summaryrefslogtreecommitdiff
path: root/src/labat/gga.f
diff options
context:
space:
mode:
Diffstat (limited to 'src/labat/gga.f')
-rw-r--r--src/labat/gga.f45
1 files changed, 45 insertions, 0 deletions
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 @@
1c*****************************************************************
2c*****************************************************************
3c*****************************************************************
4c GGA
5c The Generalized Gradient Approximation
6
7c GGA is a way to improve the local spin density approximation
8c by adding nonlocal gradients in the evaluation of the exchange-
9c correlation energy and potential. These functions and subroutines
10c are based on programs made by John Perdew, Tulane University,
11c New Orleans, Louisiana, USA. Email: PY03APF%music.tcs.tulane.edu
12c The modifications necessary to fit them to the atom program was
13c made by Tomas Holmquist 1993 (so now you know who to blame).
14c Email: tomash@fy.chalmers.se
15c A more thorough description of the GGA used may be found in
16c J.P. Perdew et al, Phys. Rev. B (46) 1992 pp. 6671-6687.
17
18c The GGA package is:
19
20c function deriv
21c subroutine grad
22c subroutine grabgr
23c subroutine laplac
24c subroutine spline
25c subroutine splint
26c subroutine ggaexc
27c subroutine exchen
28c subroutine ldaec
29c subroutine gcor
30c subroutine ggaec
31c subroutine ggauxc
32c subroutine exchpt
33c subroutine ldauc
34c subroutine ggauc
35
36c The grad, grabgr, and laplace subroutines uses the function deriv
37c to calculate different derivatives with respect to the radial
38c coordinate r. Spline and splint calculates the cubic spline
39c interpolation which is used in function deriv.
40c The two main subprograms, ggaexc and ggauxc, calculates
41c the exchange-correlation energy and potential respectively.
42c The other subroutines are modified versions of Perdew's program.
43
44c*****************************************************************
45c*****************************************************************