mirror of
https://github.com/pfloos/quack
synced 2024-06-02 19:35:33 +02:00
46 lines
1.0 KiB
Fortran
46 lines
1.0 KiB
Fortran
subroutine gradient_density(nGrid,nBas,P,AO,dAO,drho)
|
|
|
|
! Calculate gradient of the one-electron density
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
double precision,parameter :: thresh = 1d-15
|
|
|
|
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(ncart,nBas,nGrid)
|
|
|
|
! Local variables
|
|
|
|
integer :: ixyz,iG,mu,nu
|
|
double precision,external :: trace_matrix
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: drho(ncart,nGrid)
|
|
|
|
drho(:,:) = 0d0
|
|
do iG=1,nGrid
|
|
do mu=1,nBas
|
|
do nu=1,nBas
|
|
do ixyz=1,ncart
|
|
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
|
|
|
|
! do iG=1,nGrid
|
|
! do ixyz=1,ncart
|
|
! if(abs(drho(ixyz,iG)) < thresh) drho(ixyz,iG) = thresh
|
|
! enddo
|
|
! enddo
|
|
|
|
end subroutine gradient_density
|