mirror of https://github.com/pfloos/quack
38 lines
820 B
Fortran
38 lines
820 B
Fortran
subroutine level_shifting(level_shift,nBas,nO,S,c,F)
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! Perform level-shifting on the Fock matrix
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implicit none
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! Input variables
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double precision,intent(in) :: level_shift
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: c(nBas,nBas)
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! Local variables
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double precision,allocatable :: F_MO(:,:)
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double precision,allocatable :: Sc(:,:)
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integer :: a
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! Output variables
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double precision,intent(inout):: F(nBas,nBas)
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allocate(F_MO(nBas,nBas),Sc(nBas,nBas))
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F_MO(:,:) = matmul(transpose(c),matmul(F,c))
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do a=nO+1,nBas
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F_MO(a,a) = F_MO(a,a) + level_shift
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end do
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Sc(:,:) = matmul(S,c)
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F(:,:) = matmul(Sc,matmul(F_MO,transpose(Sc)))
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end subroutine
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