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MO to AO and AO to MO subroutines

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This commit is contained in:
Anthony Scemama 2014-10-03 15:24:04 +02:00
parent 9a439a25ac
commit 34d81fc372
2 changed files with 61 additions and 1 deletions
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2
src/NEEDED_MODULES
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@ -1 +1 @@
Utils AOs Bitmask Dets Hartree_Fock Electrons Ezfio_files MOs Nuclei Output Utils SCF

60
src/Utils/LinearAlgebra.irp.f
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@ -362,3 +362,63 @@ subroutine lapack_partial_diag(eigvalues,eigvectors,H,nmax,n,n_st)
deallocate(A) deallocate(A)
end end
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC
! Transform A from the AO basis to the MO basis
END_DOC
double precision, intent(in) :: A_ao(LDA_ao)
double precision, intent(out) :: A_mo(LDA_mo)
integer, intent(in) :: LDA_ao,LDA_mo
double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, A_ao,LDA_ao, &
mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align)
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), &
T, ao_num_align, &
0.d0, A_mo, LDA_mo)
deallocate(T)
end
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
implicit none
BEGIN_DOC
! Transform A from the MO basis to the AO basis
END_DOC
double precision, intent(in) :: A_mo(LDA_mo)
double precision, intent(out) :: A_ao(LDA_ao)
integer, intent(in) :: LDA_ao,LDA_mo
double precision, allocatable :: T(:,:), SC(:,:)
allocate ( SC(ao_num_align,mo_tot_num) )
allocate ( T(mo_tot_num_align,ao_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, ao_overlap,size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, SC, ao_num_align)
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
1.d0, A_mo,LDA_mo, &
SC, size(SC,1), &
0.d0, T, mo_tot_num_align)
call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
1.d0, SC,size(SC,1), &
T, mo_tot_num_align, &
0.d0, A_ao, LDA_ao)
deallocate(T,SC)
end