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https://github.com/pfloos/quack
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32 lines
805 B
Fortran
32 lines
805 B
Fortran
subroutine AOtoMO(nBas, nOrb, C, M_AOs, M_MOs)
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! Perform AO to MO transformation of a matrix M_AOs for given coefficients c
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! M_MOs = C.T M_AOs C
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implicit none
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integer, intent(in) :: nBas, nOrb
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double precision, intent(in) :: C(nBas,nOrb)
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double precision, intent(in) :: M_AOs(nBas,nBas)
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double precision, intent(out) :: M_MOs(nOrb,nOrb)
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double precision, allocatable :: AC(:,:)
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allocate(AC(nBas,nOrb))
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!AC = matmul(M_AOs, C)
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!M_MOs = matmul(transpose(C), AC)
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call dgemm("N", "N", nBas, nOrb, nBas, 1.d0, &
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M_AOs(1,1), nBas, C(1,1), nBas, &
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0.d0, AC(1,1), nBas)
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call dgemm("T", "N", nOrb, nOrb, nBas, 1.d0, &
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C(1,1), nBas, AC(1,1), nBas, &
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0.d0, M_MOs(1,1), nOrb)
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deallocate(AC)
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end subroutine
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