mirror of
https://github.com/pfloos/quack
synced 2024-06-18 19:25:31 +02:00
45 lines
1.2 KiB
Fortran
45 lines
1.2 KiB
Fortran
subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
|
|
|
|
! Compute the hybrid exchange energy for individual states
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: DFA
|
|
integer,intent(in) :: nEns
|
|
double precision,intent(in) :: wEns(nEns)
|
|
integer,intent(in) :: nGrid
|
|
double precision,intent(in) :: weight(nGrid)
|
|
double precision,intent(in) :: rhow(nGrid)
|
|
double precision,intent(in) :: drhow(ncart,nGrid)
|
|
double precision,intent(in) :: rho(nGrid)
|
|
double precision,intent(in) :: drho(ncart,nGrid)
|
|
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: Pw(nBas,nBas)
|
|
double precision,intent(in) :: P(nBas,nBas)
|
|
|
|
! Output variables
|
|
|
|
double precision :: Ex
|
|
|
|
! Select correlation functional
|
|
|
|
select case (DFA)
|
|
|
|
case (1)
|
|
|
|
call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
|
|
|
|
case default
|
|
|
|
call print_warning('!!! Hybrid exchange individual energy not available !!!')
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine unrestricted_hybrid_exchange_individual_energy
|