mod_vxcdrv_kkrimp Module
Driver for the exchange-correlation potential and energy calculation. It wraps
all the different exchange-correlation potentials and make sure to call the
appropriate subroutines depending on the type of exchange correlation potential
indicated in the inputcard
Subroutines
public subroutine VXCDRV(EXC, KTE, NSPIN, NATOM, density, VONS, CELL, kshape, GAUNTSHAPE, shapefun, LMAXD, LPOTD, LMPOTD, LMXSPD, nrmaxd, lmaxatom, INS)
- License
- Category
- xc-potential, KKRimp
D r i v e r
f o r
t h e
e x c h a n g e - c o r r e l a t i o n
p o t e n t i a l
a n d
e n e r g y
c a l c u l a t i o n
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | EXC(0:LPOTD,NATOM) | ||||
| integer | :: | KTE | ||||
| integer | :: | NSPIN | ||||
| integer | :: | NATOM | ||||
| type(DENSITY_TYPE) | :: | density(natom) | ||||
| double precision | :: | VONS(nrmaxd,LMPOTD,NSPIN,NATOM) | ||||
| type(CELL_TYPE) | :: | CELL(NATOM) | ||||
| integer | :: | kshape | ||||
| type(gauntshape_type) | :: | GAUNTSHAPE(LMAXD) | ||||
| type(shapefun_type) | :: | shapefun(natom) | ||||
| integer | :: | LMAXD | ||||
| integer | :: | LPOTD | ||||
| integer | :: | LMPOTD | ||||
| integer | :: | LMXSPD | ||||
| integer | :: | nrmaxd | ||||
| integer | :: | lmaxatom(natom) | ||||
| integer | :: | INS |