-05 0.000000000000E+00 + 0.168760000000E+02 0.255653132983E-05 0.000000000000E+00 + 0.171320000000E+02 0.200018830515E-05 0.000000000000E+00 + 0.173880000000E+02 0.156516791554E-05 0.000000000000E+00 + 0.176440000000E+02 0.122497144447E-05 0.000000000000E+00 + 0.179000000000E+02 0.958898661647E-06 0.000000000000E+00 + 0.181560000000E+02 0.750776203914E-06 0.000000000000E+00 + 0.184120000000E+02 0.587965550136E-06 0.000000000000E+00 + 0.186680000000E+02 0.460588927040E-06 0.000000000000E+00 + 0.189240000000E+02 0.360925130814E-06 0.000000000000E+00 + 0.191800000000E+02 0.282937864443E-06 0.000000000000E+00 + 0.194360000000E+02 0.221907449552E-06 0.000000000000E+00 + 0.196920000000E+02 0.174143200666E-06 0.000000000000E+00 + 0.199480000000E+02 0.136758752860E-06 0.000000000000E+00 + 0.202040000000E+02 0.107496536977E-06 0.000000000000E+00 + 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 @@ +/************************************************************************* + * + * HTCd - Copyright (C) 1998-2006 Henrik Rydberg + * + * This program is free software; you can redistribute it and/or modify + * it under the terms of the GNU General Public License as published by + * the Free Software Foundation; either version 2 of the License, or + * (at your option) any later version. + * + * This program is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU General Public License for more details. + * + * You should have received a copy of the GNU General Public License + * along with this program; if not, write to the Free Software + * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA + */ + +#include +#include +#include +#include +#include +#include +#include +using namespace std; + +const mstring LABAT=htchome()+sref("/bin/labat"); + +const int SLOTS=8; +const int RUNLIMIT=600; +static int SLOT; + +extern "C" { +static void FreeSlot(int dummy) +{ + static int ok=0; + static char buf[256]; + if(!ok) { + ok=1; + sprintf(buf,"rm -rf /tmp/labat%d/",SLOT); + system(buf); + } +} +} + +static int AllocSlot() +{ + struct stat FS; + char buf[256]; + for(SLOT=0;SLOT0||nr>0) { + ctl.left[ctl.basisn].n=i+1; + ctl.left[ctl.basisn].l=k; + ctl.left[ctl.basisn].occ=nl; + ctl.left[ctl.basisn].SetEnergy(ctl.atomz); + ctl.right[ctl.basisn].n=i+1; + ctl.right[ctl.basisn].l=k; + ctl.right[ctl.basisn].occ=nr; + ctl.right[ctl.basisn].SetEnergy(ctl.atomz); + ctl.basisn++; + } + elecs+=nl+nr; + } + } + ctl.atomz+=elecs; + char buf[1024]; + sprintf(buf,"/tmp/labat%d/atomctrl.dat",SLOT); + ofstream os(buf); + os<\n"; + cout<<"NOTE: if the program does >="<\n"; + cout<<"Also note that there is currently a maximum time limit of "<< + RUNLIMIT<<" seconds.
\n"; +} + +static void RunLabat() +{ + char buf[1024]; + sprintf(buf,"cd /tmp/labat%d/\nulimit -t %d\n%s",SLOT,RUNLIMIT,LABAT.c_str()); + system(buf); +} + +static void SaveLabat(const mstring& resfile) +{ + const char* docroot=getenv("DOCROOT"); + if(docroot&&resfile.size()) { + char buf[1024]; + sprintf(buf,"cp -rfp /tmp/labat%d/atomdens.dat %s/%s", + SLOT,docroot,resfile.c_str()); + system(buf); + cout<<"

\n" + <<"Here you may download the density profile.\n" + <<"Example: Save the file as 'dens.dat', and load it from\n" + <<"matlab with 'load dens.dat'.\n" + <<"Then you can look at it with 'plot(dens(:,1),dens(:,2))'.\n" + <<"

\n"<<"Get atomic density\n"; + } +} + +main(int argc,char* argv[]) +{ + if(argc<12) { + cerr<<"Usage: "< x6\n"; + exit(-1); + } + mstring resfile; + char buf[1024]; + if(AllocSlot()) { + cout<<"

Running

\n" + <<"
\n";
+    cout.flush();
+    SetupLabat(resfile,argc,argv);
+    RunLabat();
+    cout<<"
\n" + <<"

Done

\n"; + SaveLabat(resfile); + FreeSlot(0); + } + else { + cout<<"No vacant slots at the moment. Try again later.\n"; + } +} 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 @@ + function deriv(r,x,x2,spin,i,imin,imax) +c deriv calculates the derivative of x with respect to r, at +c position r(i). +c input r : radial coordinate (array) +c input x : function to be derivated (array) +c input x2 : second derivative of x (array) +c input spin : -1 if spin-down, 1 if spin-up, 0 otherwise +c input i : counter, i.e. current position = r(i) +c input imin : min value of i +c input imax : max value of i + implicit logical (a-z) + double precision deriv,r,x,x2 + double precision h,d,dforw,dback,dforup,dfordn,dbacup,dbacdn + integer spin,i,imin,imax + dimension r(561),x(2,561),x2(2,561) + if (i.eq.imin) then + h = (r(i+1)-r(i))/2.d0 + if (spin.eq.-1) then + d = x(2,i) + call splint(r,x,x2,-1,imin,imax,r(i)+h,dforw) + elseif (spin.eq.1) then + d = x(1,i) + call splint(r,x,x2,1,imin,imax,r(i)+h,dforw) + else + d = (x(1,i) + x(2,i)) + call splint(r,x,x2,1,imin,imax,r(i)+h,dforup) + call splint(r,x,x2,-1,imin,imax,r(i)+h,dfordn) + dforw = dforup + dfordn + endif + deriv = (dforw-d)/h + elseif (i.eq.imax) then + h = (r(i)-r(i-1))/2.d0 + if (spin.eq.-1) then + call splint(r,x,x2,-1,imin,imax,r(i)-h,dback) + d = x(2,i) + elseif (spin.eq.1) then + call splint(r,x,x2,1,imin,imax,r(i)-h,dback) + d = x(1,i) + else + call splint(r,x,x2,1,imin,imax,r(i)-h,dbacup) + call splint(r,x,x2,-1,imin,imax,r(i)-h,dbacdn) + dback = dbacup + dbacdn + d = x(1,i) + x(2,i) + endif + deriv = (d-dback)/h + else + h = (r(i)-r(i-1))/2.d0 + if (spin.eq.-1) then + call splint(r,x,x2,-1,imin,imax,r(i)+h,dforw) + call splint(r,x,x2,-1,imin,imax,r(i)-h,dback) + elseif (spin.eq.1) then + call splint(r,x,x2,1,imin,imax,r(i)+h,dforw) + call splint(r,x,x2,1,imin,imax,r(i)-h,dback) + else + call splint(r,x,x2,-1,imin,imax,r(i)+h,dfordn) + call splint(r,x,x2,-1,imin,imax,r(i)-h,dbacdn) + call splint(r,x,x2,1,imin,imax,r(i)+h,dforup) + call splint(r,x,x2,1,imin,imax,r(i)-h,dbacup) + dback = dbacup + dbacdn + dforw = dforup + dfordn + endif + deriv = (dforw-dback)/(2.d0*h) + endif + return + 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 @@ + subroutine exchen(d,s,ex) +c gga91 exchange energy for a spin-unpolarized electronic system +c input d : density +c input s : abs(grad d)/(2*kf*d) +c output ex : exchange energy per electron + implicit double precision (a-h,o-z) + data a1,a2,a3,a4/0.19645d0,0.27430d0,0.15084d0,100.d0/ + data ax,a,b1/-0.7385588d0,7.7956d0,0.004d0/ + data thrd/0.333333333333d0/ + fac = ax*d**thrd + s2 = s*s + s4 = s2*s2 + p0 = 1.d0/dsqrt(1.d0+a*a*s2) + p1 = dlog(a*s+1.d0/p0) + p2 = dexp(-a4*s2) + p3 = 1.d0/(1.d0+a1*s*p1+b1*s4) + p4 = 1.d0+a1*s*p1+(a2-a3*p2)*s2 + f = p3*p4 + ex = fac*f + return + 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 @@ + subroutine exchpt(d,s,u,v,vx) +c gga91 exchange potential for a spin-unpolarized electronic system +c input d : density +c input s : abs(grad d)/(2*kf*d) +c input u : (grad d)*grad(abs(grad d))/(d**2 * (2*kf)**3) +c input v : (laplacian d)/(d*(2*kf)**2) +c output vx : exchange potential per electron + implicit double precision (a-h,o-z) + data a1,a2,a3,a4/0.19645d0,0.27430d0,0.15084d0,100.d0/ + data ax,a,b1/-0.7385588d0,7.7956d0,0.004d0/ + data thrd,thrd4/0.333333333333d0,1.33333333333d0/ + fac = ax*d**thrd + s2 = s*s + s3 = s2*s + s4 = s2*s2 + p0 = 1.d0/dsqrt(1.d0+a*a*s2) + p1 = dlog(a*s+1.d0/p0) + p2 = dexp(-a4*s2) + p3 = 1.d0/(1.d0+a1*s*p1+b1*s4) + p4 = 1.d0+a1*s*p1+(a2-a3*p2)*s2 + f = p3*p4 + p5 = b1*s2-(a2-a3*p2) + p6 = a1*s*(p1+a*s*p0) + p7 = 2.d0*(a2-a3*p2)+2.d0*a3*a4*s2*p2-4.d0*b1*s2*f + fs = p3*(p3*p5*p6+p7) + p8 = 2.d0*s*(b1-a3*a4*p2) + p9 = a1*p1+a*a1*s*p0*(3.d0-a*a*s2*p0*p0) + p10 = 4.d0*a3*a4*s*p2*(2.d0-a4*s2)-8.d0*b1*s*f-4.d0*b1*s3*fs + p11 = -p3*p3*(a1*p1+a*a1*s*p0+4.d0*b1*s3) + fss = p3*p3*(p5*p9+p6*p8)+2.d0*p3*p5*p6*p11+p3*p10+p7*p11 + vx = fac*(thrd4*f-(u-thrd4*s3)*fss-v*fs) + return + 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 @@ + subroutine gcor(a,a1,b1,b2,b3,b4,p,rs,gg,ggrs) +c called by subroutines ldaec and ldauc + implicit double precision (a-h,o-z) + p1 = p + 1.d0 + q0 = -2.d0*a*(1.d0+a1*rs) + rs12 = dsqrt(rs) + rs32 = rs12**3 + rsp = rs**p + q1 = 2.d0*a*(b1*rs12+b2*rs+b3*rs32+b4*rs*rsp) + q2 = dlog(1.d0+1.d0/q1) + gg = q0*q2 + q3 = a*(b1/rs12+2.d0*b2+3.d0*b3*rs12+2.d0*b4*p1*rsp) + ggrs = -2.d0*a*a1*q2-q0*q3/(q1**2+q1) + return + 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 @@ +c***************************************************************** +c***************************************************************** +c***************************************************************** +c GGA +c The Generalized Gradient Approximation + +c GGA is a way to improve the local spin density approximation +c by adding nonlocal gradients in the evaluation of the exchange- +c correlation energy and potential. These functions and subroutines +c are based on programs made by John Perdew, Tulane University, +c New Orleans, Louisiana, USA. Email: PY03APF%music.tcs.tulane.edu +c The modifications necessary to fit them to the atom program was +c made by Tomas Holmquist 1993 (so now you know who to blame). +c Email: tomash@fy.chalmers.se +c A more thorough description of the GGA used may be found in +c J.P. Perdew et al, Phys. Rev. B (46) 1992 pp. 6671-6687. + +c The GGA package is: + +c function deriv +c subroutine grad +c subroutine grabgr +c subroutine laplac +c subroutine spline +c subroutine splint +c subroutine ggaexc +c subroutine exchen +c subroutine ldaec +c subroutine gcor +c subroutine ggaec +c subroutine ggauxc +c subroutine exchpt +c subroutine ldauc +c subroutine ggauc + +c The grad, grabgr, and laplace subroutines uses the function deriv +c to calculate different derivatives with respect to the radial +c coordinate r. Spline and splint calculates the cubic spline +c interpolation which is used in function deriv. +c The two main subprograms, ggaexc and ggauxc, calculates +c the exchange-correlation energy and potential respectively. +c The other subroutines are modified versions of Perdew's program. + +c***************************************************************** +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 @@ + subroutine ggaec(rs,zet,t,ec,h) +c called by subroutine ggaexc +c gga91 correlation +c input rs : seitz radius +c input zet : relative spin polarization +c input t : abs(grad d)/(d*2.*ks*g) +c input : correlation energy per electron (ec) +c output h : nonlocal part of correlation energy per electron + implicit double precision (a-h,o-z) + data xnu,cc0,cx,alf/15.75592d0,0.004235d0,-0.001667212d0,0.09d0/ + data c1,c2,c3,c4/0.002568d0,0.023266d0,7.389d-6,8.723d0/ + data c5,c6,a4/0.472d0,7.389d-2,100.d0/ + data thrd2/0.666666666667d0/ + pi = 4.d0*datan(1.d0) + fk = 1.91915829d0/rs + sk = dsqrt(4.d0*fk/pi) + g = ((1.d0+zet)**thrd2+(1.d0-zet)**thrd2)/2.d0 + bet = xnu*cc0 + delt = 2.d0*alf/bet + g3 = g**3 + g4 = g3*g + pon = -delt*ec/(g3*bet) + b = delt/(dexp(pon)-1.d0) + b2 = b*b + t2 = t*t + t4 = t2*t2 + rs2 = rs*rs + rs3 = rs2*rs + q4 = 1.d0+b*t2 + q5 = 1.d0+b*t2+b2*t4 + q6 = c1+c2*rs+c3*rs2 + q7 = 1.d0+c4*rs+c5*rs2+c6*rs3 + cc = -cx + q6/q7 + r0 = (sk/fk)**2 + r1 = a4*r0*g4 + coeff = cc-cc0-3.d0*cx/7.d0 + r2 = xnu*coeff*g3 + r3 = dexp(-r1*t2) + h0 = g3*(bet/delt)*dlog(1.d0+delt*q4*t2/q5) + h1 = r3*r2*t2 + h = h0 + h1 + return + 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 @@ + subroutine ggaexc(r,db,i,imin,imax,doned,exc) +c ggaexc calculates the exchange-correlation energy +c input r : position coordinate (array) +c input db : spin up and down density. (array) +c input i : counter, i.e. present position = r(i) +c input imin : min value of i +c input imax : max value of i +c in/output doned : true if density is splined +c output exc : exchange-correlation energy + implicit logical (a-z) + logical doned + double precision r,db,gradd,gradup,graddn,fk,fkup,fkdn,sk,g + double precision sup,sdn,t,exc,ec + double precision onethi,twothi,pi,conkf,d,zet,rs,exup,exdn + double precision ex,eclda,ecgga + integer i,imin,imax + dimension r(561),db(2,561) + dimension gradd(561),gradup(561),graddn(561),fk(561),fkup(561) + dimension fkdn(561),sk(561),g(561),sup(561),sdn(561),t(561) + common/gga/gradd,gradup,graddn,fkup,fkdn,sk,g,sup,sdn,t + onethi = 1.d0/3.d0 + twothi = 2.d0/3.d0 + pi = 4.d0*datan(1.d0) + conkf = (3.d0*pi**2)**onethi + d = db(1,i) + db(2,i) + call grad(r,db,i,imin,imax,doned,gradd(i),gradup(i),graddn(i)) + +c calculate the exchange energy, first spin up, then spin down + + if (db(1,i).gt.1.d-100) then + fkup(i) = conkf*(2.d0*db(1,i))**onethi + sup(i) = dabs(gradup(i))/(2.d0*fkup(i)*db(1,i)) + call exchen(2.d0*db(1,i),sup(i),exup) + else + fkup(i) = 0.d0 + sup(i) = 0.d0 + exup = 0.d0 + endif + if (db(2,i).gt.1.d-100) then + fkdn(i) = conkf*(2.d0*db(2,i))**onethi + sdn(i) = dabs(graddn(i))/(2.d0*fkdn(i)*db(2,i)) + call exchen(2.d0*db(2,i),sdn(i),exdn) + else + fkdn(i) = 0.d0 + sdn(i) = 0.d0 + exdn = 0.d0 + endif + if (d.gt.1d-100) then + ex = (exup*db(1,i) + exdn*db(2,i))/d + else + ex = 0.d0 + endif + +c exchange energy done, now calculate the correlation energy + + fk(i) = conkf*d**onethi + sk(i) = dsqrt(4.d0*fk(i)/pi) + if (d.gt.1.d-100) then + zet = (db(1,i) - db(2,i))/d + else + zet = 0.d0 + endif + g(i) = ((1.d0+zet)**twothi+(1.d0-zet)**twothi)/2.d0 + if (d.gt.1.d-18) then + rs = (3.d0/(4.d0*pi*d))**onethi + t(i) = dabs(gradd(i))/(d*2*sk(i)*g(i)) + call ldaec(rs,zet,eclda) + call ggaec(rs,zet,t(i),eclda,ecgga) + ec = eclda + ecgga + else + ec = 0.d0 + endif + exc = ex + ec + + return + 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 @@ + subroutine ggauc(rs,zet,t,uu,vv,ww,ec,ecrs,eczet,dvcup,dvcdn) +c gga91 correlation +c input rs : seitz radius +c input zet : relative spin polarization +c input t : abs(grad d)/(d*2.*ks*g) +c input uu : (grad d)*grad(abs(grad d))/(d**2 * (2*ks*g)**3) +c input vv : (laplacian d)/(d * (2*ks*g)**2) +c input ww : (grad d)*(grad zet)/(d * (2*ks*g)**2 +c input ec : correlation energy +c input ecrs : derivative of ec with respect to rs +c input eczet : derivative of ec with respect to zet +c output dvcup,dvcdn : nonlocal parts of correlation potentials + implicit double precision (a-h,o-z) + data xnu,cc0,cx,alf/15.75592d0,0.004235d0,-0.001667212d0,0.09d0/ + data c1,c2,c3,c4/0.002568d0,0.023266d0,7.389d-6,8.723d0/ + data c5,c6,a4/0.472d0,7.389d-2,100.d0/ + data thrdm,thrd2/-0.333333333333d0,0.666666666667d0/ + pi = 4.d0*datan(1.d0) + fk = 1.91915829d0/rs + sk = dsqrt(4.d0*fk/pi) + g = ((1.d0+zet)**thrd2+(1.d0-zet)**thrd2)/2.d0 + bet = xnu*cc0 + delt = 2.d0*alf/bet + g3 = g**3 + g4 = g3*g + pon = -delt*ec/(g3*bet) + b = delt/(dexp(pon)-1.d0) + b2 = b*b + t2 = t*t + t4 = t2*t2 + t6 = t4*t2 + rs2 = rs*rs + rs3 = rs2*rs + q4 = 1.d0+b*t2 + q5 = 1.d0+b*t2+b2*t4 + q6 = c1+c2*rs+c3*rs2 + q7 = 1.d0+c4*rs+c5*rs2+c6*rs3 + cc = -cx + q6/q7 + r0 = (sk/fk)**2 + r1 = a4*r0*g4 + coeff = cc-cc0-3.d0*cx/7.d0 + r2 = xnu*coeff*g3 + r3 = dexp(-r1*t2) + h0 = g3*(bet/delt)*dlog(1.d0+delt*q4*t2/q5) + h1 = r3*r2*t2 + h = h0+h1 +c energy done. now the potential: + ccrs = (c2+2.*c3*rs)/q7 - q6*(c4+2.*c5*rs+3.*c6*rs2)/q7**2 + rsthrd = rs/3.d0 + r4 = rsthrd*ccrs/coeff +c========================================================= +c fix made by Tomas Holmquist + if ((zet.eq.1.d0).or.(zet.eq.-1.d0)) then + gz = 0.d0 + else + gz = ((1.d0+zet)**thrdm - (1.d0-zet)**thrdm)/3.d0 + endif +c========================================================= + fac = delt/b+1.d0 + bg = -3.d0*b2*ec*fac/(bet*g4) + bec = b2*fac/(bet*g3) + q8 = q5*q5+delt*q4*q5*t2 + q9 = 1.d0+2.d0*b*t2 + h0b = -bet*g3*b*t6*(2.d0+b*t2)/q8 + h0rs = -rsthrd*h0b*bec*ecrs + fact0 = 2.d0*delt-6.d0*b + fact1 = q5*q9+q4*q9*q9 + h0bt = 2.d0*bet*g3*t4*((q4*q5*fact0-delt*fact1)/q8)/q8 + h0rst = rsthrd*t2*h0bt*bec*ecrs + h0z = 3.d0*gz*h0/g + h0b*(bg*gz+bec*eczet) + h0t = 2.*bet*g3*q9/q8 + h0zt = 3.d0*gz*h0t/g+h0bt*(bg*gz+bec*eczet) + fact2 = q4*q5+b*t2*(q4*q9+q5) + fact3 = 2.d0*b*q5*q9+delt*fact2 + h0tt = 4.d0*bet*g3*t*(2.d0*b/q8-(q9*fact3/q8)/q8) + h1rs = r3*r2*t2*(-r4+r1*t2/3.d0) + fact4 = 2.d0-r1*t2 + h1rst = r3*r2*t2*(2.d0*r4*(1.d0-r1*t2)-thrd2*r1*t2*fact4) + h1z = gz*r3*r2*t2*(3.d0-4.d0*r1*t2)/g + h1t = 2.d0*r3*r2*(1.d0-r1*t2) + h1zt = 2.d0*gz*r3*r2*(3.d0-11.d0*r1*t2+4.d0*r1*r1*t4)/g + h1tt = 4.d0*r3*r2*r1*t*(-2.d0+r1*t2) + hrs = h0rs+h1rs + hrst = h0rst+h1rst + ht = h0t+h1t + htt = h0tt+h1tt + hz = h0z+h1z + hzt = h0zt+h1zt + comm = h+hrs+hrst+t2*ht/6.d0+7.d0*t2*t*htt/6.d0 + pref = hz-gz*t2*ht/g + fact5 = gz*(2.d0*ht+t*htt)/g + comm = comm-pref*zet-uu*htt-vv*ht-ww*(hzt-fact5) + dvcup = comm + pref + dvcdn = comm - pref + return + 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 @@ + subroutine ggauxc(r,db,zet,i,imin,imax,donela,donegr,donez, + j uxcup,uxcdn) +c ggauxc calculates the exchange-correlation potential by taking +c the functional derivative of the energy with respect to the density +c input r : position coordinate (array) +c input db : spin up and down density. (array) +c input zet : relative spin polarization (array) +c input i : counter, i.e. present position = r(i) +c input imin : min value of i +c input imax : max value of i +c in/output donela : true if r^2*grad(density) is splined +c in/output donegr : true if abs(grad(density)) is splined +c in/output donez : true if zet is splined +c output uxcup : spin-up exchange-correlation potential +c output uxcdn : spin-down exchange-correlation potential + implicit logical (a-z) + double precision r,db,zet,uxcup,uxcdn,gradd,gradup,graddn + double precision fkup,fkdn,sk,g,sup,sdn,t,tempz,z2,gradz + double precision onethi,pi,d,rs,lapld,laplup,lapldn,deriv + double precision gagd,gagup,gagdn,uu,vv,ww,uup,vup,udn,vdn + double precision uclcup,uclcdn,ucgaup,ucgadn,uxup,uxdn + double precision ucup,ucdn,ec,ecrs,eczet + integer i,imin,imax,j + logical donela,donegr,donez + common/gga/gradd,gradup,graddn,fkup,fkdn,sk,g,sup,sdn,t + common/ggaz/tempz,z2 + dimension r(561),db(2,561),zet(561),tempz(2,561),z2(2,561) + dimension gradd(561),gradup(561),graddn(561),fkup(561) + dimension fkdn(561),sk(561),g(561),sup(561),sdn(561),t(561) + onethi = 1.d0/3.d0 + pi = 4.d0*datan(1.d0) + call laplac(r,gradup,graddn,i,imin,imax,donela,lapld,laplup, + j lapldn) + call grabgr(r,gradup,graddn,i,imin,imax,donegr,gagd,gagup,gagdn) + +c calculate the exchange potential + if (db(1,i).gt.1.d-100) then + uup = gradup(i)*gagup/(db(1,i)**2*(2.d0*fkup(i))**3) + vup = laplup/(db(1,i)*(2.d0*fkup(i))**2) + call exchpt(2.d0*db(1,i),sup(i),uup,vup,uxup) + else + uxup = 0.d0 + endif + if (db(2,i).gt.1.d-100) then + udn = graddn(i)*gagdn/(db(2,i)**2*(2.d0*fkdn(i))**3) + vdn = lapldn/(db(2,i)*(2.d0*fkdn(i))**2) + call exchpt(2.d0*db(2,i),sdn(i),udn,vdn,uxdn) + else + uxdn = 0.d0 + endif + +c exchange potential done, now calculate the correlation potential + + if (.not.donez) then + do 10 j = imin,imax + tempz(1,j) = zet(j) + 10 continue + call spline(r,imin+1,imax,tempz,z2) + donez = .true. + endif + gradz = deriv(r,tempz,z2,1,i,imin,imax) + d = db(1,i) + db(2,i) + if (d.gt.1.d-18) then + rs = (3.d0/(4.d0*pi*d))**onethi + uu = gradd(i)*gagd/(d**2*(2.d0*sk(i)*g(i))**3) + vv = lapld/(d*(2.d0*sk(i)*g(i))**2) + ww = gradd(i)*gradz/(d*(2.d0*sk(i)*g(i))**2) + call ldauc(rs,zet(i),ec,ecrs,eczet,uclcup,uclcdn) + call ggauc(rs,zet(i),t(i),uu,vv,ww,ec,ecrs,eczet,ucgaup, + j ucgadn) + ucup = uclcup + ucgaup + ucdn = uclcdn + ucgadn + else + ucdn = 0.d0 + ucup = 0.d0 + endif + uxcup = uxup + ucup + uxcdn = uxdn + ucdn + + return + end + 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 @@ + subroutine grabgr(r,gradup,graddn,i,imin,imax,done,gagd,gagup, + j gagdn) +c calculates grad(abs(grad(density))) +c input r : radial coordinate (array) +c input gradup : grad(density), spin up (array) +c input graddn : grad(density), spin down (array) +c input i : counter, i.e. current position = r(i) +c input imin : min value of i +c input imax : max value of i +c in/output done : true if abs(grad(density)) is splined +c output gagd : grad(abs(grad(density))) +c output gagup,gagdn : grad(abs(grad(density))), spin up and down + implicit logical (a-z) + logical done + double precision r,gradup,graddn,gagd,gagup,gagdn,temp,gag2,deriv + integer i,imin,imax,j + common/ggagag/temp,gag2 + dimension r(561),gradup(561),graddn(561) + dimension temp(2,561),gag2(2,561) + if (.not.done) then + do 10 j = imin,imax + temp(1,j) = dabs(gradup(j)) + temp(2,j) = dabs(graddn(j)) + 10 continue + call spline(r,imin+1,imax,temp,gag2) + done = .true. + endif + gagup = deriv(r,temp,gag2,1,i,imin,imax) + gagdn = deriv(r,temp,gag2,-1,i,imin,imax) + gagd = gagup + gagdn + return + 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 @@ + subroutine grad(r,db,i,imin,imax,done,gradd,gradup,graddn) +c grad calculates the derivative of db with respect to r, at +c position r(i). +c input r : radial coordinate (array) +c input db : spin-up and down densities (array) +c input i : counter, i.e. current position = r(i) +c input imin : min value of i +c input imax : max value of i +c in/output done : true if density is splined +c output gradd : grad(density) +c output gradup,graddn : grad(density), spin up and down + implicit logical (a-z) + logical done + double precision r,db,gradd,gradup,graddn,db2,deriv + integer i,imin,imax + dimension r(561),db(2,561),db2(2,561) + common/ggagra/db2 + if (.not.done) then + call spline(r,imin+1,imax,db,db2) + done = .true. + endif + gradup = deriv(r,db,db2,1,i,imin,imax) + graddn = deriv(r,db,db2,-1,i,imin,imax) + gradd = gradup + graddn + return + 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 @@ + program atom + implicit double precision (a-h,o-z) + dimension dval(2,561),nval(2,7,10),ddval(2,561),ndval(2,7,10) + dimension dcore(2,561),vhv(561),fpu(561) +c +c free atom program by m.p. summer 1985 (valence energy and core +c density are calculated) +c +c GGA implemented by T. Holmquist and U. Yxklinten. +c +c files used: +c 6: terminal output +c 22: density and potential output +c 33: density and potential input +c 44: potential and density double prec. output +c 46: potential and density double prec. input +c 55: control input +c 66: printer output +c 77: density (total and core) output (J.H.) +c + dimension r(561),veff(2,561),vc(561),vcold(561),vv(561) + dimension gr(561),lm(2),rnocc(2,7,10),ux1(561),ux2(561) + dimension u(561),roo(561),spl(561),nb(7) + dimension db(2,561),v(561),vold(2,561) + dimension snlo(561),wj(301),ekin(2) + dimension ebound(2,7,10),nbound(2,7),de(2,7,10) + dimension apu(561),bpu(561),cpu(561),dpu(561),nlp(2,7,10) + dimension epu(561) +c=================================================================== +c gga + dimension excgga(561),uxcup(561),uxcdn(561) + logical doned,donela,donegr,donez,donec +c gga +c=================================================================== + common/sc/gr,r,snlo,nbl + common/mess/wj,dx,nblock,jblock + common/pot/v + frs(x)=(3.d0/(4.d0*pi*x))**(1.d0/3.d0) + pi=4.d0*datan(1.d0) + pi2=pi/2.d0 + a=(4.d0/9.d0/pi)**(1.d0/3.d0) +c + open(22,file='adensout.dat',status='unknown') + open(33,file='adensin.dat',status='unknown') + open(44,file='apotout.dat',status='unknown') + open(46,file='apotin.dat',status='unknown') + open(55,file='atomctrl.dat',status='old') + open(66,file='aprtout.dat',status='unknown') + open(77,file='atomdens.dat',status='unknown') + write(6,*) '=== Its ===== Energy (Ha) ======' + call flush(6) + read(55,*)z,zion +c z : atomic number +c zion : ionicity +c + write(66,2) z,zion +2 format(/' atom number:',f5.0,' ionicity:',f5.0) + sf=4.d0*pi + read(55,*)jblock,nbl,c +c parameters of the hermann-skillmann mesh + read(55,*)fback,thresh,qsc +C fback : feedback +c thresh : error allowed for the bound state eigenenergy +c e.g. 0.00001 +c qsc : parameter for the screened green's function (0.005) + read(55,*)itmax,inopt,ipr,iout +c itmax : max. no. of iterations +c iopt : =0 starting potential generated; =1 starting potential +c read in; =2 starting potential read in from unit 46. +c (double precision format) +c ipr, iout : print out parameters +c +c set up the herman-skillman mesh +c + nblock=jblock + mesh=nblock*nbl+1 + n=mesh + mest=mesh + dx=c*0.0025d0 + en0=-0.01d0 + i=1 + r(i)=0.d0 + deltax=dx + do 251 j=1,nblock + do 241 jk=1,nbl + i=i+1 + 241 r(i)=r(i-1)+deltax + deltax=2.d0*deltax + 251 continue +c + read(55,*)ne,iys,ixc +c ne: no. bound states +c iys: =1 for spin compensated; =2 spin polarized +c ixc: = 1 b-h xc; =0 c-a xc + if(ixc.eq.1)write(66,2149) + if(ixc.eq.0)write(66,2148) + if(ixc.eq.2)write(66,2147) +2149 format(/' von barth - hedin xc') +2148 format(/' ceperley - alder xc') +2147 format(/' perdew - wang xc') + dxx=r(n)-r(n-1) + write(66,5)jblock,nbl,c + write(66,5849)dx,dxx,r(n) + 5 format(/' hermann-skillmann mesh',/,' blocks, nbl, c:',2(i5,','), + j f10.7) +5849 format(' first interval, last interval, final r:',2(f10.6,','), + j f10.6) + write(66,2312) thresh,qsc,fback +2312 format(/' energy eigenvalue threshold, screening parameter, ', + j 'feedback:',2(f12.6,','),f6.3) + write(66,9) + do 5273 i=1,7 +5273 nb(i)=0 + lmax=0 +9 format(//' initial bound state configuration',/, + j ' nlm energy occup. val.el. d-band el.') + zv=0.d0 + do 5595 ispin=1,iys + do 5595 ii=1,ne + read(55,*)nnlz,eb0,rnoc,nv,ndv +c +c nnlz : e.g. 100 +c eb0 : energy eigenvalue guess +c rnoc : occupation number +c nv : =1 when orbital is a valence orbital; =0 for core orbitals +c ndv : =1 when orbital is a d-valence orbital; =0 for other orbitals +c + nnn=nnlz/100 + lll=(nnlz-nnn*100)/10 + nnn=nnn-lll + if(nnn.gt.nb(lll+1))nb(lll+1)=nnn + if(lll.gt.lmax)lmax=lll + rnocc(ispin,lll+1,nnn)=rnoc + nval(ispin,lll+1,nnn)=nv + ndval(ispin,lll+1,nnn)=ndv + if(iys.eq.1)nval(2,lll+1,nnn)=nv + if(iys.eq.1)ndval(2,lll+1,nnn)=ndv + if(iys.eq.1)rnocc(2,lll+1,nnn)=rnoc + if(iys.eq.1)rnoc=rnoc*2 + write(66,19)nnlz,eb0,rnoc,nv,ndv + zv=zv+rnoc*(nv+ndv) +5595 ebound(ispin,lll+1,nnn)=eb0 + write(66,5120)zv +5120 format(/' number of valence electrons: ',f5.1) + 19 format(i6,e12.4,f7.2,i7,i10) + nb1=nbl+1 + iter=0 + itr=itmax-iout +c + 16 format(7(f12.5,1x)) + 17 format(/' charge and spin density profiles '/) + 18 format(1h0/' potentials vs. distance after ',i3,' iterations'/) +c +c tabulate screened green's function + do 10 i=1,n + 10 gr(i)=exp(-qsc*r(i)) +c +c integration weigths + do 121 i=1,nb1 + 121 wj(i)=(3.d0+(-1.d0)**i)/3.d0 + wj(1)=1.d0/3.d0 + wj(nb1)=1.d0/3.d0 +c +c initial values of the potentials + if(inopt.eq.1) goto 302 + if(inopt.eq.2) goto 306 +c + itt=0 +c thomas-fermi potential + do 30 i=2,n + x=r(i)/0.88534135d0*z**(1.d0/3.d0) + xx=sqrt(x) + vc(i)=-z/r(i)/(1.+0.02747d0*xx+1.243d0*x-0.1486d0*x*xx + j+0.2302d0*x*x+0.007298d0*x*x*xx+0.006944d0*x*x*x) + do 30 ispin=1,2 + 30 veff(ispin,i)=vc(i) + goto 311 +c read in an old potential for the input +302 read(33,2645)itt +2645 format(i3) +1645 format(i3,' z,ion:',2f4.0,' jblock,nbl,c:',2i5,f10.7) + do 303 i=1,n + 303 read(33,907) vc(i),veff(1,i),veff(2,i),du1,du2 + goto 311 + 306 read(46,2645) itt + do 304 i = 1, n + read(46,*) du1, vc(i), vve, du2 + veff(1,i) = vve + veff(2,i) = vve + 304 continue + 311 do 312 i=1,n + vcold(i)=vc(i) + do 312 ispin=1,2 + 312 vold(ispin,i)=veff(ispin,i) + 5555 format(e15.8) + 7771 format(/' initial potentials'/) + 7773 format(5f13.5) + if(iout.lt.-1)go to 1437 + write(66,7771) + do 7772 i=2,n,ipr + 7772 write(66,7773) r(i),vc(i),veff(1,i),veff(2,i) +1437 eold=0.d0 + etot=-1.d0 + itec=0 +c +c iteration +c + 100 iter=iter+1 +c write(6,*) 'NEW ITERATION' +c call flush(6) +c convergency check + if(abs(etot-eold).lt.5.d-5)itec=itec+1 + if(abs(etot-eold).lt.5.d-5.and.itec.eq.1)itmax=iter + eold=etot + if(iter-itmax)999,999,400 +999 itt=itt+1 + write(66,6147)itt + do 117 i=1,n + dval(2,i)=0.d0 + ddval(2,i)=0.d0 + dcore(1,i)=0.d0 + dcore(2,i)=0.d0 + dval(1,i)=0.d0 + 117 ddval(1,i)=0.d0 + 6147 format(///' ********************* iteration:', + 1 i4,' ***********************'/) + do 917 ispin=1,iys + do 116 i=1,n + vv(i)=veff(ispin,i) + v(i)=2*vv(i) + 116 db(ispin,i)=0.d0 + lm(ispin)=-1 + do 807 i=0,4 + ik=i + if(i)817,817,818 +817 do 819 jj=1,4 +819 u(jj)=r(jj)-z*r(jj)**2 + go to 822 +818 do 821 jj=1,4 +821 u(jj)=r(jj)**(i+1) +822 call schrhs(vv,0.d0,ik,u) + merkki=1 +c determine the number of bound states + ncross=0 + do 826 ii=2,n + if(merkki)823,823,824 +823 if(u(ii))826,826,825 +824 if(u(ii))825,826,826 +825 merkki=-merkki + ncross=ncross+1 +826 continue + dlo=(u(n)-u(n-1))*u(n) + if(dlo.ge.0)nbound(ispin,i+1)=ncross + if(dlo.lt.0)nbound(ispin,i+1)=ncross+1 + if(nbound(ispin,i+1).eq.0)go to 827 + lm(ispin)=i + write(66,678)i,nbound(ispin,i+1) + nbound(ispin,i+1)=min0(nbound(ispin,i+1),nb(i+1)) +678 format(' l = ',i4,',',i4,' bound states ') +807 continue +827 if(lm(ispin).lt.0.and.ispin.eq.2)go to 674 + if(lm(ispin).lt.0.and.ispin.eq.1)go to 917 + lm(ispin)=min0(lm(ispin),lmax) + lmm=lm(ispin) + do 918 i=0,lmm + nii=min0(nbound(ispin,i+1),8) + ik=i + do 918 ii=1,nii + if(rnocc(ispin,i+1,ii).lt.0.1d0)go to 918 + nn=i+ii + en=2.d0*ebound(ispin,i+1,ii) + if(en.ge.0.d0)en=en0 + en1=en + dde=de(ispin,i+1,ii) + if(iter.le.2)dde=0.d0 +c determine the bound state energy and eigenfunction + call scheq(z,en,ik,nn,mest,mesh,c,thresh,iflag,npr,dde) +c scheq operates in rydberg units + if(iter.ge.2)de(ispin,i+1,ii)=abs(en-en1) + if(iflag.eq.1) goto 400 + 163 ebound(ispin,i+1,ii)=en/2.d0 + nlp(ispin,i+1,ii)=npr + do 9188 ji=1,n + dval(ispin,ji)=dval(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/sf + j*nval(ispin,i+1,ii) + ddval(ispin,ji)=ddval(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/ + j sf*ndval(ispin,i+1,ii) + dcore(ispin,ji)=dcore(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/ + j sf*(1-ndval(ispin,i+1,ii))*(1-nval(ispin,i+1,ii)) + 9188 db(ispin,ji)=db(ispin,ji)+rnocc(ispin,i+1,ii)*snlo(ji)**2/sf + 918 continue + do 919 ji=2,n + dcore(ispin,ji)=dcore(ispin,ji)/r(ji)**2 + 919 db(ispin,ji)=db(ispin,ji)/r(ji)**2 + db(ispin,1)=db(ispin,2) + dcore(ispin,1)=dcore(ispin,2) + do 5739 ji=2,n + ddval(ispin,ji)=ddval(ispin,ji)/r(ji)**2 +5739 dval(ispin,ji)=dval(ispin,ji)/r(ji)**2 + dval(ispin,1)=dval(ispin,2) + ddval(ispin,1)=ddval(ispin,2) + 917 continue + if(iys.eq.2)go to 923 + do 921 i=1,n + dval(2,i)=dval(1,i) + ddval(2,i)=ddval(1,i) + dcore(2,i)=dcore(1,i) +921 db(2,i)=db(1,i) + lmm=lm(1) + lm(2)=lm(1) + do 922 i=0,lmm + nii=nbound(1,i+1) + nbound(2,i+1)=nii + do 922 ii=1,nii +922 ebound(2,i+1,ii)=ebound(1,i+1,ii) +923 continue + 8 format(' ',i6,' energy: ',f12.5,' iteration loops: ',i4) +c +c total bound state energy +c +c write(6,*) 'Total energy starts' +c call flush(6) + 661 eb=0.d0 + ebv=0.d0 + write(66,7496) +7496 format(//' bound states'/) + do 673 ispin=1,2 + lmm=lm(ispin) + do 673 i=0,lmm + nii=nbound(ispin,i+1) + do 673 j=1,nii + nn=i+j + nnlz=100*nn+10*i + eb=eb+ebound(ispin,i+1,j)*rnocc(ispin,i+1,j) + ebv=ebv+ebound(ispin,i+1,j)*rnocc(ispin,i+1,j)* + j (nval(ispin,i+1,j)+ndval(ispin,i+1,j)) + if(rnocc(ispin,i+1,j).lt.0.1d0) go to 673 + write(66,8) nnlz,ebound(ispin,i+1,j),nlp(ispin,i+1,j) + 673 continue + go to 679 +674 write(66,676) +676 format('0no bound states') +679 continue +c +c total charge and spin densities +c computing energy integrals +c +506 continue +c========================================= +c gga +c set the "done" controle variables to false in the beginning of +c each iteration + + if (ixc.eq.2) then + doned = .false. + donela = .false. + donegr = .false. + donez = .false. + donec = .false. + endif +c gga +c======================================== + do 660 i=2,n + roo(i)=db(1,i)+db(2,i) + rr=roo(i) +c When db = (0,0) then the spin-polarization, spl = 0, and not 0/0. + if (rr.gt.0.0000000001) then + spl(i)=(db(1,i)-db(2,i))/rr + else + spl(i)=0.0 + endif + x1=r(i)**2 + apu(i)=x1*veff(1,i)*db(1,i)*sf + bpu(i)=x1*veff(2,i)*db(2,i)*sf + if (ixc.eq.2) then +c================================================================ +c gga +c calculate the gga exchange-correlation energy + + call ggaexc(r,db,i,1,n,doned,excgga(i)) + cpu(i) = x1*rr*excgga(i)*sf +c gga +c================================================================ + else + cpu(i)=x1*rr*exc(rr,spl(i),ixc)*sf + endif + dpu(i)=x1*spl(i)*rr*sf + 660 continue + 26 format(' induced moment: ',f10.5) + call simpsh(apu,v1) + call simpsh(bpu,v2) + call simpsh(cpu,eexc) + call simpsh(dpu,smom) +c +c compute coulomb energy +c + cz=z + do 683 i=1,n + bpu(i)=roo(i)*r(i)**2*sf + dpu(i)=(dval(1,i)+dval(2,i))*r(i)**2*sf + apu(i)=(ddval(1,i)+ddval(2,i))*r(i)**2*sf + cpu(i)=roo(i)*(r(i)**2*vc(i)-z*r(i))*sf/2.d0 +683 continue + call simpsh(dpu,sum1) + call simpsh(apu,sum3) + call simpsh(bpu,sum2) + call simpsh(cpu,ec) + 24 format(' kin: ',2(e14.6,1x),' coul: ',e14.6,' exc: ',e14.6) + 25 format(/' total energy: ',e15.7) + write(66,192) sum2,sum1,sum3 + write(66,26) smom + ekin(1)=-v1 + ekin(2)=-v2 + etot=ekin(1)+ekin(2)+eb+ec+eexc + write(66,7453) +7453 format(/' energy terms') + write(66,622)eb + 622 format(' energy eigenvalue sum: ',e14.6) + write(66,24) ekin(1),ekin(2),ec,eexc + write(66,25) etot +c write(6,2573) itt,sum2,etot +c call flush(6) +c2573 format(' iter:',i4,' total ch:',f6.2,' total en:',f15.7) + write(6,2573) itt,etot + call flush(6) +2573 format(' ',i4,' ',f15.5) + + if(iter.ne.1 .and. iter.lt.itr) goto 167 + if(iout.lt.0)go to 167 + write(66,17) + 192 format(/' integr charges: total ',f10.7,' valence: ',2f10.7) + do 166 i=1,n,ipr + r22=r(i)*r(i) + db1=db(1,i) + db2=db(2,i) + dr=db1+db2 + dcc=dcore(1,i)+dcore(2,i) + dvv=dval(1,i)+dval(2,i)+ddval(1,i)+ddval(2,i) + ddb=db1-db2 +c166 write(66,1624) r(i),db1,db2,dval(i),ddval(i),dr,ddb + 166 write(66,1624) r(i),db1,db2,dr,dcc,dvv +c +c +c compute coulomb potential +c + 167 do 55 i=2,n + 55 vc(i)=r(i)*vc(i)+zion +c write(6,*) 'Coulomb potential' +c call flush(6) + zi=z-zion + vc(1)=-zi + call scrhs(roo,vc,zi,qsc,n) + do 50 i=2,n + 50 vc(i)=(vc(i)-zion)/r(i) +c +c set up the total potential +c + do 60 i=2,n + dr=roo(i) + vc(i)=(1.d0-fback)*vcold(i)+fback*vc(i) + vcold(i)=vc(i) + if (ixc.eq.2) then +c================================================================ +c gga +c calculate the gga exchange-correlation potential + + call ggauxc(r,db,spl,i,1,n,donela,donegr,donez, + j uxcup(i),uxcdn(i)) + ux1(i) = uxcup(i) + ux2(i) = uxcdn(i) +c gga +c================================================================ + else + ux1(i)=uxc(dr,spl(i),1,ixc) + ux2(i)=uxc(dr,spl(i),2,ixc) + endif + 6848 veff(1,i)=vc(i)+ux1(i) + veff(2,i)=vc(i)+ux2(i) + do 60 ispin=1,2 + veff(ispin,i)=(1.d0-fback)*vold(ispin,i)+fback*veff(ispin,i) + 60 vold(ispin,i)=veff(ispin,i) +c calculate the valence energy + do 5100 i=2,mesh + do 5110 j=1,mesh + apu(j)=0.d0 + if(i.le.j)apu(j)=(dval(1,j)+dval(2,j)+ddval(1,j)+ddval(2,j))* + j (r(j)**2/r(i)-r(j)) +5110 continue + call simpsh(apu,vp) +5100 vhv(i)=-vp*4.d0*pi+zv/r(i) + do 5130 i=1,mesh + x1=r(i)**2 + rr=db(1,i)+db(2,i) + spt=0.d0 + if(rr.gt.1.d-10)spt=(db(1,i)-db(2,i))/rr + rrv=dval(1,i)+dval(2,i)+ddval(1,i)+ddval(2,i) + spv=0.d0 + if(rrv.gt.1.d-10)spv=(dval(1,i)-dval(2,i)+ddval(1,i)-ddval(2,i)) + j /rrv + rrc=dcore(1,i)+dcore(2,i) + spc=0.d0 + if(rrc.gt.1.d-10)spc=(dcore(1,i)-dcore(2,i))/rrc + apu(i)=-0.5d0*x1*sf*rrv*vhv(i) + if (ixc.eq.2) then +c============================================================= +c gga +c calculate the gga exchange-correlation energy for core electrons + + if (rrc.lt.1.d-100) then + excgac = 0.d0 + else + call ggaexc(r,dcore,i,1,n,donec,excgac) + endif + bpu(i)=x1*rr*excgga(i)*sf + cpu(i)=-x1*rrc*excgac*sf + fpu(i)=(dcore(1,i)+dcore(2,i))*excgga(i)*x1*sf + dpu(i)=(-(dval(1,i)+ddval(1,i))*uxcup(i) + j -(dval(2,i)+ddval(2,i))*uxcdn(i))*sf*x1 +c gga +c================================================================== + else + bpu(i)=x1*rr*exc(rr,spt,ixc)*sf + cpu(i)=-x1*rrc*exc(rrc,spc,ixc)*sf + fpu(i)=(dcore(1,i)+dcore(2,i))*exc(rr,spt,ixc)*x1*sf + dpu(i)=(-(dval(1,i)+ddval(1,i))*uxc(rr,spt,1,ixc) + j -(dval(2,i)+ddval(2,i))*uxc(rr,spt,2,ixc))*sf*x1 + endif + epu(i)=apu(i)+bpu(i)+cpu(i)+dpu(i)+fpu(i) +5130 continue +c call simpsh(apu,ec) +c call simpsh(bpu,eext) +c call simpsh(fpu,eexx) +c call simpsh(cpu,eexc) +c call simpsh(dpu,eexv) +c etv=ebv+ec+eext+eexc+eexv + call simpsh(epu,etv) + etv = etv + ebv + write(66,5140)etv +5140 format(' valence energy:',e15.7) + if(iter.ne.1 .and. iter.lt.itr) go to 100 + if(iout.lt.0)go to 100 + write(66,18) itt + do 75 i=2,n,ipr + dr=roo(i) + 75 write(66,1624) r(i),vc(i),ux1(i),ux2(i),veff(1,i),veff(2,i) +1624 format(1x,f12.5,6e14.5) + goto 100 + 400 continue +c +c +c + do 1140 i=2,mesh + do 1130 j=1,mesh + apu(j)=0.d0 + if(i.le.j)apu(j)=(db(1,j)+db(2,j))*(r(j)**2/r(i)-r(j)) +1130 continue + call simpsh(apu,vp) +1140 vc(i)=-vp*sf + write(22,1645)itt,z,zion,jblock,nbl,c + write(44,1645)itt,z,zion,jblock,nbl,c + do 900 i=1,n + dd=db(1,i)+db(2,i) + dc=dcore(1,i)+dcore(2,i) + dddc = dd + dc + dv1=dval(1,i)+dval(2,i) + ddv1=ddval(1,i)+ddval(2,i) + vve = 0.5d00*(veff(1,i) + veff(2,i)) + write(44,*) r(i), vc(i), vve, dddc +c The line below writes total and core densities to atomdens.dat (J.H.) + write(77,906) r(i), 4*pi*dd*r(i)*r(i), 4*pi*dc*r(i)*r(i) + write(22,907)vc(i),veff(1,i),veff(2,i),dddc,r(i) + 900 continue + 907 format(6e15.7) +c900 write(22,906)vc(i),veff(1,i),veff(2,i),dd,dc +c900 write(22,906)vc(i),veff(1,i),veff(2,i),dd,dv1,ddv1 + 906 format(6e20.12) + write(6,*) '================================' + call flush(6) +c ieeer=ieee_flags('clear','exception','all',ieeeout) + close(6) + close(22) + close(33) + close(55) + close(66) + close(77) + stop + 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 @@ + subroutine laplac(r,gradup,graddn,i,imin,imax,done, + j lapl,laplup,lapldn) +c calculates laplace(density), i.e. (del^2)(density) +c spherical coordinates => (del^2)phi = 1/r^2*d/dr[r^2*d(phi)/dr] +c input r : radial coordinate (array) +c input gradup : grad(density), spin up (array) +c input graddn : grad(density), spin down (array) +c input i : counter, i.e. current position = r(i) +c input imin : min value of i +c input imax : max value of i +c in/output done : true if r^2*grad(density) is splined +c output lapl : laplace(density) +c output laplup,lapldn : laplace(density), spin up and down + implicit logical (a-z) + logical done + double precision r,gradup,graddn,lapl,laplup,lapldn,lapl2,temp + double precision rj2,r2,deriv + integer i,imin,imax,j + common/ggalap/temp,lapl2 + dimension r(561),gradup(561),graddn(561) + dimension lapl2(2,561),temp(2,561) + if (.not.done) then + do 10 j = imin,imax + rj2 = r(j)**2 + temp(1,j) = rj2*gradup(j) + temp(2,j) = rj2*graddn(j) + 10 continue + call spline(r,imin+1,imax,temp,lapl2) + done = .true. + endif + if (i.eq.imin) then + call laplac2(r,gradup,graddn,i+1,imin,imax,done,lapl,laplup, + j lapldn) + else + r2 = r(i)**2 + laplup = (deriv(r,temp,lapl2,1,i,imin,imax))/r2 + lapldn = (deriv(r,temp,lapl2,-1,i,imin,imax))/r2 + lapl = laplup + lapldn + endif + return + 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 @@ + subroutine laplac2(r,gradup,graddn,i,imin,imax,done, + j lapl,laplup,lapldn) + implicit logical (a-z) + logical done + double precision r,gradup,graddn,lapl,laplup,lapldn + integer i,imin,imax + dimension r(561),gradup(561),graddn(561) + call laplac(r,gradup,graddn,i+1,imin,imax,done,lapl,laplup, + j lapldn) + return + 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 @@ + subroutine ldaec(rs,zet,ec) +c uniform-gas correlation of perdew and wang 1991 +c calculates the local correlation energy within the lda approx. +c input rs : seitz radius +c input zet : relative spin polarization +c output ec : correlation energy per electron + implicit double precision (a-h,o-z) + data gam,fzz/0.5198421d0,1.709921d0/ + data thrd4/1.333333333333d0/ + f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam + call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0, + 1 0.49294d0,1.00d0,rs,eu,eurs) + call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0, + 1 0.62517d0,1.00d0,rs,ep,eprs) + call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0, + 1 0.49671d0,1.00d0,rs,alfm,alfrsm) +c alfm is minus the spin stiffness alfc + z4 = zet**4 + ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz + return + 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 @@ + subroutine ldauc(rs,zet,ec,ecrs,eczet,vcup,vcdn) +c uniform-gas correlation of perdew and wang 1991 +c calculates the local correlation potential within the lda approx. +c input rs : seitz radius +c input zet : relative spin polarization +c output ec : correlation energy +c output ecrs : derivative of ec with respect to rs +c output eczet : derivative of ec with respect to zet +c output vcup, vcdn : up- and down-spin potentials + implicit double precision (a-h,o-z) + data gam,fzz/0.5198421d0,1.709921d0/ + data thrd,thrd4/0.333333333333d0,1.333333333333d0/ + f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam + call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0, + 1 0.49294d0,1.00d0,rs,eu,eurs) + call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0, + 1 0.62517d0,1.00d0,rs,ep,eprs) + call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0, + 1 0.49671d0,1.00d0,rs,alfm,alfrsm) +c alfm is minus the spin stiffness alfc + z4 = zet**4 + ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz +c energy done. now the potential: + ecrs = eurs*(1.d0-f*z4)+eprs*f*z4-alfrsm*f*(1.d0-z4)/fzz + fz = thrd4*((1.d0+zet)**thrd-(1.d0-zet)**thrd)/gam + eczet = 4.d0*(zet**3)*f*(ep-eu+alfm/fzz)+fz*(z4*ep-z4*eu + 1 -(1.d0-z4)*alfm/fzz) + comm = ec -rs*ecrs/3.d0-zet*eczet + vcup = comm + eczet + vcdn = comm - eczet + return + 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 @@ +c ********************************************************************* + subroutine scheq(zz,en,lambda,nofl,kkk,mess,scf,thresh,iflag,npr + 1,de) + implicit double precision (a-h,o-z) +c subroutine scheq +c compute energy eigenvalue and wave function +c originally written by sherwood skillman +c rca laboratories, princeton, new jersey, spring 1961 +c modified by frank herman, summer 1961 +c further modified by richard kortum and paul kelly, lockheed +c research laboratories, palo alto, california, summer 1962 +c further modified by r.m. nieminen, otaniemi,spring 1978 +c and last but not least modified by m.p. winter 1979 + dimension qq(561),p(5),q(5),t(5),d(5) + common/sc/gr(561),r(561),snlo(561),nbl + common/pot/v(561) + imp=1 + nb1=nbl+1 + nmb=nb1/5 + if (de.lt.1.d-10)imp=0 + if(imp.eq.1)de=dmax1(de,-e/500.d0) + eg=0.d0 + z=zz + lam=lambda + nn=nofl + mesh=mess + c=scf + i0=0 + many = 150 + iflag=0 + 73 e=en + morev=0 + lessv=0 + emore=0.0d0 + eless=0.0d0 + more=0 + less=0 + mp=0 + nprint=0 + lamm=lam-1 + lamp=lam+1 + xlp=lamp + ndcr=nn-lamp + b=lam*lamp + oc=r(2) + h=oc + hsq=h*h + b3=(v(3)-v(2))/h-z/hsq + y=h+h + flps=4*lam+6 + slpt=6*lam+12 + elpt=8*lam+20 + a1=-z/xlp + ysq=y*y + b1=-z-z + ab1=a1*b1 + ab3=a1*b3 +c raise h and y to lam+1 + htl=h + ytl=y + if(lam)77,1102,1100 + 1100 do 1101 i=1,lam + htl=htl*h + 1101 ytl=ytl*y + 1102 h1=hsq + bohs=b/hsq + boh=b1/h + bth=b3*h + bq3=bohs+boh+bth + bq4=bohs/4.d0+boh/2.d0+bth+bth + epl=8+lam + fpl=5+lam + xifc=c*.21701389d-4 +c start outward integration + 10 nprint=nprint+1 + eps =e-eg + eg =e + if(many-nprint) 900,75,75 +900 if(mp.eq.2)go to 300 + write (6,901)nn,lam ,z + call flush(6) + 901 format (21h no convergence on,i4,i1,f4.0) + iflag=1 + en=0.d0 + npr=nprint + return + 77 nstop=7 + 777 write(66,770) nstop + 770 format(' error in scheq',i6) + en=0.d0 + iflag=1 + npr=nprint + return + 75 do 11 i=1,mesh + 11 snlo(i)=0.0d0 + if(nprint-1) 77,500,529 + 500 continue + do 502 i= 4,mesh + qq(i) = v(i)+b/(r(i)*r(i))-e + 502 continue + 516 m= mesh + do 520 i=4,mesh + if(qq(m)) 519,520,520 + 519 ik=m+1 + go to 525 + 520 m=m-1 + write(66,562)lam,qq(m+1),e +562 format(/' l: ',i5,' q: ',g15.6,' e: ',g15.6/) + 521 nstop =521 +c q is everywhere positive + go to 777 + 525 if(mesh-ik) 526,526,535 + 526 eps = qq(mesh-nbl) + e = e+eps + 529 continue + do 530 i=4,mesh + 530 qq(i) = qq(i)-eps + go to 516 + 535 continue + 14 ncross=0 + sig=1.0d0 + h=oc + y=h+h +c b= lam*(lam+1) +c b1= -2.d0*z + b2=3.0d0*z/h-e+2.0d0*v(2)-v(3) +c b3=(v(3)-v(2))/h -z/hsq +c a1= -z/(lam+1) + a2=(ab1+b2)/flps +c a2=(a1*b1+b2)/(4*lam+6) + a3=(a2*b1+a1*b2+b3)/slpt +c a3=(a2*b1+a1*b2+b3)/(6*lam+12) + a4=(a3*b1+a2*b2+ab3)/elpt +c a4=(a3*b1+a2*b2+a1*b3)/(8*lam+20) + p(3)=(1.0d0+h*(a1+h*(a2+h*(a3+h*a4))))*htl +c p(3)=(1.0d0+a1*h+a2*h**2+a3*h**3+a4*h**4)*h**(xl+1.0d0) + p(4)=(1.0d0+y*(a1+y*(a2+y*(a3+y*a4))))*ytl +c p(4)=(1.0d0+a1*y+a2*y**2+a3*y**3+a4*y**4)*y**(xl+1.0d0) + q(3)=bq3+b2 +c q(3)=(b+b1*h+b2*h**2+b3*h**3)/h**2 + q(4)=bq4+b2 +c q(4)=(b+b1*y+b2*y**2+b3*y**3)/y**2 + snlo(2)=p(3) + snlo(3)=p(4) + i=3 + dx=oc + h1=h**2 + h2=h1/12.0d0 + t(3)=p(3)*(1.0d0-h2*q(3)) + t(4)=p(4)*(1.0d0-h2*q(4)) + d(4)=t(4)-t(3) + ncount=3 + nint=2 + 15 i=i+1 +c if end of mesh is reached, modify trial eigenvalue + if(i-mesh) 16,3,3 + 3 if(ndcr-ncross) 32,33,33 +c return to begininning of outward integration if necessary + 16 q(5) =qq(i) + if(ik-i) 29,29,21 + 21 d(5)=d(4)+h1*q(4)*p(4) + t(5)=d(5)+t(4) + if(1.0d0-abs (h2*q(5))) 3,3,501 + 501 p(5)=t(5)/(1.0d0-h2*q(5)) + snlo(i) = p(5) + if(sig) 211,77,212 + 211 if(p(5)) 23,23,22 + 212 if(p(5)) 22,23,23 + 22 ncross=ncross+1 +c count changes in sign + sig=-sig + 23 ncount=ncount+1 + if(7-ncount)77,24,25 + 24 ncount=2 + 25 nint=nint+1 + if(nbl-nint)77,26,27 + 26 dx=dx+dx + h=dx + h1=h**2 + h2=h1/12.0d0 + nint=0 + t(5)=p(5)*(1.0d0-h2*q(5)) + t(3)=p(3)*(1.0d0-h2*q(3)) + d(5)=t(5)-t(3) + 27 do 28 k=1,4 + p(k)=p(k+1) + t(k)=t(k+1) + d(k)=d(k+1) + 28 q(k)=q(k+1) + go to 15 + 29 if(ncount-2)77,30,21 + 30 if(nint-4)21,21,31 +c matching radius has been reached going out +c if ndcr not equal to ncross,modify trial eigenvalue + 31 eigen=e + if(ndcr-ncross) 32,35,33 + 32 more=1 + mp=0 +c too many crossings, increase absf(e) + morev=morev+1 + if(morev-1) 50,53,52 + 50 nstop=50 + go to 777 + 52 if(e -emore) 53,54,54 + 53 emore=e + 54 if (less) 55,56,64 + 55 nstop=55 + go to 777 + 56 e=1.25d0*eg + go to 10 + 33 less=1 + mp=0 +c too few crossings, decrease abs (e) + lessv=lessv+1 + if(lessv-1) 57,60,59 + 57 nstop=57 + go to 777 + 59 if(eless- e) 60,61,61 + 60 eless=e + 61 if(more) 62,63,64 + 62 nstop=62 + go to 777 + 63 e=0.75d0*eg + go to 10 + 64 e=0.5d0*(emore+eless) + go to 10 + 35 if(abs (snlo(i-1))-abs (snlo(i-2))) 351,354,354 +c check to see that wave is in the damped region (absolute value +c decreasing and signs alike) + 351 if (p(5)) 352,21 ,353 + 352 if(snlo(i-2)) 401,21,21 + 353 if(snlo(i-2)) 21,21,401 + 354 if(1.0d+25 -abs (p(5)))33,33,21 +c large absolute value of p in what should be the damped region +c indicates too few peaks, decrease absf(e) +c now ndcr = ncross and matching radius lies in damped region + 401 imatch=i-2 + xmatch=r(i-2) + ppout=(t(4)-t(2)-0.5d0*(p(4)-p(2)))/h + s2=ppout/p(3) +c integration is by 8 applications of newton-cotes closed +c quadrature for five intervals on each block +c xifc =(5*h(block 1)/288)/2 ,h(1) =0.0025*scale factor + sum1=0.0d0 + xif=xifc + i=1 + value=0.0d0 + 36 mm=nmb + sum2=0.0d0 + xif=xif+xif + 37 y=value + value=snlo(i+5)**2 + sum2=sum2+19.d0*(value+y)+75.d0*(snlo(i+4)**2+snlo(i+1)**2) + 1 +50.0d0*(snlo(i+2)**2+snlo(i+3)**2) + i=i+5 + if (imatch-i) 77,39,371 + 371 mm=mm-1 + if(mm)77,38,37 + 38 sum1=sum2*xif+sum1 + go to 36 + 39 sum1= sum1+sum2*xif + 40 s1=sum1/p(3)**2 + pmatch=p(3) + if(nn-1)77,41,42 + 41 xinw=epl* xmatch +c for n =1, start inward integration at(8+lam)*xmatch or x max + go to 421 + 42 xinw=fpl*xmatch +c for n not=1, start at (5+lam)*xmatch or x max (end of mesh) + 421 do 44 i= nb1,mesh,nbl + if(xinw-r(i)) 43,43,44 + 43 kkk =i + go to 45 + 44 continue + kkk =mesh + 45 i =kkk + dx =r(i-1)-r(i) + h =dx + xif=0.17361111d-1*dx + hsq=h*h + hsq12=hsq/12.0d0 + q(3)= qq(i) + p(3)= exp (-r(i)*sqrt (q(3))) + 402 sum3=p(3)/q(3) + i=i-1 + q(4) =qq(i) + 404 p(4)=exp (-r(i)*sqrt (q(4))) + if (abs (p(4))-1.0d-35) 4041,4041,405 + 4041 kkk=kkk -nbl + if(kkk -imatch) 4042,4042,45 + 4042 write (5,4043)z ,nn,lam,kkk + 4043 format (6hoat z=,f6.0,6h nl =,i3,i1,7h kkk =,i5,22h is less tha + 1n imatch =,i5,44h inward integration will be tried at kkk+nbl) + kkk =kkk +nbl + p(4) = 1.5d-35 + p(3) = 1.0d-35 + 405 if(pmatch)102,77,103 + 102 p(3)=-p(3) + p(4)=-p(4) + 103 snlo(i+1)=p(3) + snlo(i)=p(4) + t(3)=p(3)*(1.0d0-hsq12 *q(3)) + t(4)=p(4)*(1.0d0-hsq12*q(4)) + d(4)=t(4)-t(3) + 104 do 106 m=2,nbl + i=i-1 + q(5) =qq(i) + d(5)=hsq*q(4)*p(4)+d(4) + t(5)=d(5)+t(4) + p(5)=t(5)/(1.0d0-hsq12*q(5)) + if(i-imatch+1)77,200,105 + 105 snlo(i)=p(5) + do 106 k=1,4 + p(k)=p(k+1) + t(k)=t(k+1) + d(k)=d(k+1) + 106 q(k)=q(k+1) + q(5) =qq(i-2) + d(5)=hsq*q(4)*p(4)+d(4) + t(5)=d(5)+t(4) + p(5)=t(5)/(1.0d0-hsq12*q(5)) + p(5)=1.09375d0*p(4)+0.2734375d0*p(5)-0.546875d0*p(3)+0.21875d0* + 1 p(2)-0.0390625d0*p(1) + i=i-1 + dx=dx/2.0d0 + q(5) =qq(i) + h=dx + hsq=h*h + hsq12=hsq/12.0d0 + t(5)=p(5)*(1.0d0-hsq12*q(5)) + t(4)=p(4)*(1.0d0-hsq12*q(4)) + d(5)=t(5)-t(4) + snlo(i)=p(5) + do 107 l=1,4 + p(l)=p(l+1) + t(l)=t(l+1) + d(l)=d(l+1) + 107 q(l)=q(l+1) + go to 104 +c matching radius has been reached coming in + 200 k=kkk + value=snlo(k)**2 + go to 202 + 2001 continue + 201 sum3=sum3+xif*sum4 + xif =xif*0.5d0 + 202 mm=nmb + sum4 =0.0d0 + 203 y=value + value=snlo(k-5)**2 + sum4=sum4+19.d0*(value+y)+75.d0*(snlo(k-1)**2+snlo(k-4)**2) + 1+50.0d0*(snlo(k-2)**2+snlo(k-3)**2) + k=k-5 + if(k-imatch) 77,2031,2030 + 2030 mm=mm-1 + if(mm) 77,2001,203 + 2031 sum3=sum3+xif*sum4 + 204 s3=sum3/p(4)**2 + ppin=(t(5)-t(3)-0.5d0*(p(5)-p(3)))/h + s4=ppin/p(4) + fe=s4-s2 + if(abs(fe).lt.1.d-08)go to 300 +c write(66,4711)mp,nprint,e,fe + ml=more*less +4711 format(' mp',i2,' iter: ',i4,' e: ',e12.6,' fe: ',e12.6) + if(mp.eq.2)go to 9120 + if(mp.eq.1)go to 9100 + mp=1 + if(imp.eq.0)de=-e/10.d0 + de=dmin1(de,-e/10.d0) + if(i0.gt.0)de=de/5**i0 + i0=i0+1 + if(ml.gt.0)de=abs(emore-eless)/10.d0 + if(e.gt.-1.d-35)de=1.d-7 + eold=e + feold=fe + if(fe.gt.0)e=e-de + if(fe.lt.0)e=e+de + go to 10 +9100 if(fe*feold.lt.0)go to 9110 + if(fe.gt.0.d0.and.imp.eq.0) de=-e/10.d0 + if(i0.gt.1.and.ml.gt.0)de=abs(emore-eless)/10.d0 + eold=e + feold=fe +9101 if(fe.lt.0d0)e=e+de + if(fe.gt.0d0)e=e-de + go to 10 +9110 continue +9111 mp=2 + fe1=feold + fe2=fe + e1=eold + e2=e + eold=e + go to 9130 +9120 if(fe1*fe.lt.0d0)e2=e + if(fe1*fe.lt.0d0)fe2=fe + if(fe2*fe.lt.0d0)e1=e + if(fe2*fe.lt.0d0)fe1=fe + eold=e +6174 format(' e1: ',e12.6,' fe1: ',e12.6,' e2: ',e12.6, + j' fe2: ',e12.6) +9130 e=(e1*fe2-e2*fe1)/(fe2-fe1) + if(abs((e2-e1)/e).lt.thresh)go to 300 + if(abs((e-eold)/e).lt.1d-06)go to 300 + go to 10 + 300 pop=pmatch/p(4) + do 302 j=imatch,kkk + 302 snlo(j)=snlo(j)*pop + sum1=0.0d0 + j=1 + xif=xifc + value=0.0d0 + 303 mm=nmb + xif=xif+xif + sum2=0.0d0 + 304 y=value + value=snlo(j+5)**2 + sum2=sum2+19.d0*(value+y)+75.d0*(snlo(j+4)**2+snlo(j+1)**2) + 1+50.d0*(snlo(j+2)**2+snlo(j+3)**2) + j=j+5 + mm=mm-1 + if(mm)77,305,304 + 305 sum1=sum1+xif*sum2 + if(kkk-j)77,307,303 + 307 c1=sqrt (sum1) + if(snlo(3))308,77,310 + 308 c1=-c1 +c +c include tail +c + 310 tail=snlo(mesh)**2/(2.d0*sqrt(abs(e))) + c1=c1+tail + do 311 i=1,kkk + 311 snlo(i)=snlo(i)/c1 + en=e + if(abs(en).lt.1.d-6) iflag=1 + npr=nprint + return + end +c ********************************************************************** + subroutine simpsh(ff,s) + implicit double precision (a-h,o-z) +c integrates the matrix ff on the herman-skillman mesh + common/mess/wj(301),dx,nblock,jblock + common/sc/gr(561),r(561),snlo(561),nbl + dimension ff(561) + nb1=nbl+1 + s=0.d0 + deltax=dx + do 10 j=1,jblock + do 11 jk=1,nb1 + i=(j-1)*nbl+jk + 11 s=s+ff(i)*wj(jk)*deltax + 10 deltax=2.d0*deltax + return + end +c ********************************************************************** + subroutine scrhs(roo,u,z,q,n) + implicit double precision (a-h,o-z) +c evaluates the screened poisson integral +c in the herman-skillman mesh + dimension roo(561),u(561),ss(561),apu(561) + common/sc/gr(561),r(561),snlo(561),nbl + pi=4.d0*atan(1.d0) + c=4.d0*pi + do 11 i=1,n + 11 ss(i)=-c*roo(i)*r(i)-q**2*u(i) + do 20 i=1,n + do 30 j=1,n + aa=gr(i)/gr(j) + if(j.gt.i) aa=1.d0/aa + ab=gr(i)*gr(j) + 30 apu(j)=(aa-ab)*ss(j) + call simpsh(apu,s) + 20 u(i)=-s/(2.d0*q)-z*gr(i) + return + end +c ********************************************************************** + function exc(r,s,ixc) + implicit double precision (a-h,o-z) +c ceperley alder perdew zunger +c or von barth hedin + data gp,bp1,bp2,gf,bf1,bf2/-.1423d0,1.0529d0,.3334d0,-.0843d0, + j1.3981d0,.2611d0/ + data ap,bp,cp,dp,af,bf,cf,df/.0311d0,-.048d0,.002d0,-.0116d0, + j.01555d0,-.0269d0,.0007d0,-.0048d0/ + if(r.lt.1.d-25)go to 100 + pi=4.d0*atan(1.d0) + if(s.gt.0.99999999d0)s=0.99999999d0 + if(s.lt.-0.99999999d0)s=-0.99999999d0 + sinv=(4.d0*pi*r/3.d0)**(1.d0/3.d0) + rs=1.d0/sinv + if(ixc.eq.1)go to 200 + if(rs.lt.1.d0)go to 10 + srs=sqrt(rs) + excp=gp/(1.d0+bp1*srs+bp2*rs) + excf=gf/(1.d0+bf1*srs+bf2*rs) + go to 20 +10 aa=log(rs) + excp=ap*aa+bp+cp*rs*aa+dp*rs + excf=af*aa+bf+cf*rs*aa+df*rs +20 f=((1.d0+s)**(4.d0/3.d0)+(1.d0-s)**(4.d0/3.d0)-2.d0)/ + 1 (2.d0**(4.d0/3.d0)-2.d0) + excf=excf-.5772521d0/rs + excp=excp-.4581653d0/rs + exc=excp+f*(excf-excp) + return +100 exc=0.d0 + return +200 x=s/2.d0+0.5d0 + d43=4.d0/3.d0 + rsf=rs/75.d0 + rsf2=rsf*rsf + rsf3=rsf2*rsf + rsp=rs/30.d0 + rsp2=rsp*rsp + rsp3=rsp2*rsp + fcf=(1.d0+rsf3)*log(1.d0+1.d0/rsf)+0.5d0*rsf-rsf2-1.d0/3.d0 + fcp=(1.d0+rsp3)*log(1.d0+1.d0/rsp)+0.5d0*rsp-rsp2-1.d0/3.d0 + epscp=-.0504d0*fcp + epscf=-.0254d0*fcf + epsxp=-.91633059d0/rs + cny=5.1297628d0*(epscf-epscp) + aa=.5d0**(1.d0/3.d0) + if(x.lt..000001d0) x=.000001d0 + if(x.gt..999999d0) x=.999999d0 + fx=(x**d43+(1.d0-x)**d43-aa)/(1.d0-aa) + exc=epsxp+epscp+fx*(cny+4.d0/3.d0*epsxp)/5.1297628d0 + exc=exc/2.d0 + return + end +c ********************************************************************** + function uxc(r,s,ispin,ixc) + implicit double precision (a-h,o-z) +c ceperley alder perdew zunger + data gp,bp1,bp2,gf,bf1,bf2/-.1423d0,1.0529d0,.3334d0,-.0843d0, + j1.3981d0,.2611d0/ + data ap,bp,cp,dp,af,bf,cf,df/.0311d0,-.048d0,.002d0,-.0116d0, + j.01555d0,-.0269d0,.0007d0,-.0048d0/ + if(r.lt.1.d-35)go to 100 + pi=4.d0*atan(1.d0) + sinv=(4.d0*pi*r/3.d0)**(1.d0/3.d0) + rs=1.d0/sinv + if(ixc.eq.1)go to 200 + if(rs.lt.1.d0)go to 10 + srs=sqrt(rs) + excp=gp/(1.d0+bp1*srs+bp2*rs) + excf=gf/(1.d0+bf1*srs+bf2*rs) + uxcp=excp*(1.d0+7.d0/6.d0*bp1*srs+4.d0/3.d0*bp2*rs) + j/(1.d0+bp1*srs+bp2*rs) + uxcf=excf*(1.d0+7.d0/6.d0*bf1*srs+4.d0/3.d0*bf2*rs) + j/(1.d0+bf1*srs+bf2*rs) + go to 20 +10 aa=log(rs) + excp=ap*aa+bp+cp*rs*aa+dp*rs + excf=af*aa+bf+cf*rs*aa+df*rs + uxcp=ap*aa+(bp-ap/3.d0)+2.d0/3.d0*cp*rs*aa+(2.d0*dp-cp)*rs/3.d0 + uxcf=af*aa+(bf-af/3.d0)+2.d0/3.d0*cf*rs*aa+(2.d0*df-cf)*rs/3.d0 +20 f=((1.d0+s)**(4.d0/3.d0)+(1.d0-s)**(4.d0/3.d0)-2.d0)/ + j (2.d0**(4.d0/3.d0)-2.d0) + ddf=4.d0/3.d0*((1.d0+s)**(1.d0/3.d0)-(1.d0-s)**(1.d0/3.d0)) + j /(2.d0**(4.d0/3.d0)-2.d0) + uxc=uxcp+f*(uxcf-uxcp)+(excf-excp)*(3.d0-2.d0*ispin-s)*ddf + j -.6108871d0/rs*(1.d0+(3.d0-2.d0*ispin)*s)**(1.d0/3.d0) + return +100 uxc=0.d0 + return +200 x=s/2.d0+0.5d0 + d43=4.d0/3.d0 + xx=0.5d0-s/2.d0 + rsf=rs/75.d0 + rsf2=rsf*rsf + rsf3=rsf2*rsf + rsp=rs/30.d0 + rsp2=rsp*rsp + rsp3=rsp2*rsp + fcf=(1.d0+rsf3)*log(1.d0+1.d0/rsf)+0.5d0*rsf-rsf2-1.d0/3.d0 + fcp=(1.d0+rsp3)*log(1.d0+1.d0/rsp)+0.5d0*rsp-rsp2-1.d0/3.d0 + epscp=-.0504d0*fcp + epscf=-.0254d0*fcf + epsxp=-.91633059d0/rs + cny=5.1297628d0*(epscf-epscp) + aa=.5d0**(1.d0/3.d0) + if(x.lt..000001d0) x=.000001d0 + if(xx.lt..000001d0) xx=.000001d0 + if(x.gt..999999d0) x=.999999d0 + if(xx.gt..999999d0) xx=.999999d0 + ars=-1.22177412d0/rs+cny + brs=-0.0504d0*log(1.d0+30.d0/rs)-cny + trx1=(2.d0*x)**(1.d0/3.d0) + trx2=(2.d0*xx)**(1.d0/3.d0) + if(ispin.eq.1)vxc=ars*trx1+brs + if(ispin.eq.2)vxc=ars*trx2+brs + uxc=vxc/2.d0 + return + end +c ************************************************************ + subroutine schrhs(v,k,l,ukl) + implicit double precision (a-h,o-z) +c integrates the radial schrodinger equation +c on the herman-skillman mesh + double precision k + dimension v(561),ukl(561),y(561) + common/mess/wj(301),dx,nblock,jblock + common/sc/gr(561),r(561),snlo(561),nbl + sd(i)=(2.d0*v(i)-k**2+l*(l+1)/r(i)**2)*ukl(i) + sdd(i)=(2.d0*v(i)-k**2+l*(l+1)/r(i)**2)*y(i) +c initial values have been stored at ukl(1)...ukl(4) + nb1=nbl+1 + hh=dx + do 10 i=5,nb1 + ukl(i)=ukl(i-1)+ukl(i-3)-ukl(i-4) + 1+hh**2/4.d0*(5.d0*sd(i-1)+2.d0*sd(i-2)+5.d0*sd(i-3)) + 10 ukl(i)=2.d0*ukl(i-1)-ukl(i-2)+ + 1hh**2/12.d0*(sd(i)+10.d0*sd(i-1)+sd(i-2)) +c set initial values for the next block + do 20 j=2,jblock + hh=2.d0*hh + jj=(j-1)*nbl + y(jj+1)=ukl(jj+1) + y(jj)=ukl(jj-1) + y(jj-1)=ukl(jj-3) + y(jj-2)=ukl(jj-5) + do 30 jk=2,nb1 + i=jj+jk + y(i)=y(i-1)+y(i-3)-y(i-4)+ + 1hh**2/4.d0*(5.d0*sdd(i-1)+2.d0*sdd(i-2)+5.d0*sdd(i-3)) + y(i)=2.d0*y(i-1)-y(i-2)+ + 1hh**2/12.d0*(sdd(i)+10.d0*sdd(i-1)+sdd(i-2)) + 30 ukl(i)=y(i) + 20 continue + return + 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 @@ + subroutine spline(r,start,n,db,db2) +c spline calculates the cubic spline interpolation of the density +c together with subroutine splint. +c the main ideas are "stolen" from "numerical recipes", cambridge +c university press (1992). +c input r : position coordinate (array) +c input start : index, r(start) = starting point of the spline +c input n : index, r(n) = r_max +c input db : spin up and down density. (array) +c output db2 : second derivative of db (array) + implicit logical (a-z) + double precision r,db,db2,u,sig,p,qn,un + integer spin,start,n,i + dimension r(561),db(2,561),db2(2,561),u(561) + do 100 spin = 1,2 + db2(spin,start) = 0.d0 + u(start) = 0.d0 + do 10 i = start+1,n-1 + sig = (r(i)-r(i-1))/(r(i+1)-r(i-1)) + p = sig*db2(spin,i-1)+2.d0 + db2(spin,i) = (sig-1.d0)/p + u(i) = (6.d0*((db(spin,i+1)-db(spin,i))/(r(i+1)-r(i))- + j (db(spin,i)-db(spin,i-1))/(r(i)-r(i-1)))/ + j (r(i+1)-r(i-1))-sig*u(i-1))/p + 10 continue + qn = 0.d0 + un = 0.d0 + db2(spin,n) = (un-qn*u(n-1))/(qn*db2(spin,n-1)+1.d0) + do 20 i = n-1,start,-1 + db2(spin,i) = db2(spin,i)*db2(spin,i+1)+u(i) + 20 continue + 100 continue + return + 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 @@ + subroutine splint(r,db,db2,spin,start,n,ri,dbi) +c splint calculates the cubic spline interpolation of the density +c together with subroutine spline. +c the main ideas are "stolen" from "numerical recipes", cambridge +c university press (1992). +c input r : position coordinate (array) +c input db : spin up and down density. (array) +c input db2 : second derivative of db (array) +c input spin : 1 if spin up, -1 if spin down +c input start : starting point of spline = r(start) +c input n : index, r(n) = r_max +c input ri : position of interpolation +c output dbi : interpolated value of db + implicit logical (a-z) + integer spin,spinn,n,klo,khi,k,start + double precision r,db,db2,ri,dbi,h,a,b + dimension r(561),db(2,561),db2(2,561) + spinn = spin + if (spinn.eq.-1) spinn = 2 + klo = start + khi = n + 10 if (khi-klo.gt.1) then + k = (khi+klo)/2 + if (r(k).gt.ri) then + khi = k + else + klo = k + endif + goto 10 + endif + h = r(khi)-r(klo) + a = (r(khi)-ri)/h + b = (ri-r(klo))/h + dbi = a*db(spinn,klo)+b*db(spinn,khi)+((a**3-a)* + j db2(spinn,klo)+(b**3-b)*db2(spinn,khi))*(h**2)/6.d0 + return + end -- cgit v1.2.3