2020-03-31 22:15:45 +02:00
|
|
|
subroutine restricted_elda_correlation_individual_energy(aMFL,nGrid,weight,rhow,rho,Ec)
|
2020-03-15 22:37:40 +01:00
|
|
|
|
|
|
|
! Compute LDA correlation individual energy of 2-glomium for various states
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
2020-03-31 22:15:45 +02:00
|
|
|
double precision,intent(in) :: aMFL(3)
|
2020-03-15 22:37:40 +01:00
|
|
|
integer,intent(in) :: nGrid
|
|
|
|
double precision,intent(in) :: weight(nGrid)
|
|
|
|
double precision,intent(in) :: rhow(nGrid)
|
|
|
|
double precision,intent(in) :: rho(nGrid)
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
integer :: iG
|
|
|
|
double precision :: r
|
|
|
|
double precision :: rI
|
|
|
|
double precision :: ec_p,dFcdr
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
double precision,intent(out) :: Ec
|
|
|
|
|
|
|
|
! Compute eLDA correlation potential
|
|
|
|
|
|
|
|
Ec = 0d0
|
|
|
|
|
|
|
|
do iG=1,nGrid
|
|
|
|
|
2020-03-31 12:39:26 +02:00
|
|
|
r = max(0d0,rhow(iG))
|
2020-03-15 22:37:40 +01:00
|
|
|
rI = max(0d0,rho(iG))
|
|
|
|
|
2020-07-06 15:42:21 +02:00
|
|
|
if(r > threshold .or. rI > threshold) then
|
2020-03-15 22:37:40 +01:00
|
|
|
|
2020-03-31 22:15:45 +02:00
|
|
|
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
2020-03-15 22:37:40 +01:00
|
|
|
|
2020-03-31 22:15:45 +02:00
|
|
|
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
|
|
|
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
2020-03-15 22:37:40 +01:00
|
|
|
dFcdr = ec_p*dFcdr/(6d0*r)
|
|
|
|
|
2020-03-30 23:51:47 +02:00
|
|
|
Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
|
2020-03-15 22:37:40 +01:00
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
end do
|
|
|
|
|
|
|
|
end subroutine restricted_elda_correlation_individual_energy
|