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67 lines
2.1 KiB
Fortran
67 lines
2.1 KiB
Fortran
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subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! Transform A from the MO basis to the AO basis
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!
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! $(S.C).A_{mo}.(S.C)^\dagger$
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END_DOC
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, intent(in) :: A_mo(LDA_mo,mo_num)
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double precision, intent(out) :: A_ao(LDA_ao,ao_num)
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double precision, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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call dgemm('N','T', mo_num, ao_num, mo_num, &
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1.d0, A_mo,size(A_mo,1), &
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S_mo_coef, size(S_mo_coef,1), &
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0.d0, T, size(T,1))
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call dgemm('N','N', ao_num, ao_num, mo_num, &
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1.d0, S_mo_coef, size(S_mo_coef,1), &
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T, size(T,1), &
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0.d0, A_ao, size(A_ao,1))
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deallocate(T)
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end
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subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
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implicit none
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BEGIN_DOC
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! $C.A_{mo}.C^\dagger$
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END_DOC
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, intent(in) :: A_mo(LDA_mo,mo_num)
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double precision, intent(out) :: A_ao(LDA_ao,ao_num)
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double precision, allocatable :: T(:,:)
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allocate ( T(mo_num,ao_num) )
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call dgemm('N','T', mo_num, ao_num, mo_num, &
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1.d0, A_mo,size(A_mo,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, T, size(T,1))
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call dgemm('N','N', ao_num, ao_num, mo_num, &
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1.d0, mo_coef, size(mo_coef,1), &
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T, size(T,1), &
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0.d0, A_ao, size(A_ao,1))
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deallocate(T)
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end
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BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
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END_DOC
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call dgemm('N','N', ao_num, mo_num, ao_num, &
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1.d0, ao_overlap,size(ao_overlap,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, S_mo_coef, size(S_mo_coef,1))
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END_PROVIDER
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