mirror of
https://github.com/pfloos/quack
synced 2024-06-17 18:55:28 +02:00
86 lines
2.4 KiB
Fortran
86 lines
2.4 KiB
Fortran
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
|
ERI,Pw,P,rhow,drhow,rho,drho,Cx_choice,doNcentered,kappa,Ex)
|
|
|
|
! Compute the exchange individual energy
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: rung
|
|
integer,intent(in) :: DFA
|
|
logical,intent(in) :: LDA_centered
|
|
integer,intent(in) :: nEns
|
|
double precision,intent(in) :: wEns(nEns)
|
|
double precision,intent(in) :: aCC_w1(3)
|
|
double precision,intent(in) :: aCC_w2(3)
|
|
integer,intent(in) :: nGrid
|
|
double precision,intent(in) :: weight(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)
|
|
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) :: Cx_choice
|
|
logical,intent(in) :: doNcentered
|
|
double precision,intent(in) :: kappa
|
|
|
|
! Local variables
|
|
|
|
double precision :: ExLDA
|
|
double precision :: ExGGA
|
|
double precision :: ExMGGA
|
|
double precision :: ExHF
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ex
|
|
|
|
select case (rung)
|
|
|
|
! Hartree calculation
|
|
|
|
case(0)
|
|
|
|
Ex = 0d0
|
|
|
|
! LDA functionals
|
|
|
|
case(1)
|
|
|
|
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
|
|
rhow,rho,Cx_choice,doNcentered,kappa,ExLDA)
|
|
|
|
Ex = ExLDA
|
|
|
|
! GGA functionals
|
|
|
|
case(2)
|
|
|
|
call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
|
|
|
|
Ex = ExGGA
|
|
|
|
! MGGA functionals
|
|
|
|
case(3)
|
|
|
|
call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA)
|
|
|
|
Ex = ExMGGA
|
|
|
|
! Hybrid functionals
|
|
|
|
case(4)
|
|
|
|
! call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
|
|
call print_warning('!!! Individual energies NYI for Hybrids !!!')
|
|
|
|
end select
|
|
|
|
end subroutine unrestricted_exchange_individual_energy
|