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https://github.com/pfloos/quack
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48 lines
1.2 KiB
Fortran
48 lines
1.2 KiB
Fortran
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subroutine unrestricted_density_matrix(nBas,nEns,nO,c,P)
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! Calculate density matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nEns
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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! Local variables
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integer :: ispin
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integer :: iEns
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! Output variables
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double precision,intent(out) :: P(nBas,nBas,nspin,nEns)
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! Ground state density matrix
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iEns = 1
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do ispin=1,nspin
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P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! Singly-excited state density matrix
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iEns = 2
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P(:,:,1,iEns) = matmul(c(:,1:nO(1)-1,1),transpose(c(:,1:nO(1)-1,1))) &
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+ matmul(c(:,nO(1)+1:nO(1)+1,1),transpose(c(:,nO(1)+1:nO(1)+1,1)))
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P(:,:,2,iEns) = matmul(c(:,1:nO(2),2),transpose(c(:,1:nO(2),2)))
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! Doubly-excited state density matrix
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iEns = 3
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do ispin=1,nspin
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P(:,:,ispin,iEns) = matmul(c(:,1:nO(ispin)-1,ispin),transpose(c(:,1:nO(ispin)-1,ispin))) &
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+ matmul(c(:,nO(ispin)+1:nO(ispin)+1,ispin),transpose(c(:,nO(ispin)+1:nO(ispin)+1,ispin)))
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end do
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end subroutine unrestricted_density_matrix
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