mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:48 +01:00
44 lines
1.1 KiB
Fortran
44 lines
1.1 KiB
Fortran
|
subroutine density_matrix(nBas,nEns,nO,c,P)
|
||
|
|
|
||
|
|
! Calculate density matrices
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
include 'parameters.h'
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: nBas
|
||
|
|
integer,intent(in) :: nEns
|
||
|
|
integer,intent(in) :: nO(nspin)
|
||
|
|
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
integer :: ispin
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: P(nBas,nBas,nspin,nEns)
|
||
|
|
|
||
|
|
! Ground state density matrix
|
||
|
|
|
||
|
|
do ispin=1,nspin
|
||
|
|
P(:,:,ispin,1) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||
|
|
end do
|
||
|
|
|
||
|
|
! Singly-excited state density matrix
|
||
|
|
|
||
|
|
P(:,:,1,2) = matmul(c(:,1:nO(1)-1,1),transpose(c(:,1:nO(1)-1,1))) &
|
||
|
|
+ matmul(c(:,nO(1)+1:nO(1)+1,1),transpose(c(:,nO(1)+1:nO(1)+1,1)))
|
||
|
|
P(:,:,2,2) = matmul(c(:,1:nO(2),2),transpose(c(:,1:nO(2),2)))
|
||
|
|
|
||
|
|
! Doubly-excited state density matrix
|
||
|
|
|
||
|
|
do ispin=1,nspin
|
||
|
|
P(:,:,ispin,3) = matmul(c(:,1:nO(ispin)-1,ispin),transpose(c(:,1:nO(ispin)-1,ispin))) &
|
||
|
|
+ matmul(c(:,nO(ispin)+1:nO(ispin)+1,ispin),transpose(c(:,nO(ispin)+1:nO(ispin)+1,ispin)))
|
||
|
|
end do
|
||
|
|
|
||
|
|
end subroutine density_matrix
|