mkxcpe2 Subroutine
- M. Ogura
-
- xc-potential, potential, KKRhost
- 93 statements
- Source File
public subroutine mkxcpe2(ir, np, rv, rholm, vxcp, excp, ylm, dylmt1, dylmf1, dylmf2, dylmtf, drrl, ddrrl, drrul, ddrrul, irmd, lmpotd, lmmax0d, use_sol)
Exchange correlation potential making use of GGA, the parametrization is given
by the PBE functional
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ir | |||
| integer, | intent(in) | :: | np | |||
| real(kind=dp), | intent(in) | :: | rv | |||
| real(kind=dp), | intent(in), | dimension(lmpotd, 2) | :: | rholm |
l,m decomposed charge density |
|
| real(kind=dp), | intent(inout), | dimension(ijd,2) | :: | vxcp |
XC-potential |
|
| real(kind=dp), | intent(inout), | dimension(ijd) | :: | excp |
XC-energy |
|
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | ylm |
real spherical harmonic to a given l,m |
|
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmt1 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmf1 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmf2 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmtf | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | drrl | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | ddrrl | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | drrul | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | ddrrul | ||
| integer, | intent(in) | :: | irmd |
Maximum number of radial points |
||
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
||
| integer, | intent(in) | :: | lmmax0d |
(LMAX+1)^2 |
||
| logical, | intent(in) | :: | use_sol |
use_sol=0 -> PBE, use_sol=1 -> PBEsol |