mod_vxcdrv 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, kxc, lpot, nspin, nstart, nend, rho2ns, vons, r, drdi, a, irws, ircut, ipan, ntcell, kshape, gsh, ilm, imaxsh, ifunm, thetas, lmsp)
- License
- Category
- xc-potential, KKRhost
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 | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(inout), | dimension(0:lpotd, *) | :: | exc |
xc-energy |
|
| integer, | intent(in) | :: | kte |
Calculation of the total energy On/Off (1/0) |
||
| integer, | intent(in) | :: | kxc |
Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91 |
||
| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | nstart | |||
| integer, | intent(in) | :: | nend | |||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd, natypd, *) | :: | rho2ns |
radial density |
|
| real(kind=dp), | intent(inout), | dimension(irmd, lmpotd, *) | :: | vons |
output potential (nonspherical VONS) |
|
| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | r |
Set of real space vectors (in a.u.) |
|
| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | drdi |
Derivative dr/di |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | a | ||
| integer, | intent(in), | dimension(*) | :: | irws |
R point at WS radius |
|
| integer, | intent(in), | dimension(0:ipand, *) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in), | dimension(*) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension(*) | :: | ntcell |
Index for WS cell |
|
| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
| real(kind=dp), | intent(in), | dimension(*) | :: | gsh | ||
| integer, | intent(in), | dimension(ngshd, 3) | :: | ilm | ||
| integer, | intent(in), | dimension(0:lmpotd) | :: | imaxsh | ||
| integer, | intent(in), | dimension(natypd, *) | :: | ifunm | ||
| real(kind=dp), | intent(in), | dimension(irid, nfund, *) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
| integer, | intent(in), | dimension(natypd, *) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |