mirror of
https://github.com/pfloos/quack
synced 2024-09-01 17:13:45 +02:00
48 lines
1.1 KiB
Fortran
48 lines
1.1 KiB
Fortran
|
subroutine one_electron_density(nGrid,nBas,P,AO,dAO,rho,drho)
|
||
|
|
||
|
! Calculate one-electron density
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
integer,intent(in) :: nGrid
|
||
|
integer,intent(in) :: nBas
|
||
|
double precision,intent(in) :: P(nBas,nBas)
|
||
|
double precision,intent(in) :: AO(nBas,nGrid)
|
||
|
double precision,intent(in) :: dAO(3,nBas,nGrid)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: ixyz,iG,mu,nu
|
||
|
double precision,external :: trace_matrix
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: rho(nGrid)
|
||
|
double precision,intent(out) :: drho(3,nGrid)
|
||
|
|
||
|
rho(:) = 0d0
|
||
|
do iG=1,nGrid
|
||
|
do mu=1,nBas
|
||
|
do nu=1,nBas
|
||
|
rho(iG) = rho(iG) + AO(mu,iG)*P(mu,nu)*AO(nu,iG)
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
drho(:,:) = 0d0
|
||
|
do ixyz=1,3
|
||
|
do iG=1,nGrid
|
||
|
do mu=1,nBas
|
||
|
do nu=1,nBas
|
||
|
drho(ixyz,iG) = drho(ixyz,iG) &
|
||
|
+ P(mu,nu)*(dAO(ixyz,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(ixyz,nu,iG))
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
|
||
|
end subroutine one_electron_density
|