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add dgemm in max overlap

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This commit is contained in:
Antoine Marie 2024-09-19 16:20:54 +02:00
parent b68fe9feb2
commit e9c900fe00
2 changed files with 39 additions and 31 deletions
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54
src/scf_utils/reorder_mo_max_overlap.irp.f
View File

@ -8,26 +8,28 @@
double precision, allocatable :: proj(:)
integer, allocatable :: iorder(:)
double precision, allocatable :: mo_coef_tmp(:,:)
allocate(overlap(mo_num,mo_num),proj(mo_num),iorder(mo_num),mo_coef_tmp(ao_num,mo_num))
double precision, allocatable :: tmp(:,:)
allocate(overlap(mo_num,mo_num),proj(mo_num),iorder(mo_num),mo_coef_tmp(ao_num,mo_num),tmp(mo_num,ao_num))
overlap(:,:) = 0d0
mo_coef_tmp(:,:) = 0d0
proj(:) = 0d0
iorder(:) = 0d0
tmp(:,:) = 0d0
! These matrix products compute the overlap bewteen the initial and the current MOs
call dgemm('T','N', mo_num, ao_num, ao_num, 1.d0, &
mo_coef_begin_iteration, size(mo_coef_begin_iteration,1), &
ao_overlap, size(ao_overlap,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N', mo_num, mo_num, ao_num, 1.d0, &
tmp, size(tmp,1), &
mo_coef, size(mo_coef, 1), 0.d0, &
overlap, size(overlap,1) )
! this loop compute the overlap between the initial and the current MOS
do i = 1, mo_num ! old mo
do j = 1, mo_num ! curent mo
do k = 1, ao_num
do l = 1, ao_num
overlap(i,j) += mo_coef_begin_iteration(k,i)* ao_overlap(k,l) * mo_coef(l,j)
enddo
enddo
enddo
enddo
! for each orbital compute the best overlap
do i = 1, mo_num
iorder(i) = i ! initialize the iorder list as we need it to sort later
do j = 1, elec_alpha_num
@ -52,17 +54,21 @@
integer, allocatable :: iorder_alpha(:)
allocate(overlap_alpha(mo_num,elec_alpha_num),proj_alpha(elec_alpha_num),iorder_alpha(elec_alpha_num))
overlap_alpha(:,:) = 0d0
mo_coef_tmp(:,:) = 0d0
proj_alpha(:) = 0d0
iorder_alpha(:) = 0d0
do i = 1, mo_num ! old mo
do j = 1, elec_alpha_num ! curent mo
do k = 1, ao_num
do l = 1, ao_num
overlap_alpha(i,j) += mo_coef_begin_iteration(k,i) * ao_overlap(k,l) * mo_coef(l,j)
enddo
enddo
enddo
enddo
tmp(:,:) = 0d0
! These matrix products compute the overlap bewteen the initial and the current MOs
call dgemm('T','N', mo_num, ao_num, ao_num, 1.d0, &
mo_coef_begin_iteration, size(mo_coef_begin_iteration,1), &
ao_overlap, size(ao_overlap,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N', mo_num, elec_alpha_num, ao_num, 1.d0, &
tmp, size(tmp,1), &
mo_coef, size(mo_coef, 1), 0.d0, &
overlap_alpha, size(overlap_alpha,1) )
do i = 1, elec_alpha_num
iorder_alpha(i) = i ! initialize the iorder list as we need it to sort later
do j = 1, elec_beta_num
@ -70,6 +76,7 @@
enddo
proj_alpha(i) = dsqrt(proj_alpha(i))
enddo
! sort the list of projection to find the mos with the largest overlap
call dsort(proj_alpha(:),iorder_alpha(:),elec_alpha_num)
! reorder orbitals according to projection
@ -79,10 +86,11 @@
do i=1,elec_alpha_num
mo_coef(:,i) = mo_coef_tmp(:,i)
enddo
deallocate(overlap_alpha, proj_alpha, iorder_alpha)
endif
deallocate(overlap, proj, iorder, mo_coef_tmp)
deallocate(overlap, proj, iorder, mo_coef_tmp, tmp)
end

16
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -99,8 +99,8 @@ END_DOC
call reorder_mo_max_overlap
endif
if(frozen_orb_scf)then
call reorder_core_orb
call initialize_mo_coef_begin_iteration
call reorder_core_orb
call initialize_mo_coef_begin_iteration
endif
TOUCH MO_coef
@ -112,12 +112,12 @@ END_DOC
energy_SCF = SCF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
! if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
! Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
! Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
! Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
! TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
! endif
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0).and.(.not.do_mom) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
if (.not.do_mom) then
double precision :: level_shift_save