2019-03-13 11:07:31 +01:00
|
|
|
subroutine density(nGrid,nBas,P,AO,rho)
|
|
|
|
|
|
|
|
|
|
! Calculate 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)
|
|
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
|
|
integer :: iG,mu,nu
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
double precision,intent(out) :: rho(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
|
|
|
|
|
|
2020-10-14 15:07:35 +02:00
|
|
|
do iG=1,nGrid
|
|
|
|
|
rho(iG) = max(0d0,rho(iG))
|
|
|
|
|
enddo
|
2019-03-13 11:07:31 +01:00
|
|
|
|
|
|
|
|
end subroutine density
|
