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https://github.com/pfloos/quack
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58 lines
1.2 KiB
Fortran
58 lines
1.2 KiB
Fortran
subroutine natural_orbital(nBas,nO,cHF,c)
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! Compute natural orbitals and natural occupancies
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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,nO
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double precision,intent(in) :: cHF(nBas,nBas),c(nBas,nBas)
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! Local variables
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integer :: i,j,k
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double precision,allocatable :: eNO(:),cNO(:,:),P(:,:)
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! Allocate
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allocate(eNO(nBas),cNO(nBas,nBas),P(nBas,nBas))
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! Compute density matrix
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P = matmul(transpose(cHF),cHF)
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call matout(nBas,nBas,P)
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cNO = 0d0
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do i=1,nBas
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do j=1,nBas
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do k=1,1
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cNO(i,j) = cNO(i,j) + 2d0*P(i,k)*P(j,k)
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enddo
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enddo
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enddo
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! cNO(:,:) = matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! cNO = matmul(transpose(cHF),matmul(cNO,cHF))
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call diagonalize_matrix(nBas,cNO,eNO)
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! Print results
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' Natural orbitals '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,cNO)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' Natural occupancies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eNO)
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write(*,*)
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end subroutine natural_orbital
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