mirror of https://github.com/pfloos/quack
32 lines
641 B
Fortran
32 lines
641 B
Fortran
subroutine MOtoAO(nBas,S,C,B,A)
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! Perform MO to AO transformation of a matrix A for a given metric S
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! and coefficients c
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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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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double precision,intent(in) :: B(nBas,nBas)
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! Local variables
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double precision,allocatable :: SC(:,:),BSC(:,:)
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! Output variables
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double precision,intent(out) :: A(nBas,nBas)
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! Memory allocation
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allocate(SC(nBas,nBas),BSC(nBas,nBas))
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SC = matmul(S,C)
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BSC = matmul(B,transpose(SC))
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A = matmul(SC,BSC)
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end subroutine
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