mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
67 lines
2.1 KiB
Fortran
67 lines
2.1 KiB
Fortran
|
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
|
||
|
!
|
||
|
! $(S.C).A_{mo}.(S.C)^\dagger$
|
||
|
END_DOC
|
||
|
integer, intent(in) :: LDA_ao,LDA_mo
|
||
|
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
||
|
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
|
||
|
double precision, allocatable :: T(:,:)
|
||
|
|
||
|
allocate ( T(mo_num,ao_num) )
|
||
|
|
||
|
call dgemm('N','T', mo_num, ao_num, mo_num, &
|
||
|
1.d0, A_mo,size(A_mo,1), &
|
||
|
S_mo_coef, size(S_mo_coef,1), &
|
||
|
0.d0, T, size(T,1))
|
||
|
|
||
|
call dgemm('N','N', ao_num, ao_num, mo_num, &
|
||
|
1.d0, S_mo_coef, size(S_mo_coef,1), &
|
||
|
T, size(T,1), &
|
||
|
0.d0, A_ao, size(A_ao,1))
|
||
|
|
||
|
deallocate(T)
|
||
|
end
|
||
|
|
||
|
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! $C.A_{mo}.C^\dagger$
|
||
|
END_DOC
|
||
|
integer, intent(in) :: LDA_ao,LDA_mo
|
||
|
double precision, intent(in) :: A_mo(LDA_mo,mo_num)
|
||
|
double precision, intent(out) :: A_ao(LDA_ao,ao_num)
|
||
|
double precision, allocatable :: T(:,:)
|
||
|
|
||
|
allocate ( T(mo_num,ao_num) )
|
||
|
|
||
|
call dgemm('N','T', mo_num, ao_num, mo_num, &
|
||
|
1.d0, A_mo,size(A_mo,1), &
|
||
|
mo_coef, size(mo_coef,1), &
|
||
|
0.d0, T, size(T,1))
|
||
|
|
||
|
call dgemm('N','N', ao_num, ao_num, mo_num, &
|
||
|
1.d0, mo_coef, size(mo_coef,1), &
|
||
|
T, size(T,1), &
|
||
|
0.d0, A_ao, size(A_ao,1))
|
||
|
|
||
|
deallocate(T)
|
||
|
end
|
||
|
|
||
|
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||
|
END_DOC
|
||
|
|
||
|
call dgemm('N','N', ao_num, mo_num, ao_num, &
|
||
|
1.d0, ao_overlap,size(ao_overlap,1), &
|
||
|
mo_coef, size(mo_coef,1), &
|
||
|
0.d0, S_mo_coef, size(S_mo_coef,1))
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
|