mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:55:37 +01:00
complex cleanup
This commit is contained in:
Kevin Gasperich
parent
73f24c3130
commit
25d041379b
@ -50,61 +50,6 @@ subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_complex(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)t
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.d0), A_ao, size(A_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_no_overlap_complex(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the MO basis to the S^-1 AO basis
|
||||
! Useful for density matrix
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.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
|
||||
@ -118,17 +63,3 @@ BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, S_mo_coef_complex, (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 zgemm('N','N',ao_num, mo_num, ao_num, (1.d0,0.d0), &
|
||||
ao_overlap_complex, size(ao_overlap_complex,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
68
src/mo_one_e_ints/ao_to_mo_complex.irp.f
Normal file
68
src/mo_one_e_ints/ao_to_mo_complex.irp.f
Normal file
@ -0,0 +1,68 @@
|
||||
subroutine mo_to_ao_complex(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)t
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.d0), A_ao, size(A_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_no_overlap_complex(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the MO basis to the S^-1 AO basis
|
||||
! Useful for density matrix
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.d0), A_ao, size(A_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, S_mo_coef_complex, (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 zgemm('N','N',ao_num, mo_num, ao_num, (1.d0,0.d0), &
|
||||
ao_overlap_complex, size(ao_overlap_complex,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user