mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
SCF works with non-square matrices
This commit is contained in:
parent
88c47b1f73
commit
ad4dc469cc
|
@ -344,30 +344,47 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
else
|
else
|
||||||
double precision, allocatable :: T(:,:), M(:,:)
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
|
integer :: ierr
|
||||||
! F_ao = S C F_mo C^t S
|
! F_ao = S C F_mo C^t S
|
||||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
if (ierr /=0 ) then
|
||||||
|
print *, irp_here, ' : allocation failed'
|
||||||
|
endif
|
||||||
|
|
||||||
|
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||||
|
! -> M(ao_num,mo_tot_num)
|
||||||
|
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
M, size(M,1))
|
M, size(M,1))
|
||||||
|
|
||||||
|
! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num)
|
||||||
|
! -> T(ao_num,mo_tot_num)
|
||||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
M, size(M,1), &
|
M, size(M,1), &
|
||||||
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
T, size(T,1))
|
T, size(T,1))
|
||||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
|
||||||
|
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||||
|
! -> M(ao_num,ao_num)
|
||||||
|
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||||
T, size(T,1), &
|
T, size(T,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
M, size(M,1))
|
M, size(M,1))
|
||||||
|
|
||||||
|
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||||
|
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
M, size(M,1), &
|
M, size(M,1), &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||||
|
|
||||||
|
|
||||||
deallocate(T)
|
deallocate(T)
|
||||||
endif
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -380,23 +397,39 @@ subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||||
double precision, intent(out) :: FAO(LDFAO,*)
|
double precision, intent(out) :: FAO(LDFAO,*)
|
||||||
|
|
||||||
double precision, allocatable :: T(:,:), M(:,:)
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
|
integer :: ierr
|
||||||
! F_ao = S C F_mo C^t S
|
! F_ao = S C F_mo C^t S
|
||||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
if (ierr /=0 ) then
|
||||||
|
print *, irp_here, ' : allocation failed'
|
||||||
|
endif
|
||||||
|
|
||||||
|
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
||||||
|
! -> M(ao_num,mo_tot_num)
|
||||||
|
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
M, size(M,1))
|
M, size(M,1))
|
||||||
|
|
||||||
|
! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num)
|
||||||
|
! -> T(ao_num,mo_tot_num)
|
||||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
M, size(M,1), &
|
M, size(M,1), &
|
||||||
FMO, size(FMO,1), &
|
FMO, size(FMO,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
T, size(T,1))
|
T, size(T,1))
|
||||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
|
||||||
|
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
||||||
|
! -> M(ao_num,ao_num)
|
||||||
|
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
||||||
T, size(T,1), &
|
T, size(T,1), &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
0.d0, &
|
0.d0, &
|
||||||
M, size(M,1))
|
M, size(M,1))
|
||||||
|
|
||||||
|
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
||||||
|
! -> Fock_matrix_ao(ao_num,ao_num)
|
||||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
M, size(M,1), &
|
M, size(M,1), &
|
||||||
ao_overlap, size(ao_overlap,1), &
|
ao_overlap, size(ao_overlap,1), &
|
||||||
|
|
|
@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_
|
||||||
! S^-1 x Alpha density matrix in the AO basis x S^-1
|
! S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
call dgemm('N','T',ao_num,mo_tot_num,elec_alpha_num,1.d0, &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
mo_coef, size(mo_coef,1), 0.d0, &
|
mo_coef, size(mo_coef,1), 0.d0, &
|
||||||
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
||||||
|
@ -17,7 +17,7 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_
|
||||||
! S^-1 Beta density matrix in the AO basis x S^-1
|
! S^-1 Beta density matrix in the AO basis x S^-1
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
call dgemm('N','T',ao_num,mo_tot_num,elec_beta_num,1.d0, &
|
||||||
mo_coef, size(mo_coef,1), &
|
mo_coef, size(mo_coef,1), &
|
||||||
mo_coef, size(mo_coef,1), 0.d0, &
|
mo_coef, size(mo_coef,1), 0.d0, &
|
||||||
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
||||||
|
|
Loading…
Reference in New Issue
Block a user