mod_mkxcpe Module
Exchange correlation potential making use of GGA, the parametrization is given by the PW91 functional
Uses
-
- mod_datatypes
Subroutines
public subroutine mkxcpe(nspin, ir, np, l1max, rv, rholm, vxcp, excp, thet, ylm, dylmt1, dylmt2, dylmf1, dylmf2, dylmtf, drrl, ddrrl, drrul, ddrrul, irmd, lmpotd)
- License
- Category
- xc-potential, potential, KKRhost
P W 9 1
e x c h a n g e
c o r r e l a t i o n
f u n c t i o n a l
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | ir | |||
| integer, | intent(in) | :: | np | |||
| integer, | intent(in) | :: | l1max |
lmax + 1 |
||
| 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) | :: | thet | ||
| 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) | :: | dylmt2 | ||
| 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 |