Evaluation of approximate XC functionals
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| Subroutine | Description | The routine at work ... | Author, Creation date |
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| corlsd | uniform-gas correlation of Perdew and Wang 1991 | missing! | Perdew and Wang, 1991 |
| corpbe2 | H,DVCUP,DVCDN) Official PBE correlation code. | missing! | K. Burke, May 14, 1996. |
| corpw91 | DVCUP,DVCDN) pw91 CORRELATION, modified by K. Burke to put all arguments | missing! | modified by K. Burke, 10.18.99 |
| easypbe | is a driver for the PBE subroutines, using simple inputs | missing! | K. Burke, May 14, 1996, modified April 7, |
| evalgga | evaluates an unpolarized GGA energy, once dens and grad have already been filled in; which one is determined by the function func. | missing! | Kieron Burke, 8.14.99 |
| exch | GGA91 Exchange for a spin-unpolarized electronic system | missing! | Kieron Burke |
| exchb | BECKE88 Exchange for a spin-unpolarized electronic system | missing! | ? |
| exchpbe | PBE Exchange for a spin-unpolarized electronic system | missing! | K Burke's modification of PW91 codes, May 14, 1996 |
| gcor | called by subroutine CORLSD | missing! | ? |
| gcor2 | slimmed down version of GCOR used in PW91 routines, to interpolate LSD correlation energy, as given by (10) of J. P. Perdew and Y. Wang, Phys. Rev. B { 45}, 13244 (1992). | missing! | K. Burke, May 11, 1996. |
| ggalam | calculates and outputs (to eclam.d) the exact lambda decomposition of a given approximate GGA, denoted by ngga | missing! | Kieron Burke, 8.14.99 |
| lyp | calculation of unpolarized LYP correlation energy and potential. | missing! | ? |
| scalegga | is a driver for the PBE subroutines, using simple inputs and allowing the density to be scaled by gam | missing! | Kieron Burke, 9.20.99 |
Last Modified: January 14, 2000
Heiko Appel, email:
appel@physics.rutgers.edu