mirror of https://github.com/pfloos/quack
27 lines
504 B
Fortran
27 lines
504 B
Fortran
subroutine AOtoMO(nBas,C,A,B)
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! Perform AO to MO transformation of a matrix A for given 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) :: C(nBas,nBas)
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double precision,intent(in) :: A(nBas,nBas)
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! Local variables
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double precision,allocatable :: AC(:,:)
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! Output variables
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double precision,intent(out) :: B(nBas,nBas)
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allocate(AC(nBas,nBas))
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AC = matmul(A,C)
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B = matmul(transpose(C),AC)
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end subroutine
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