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Merge pull request #6 from QuantumPackage/dev

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Emmanuel Giner 2023-02-02 16:32:24 +01:00 committed by GitHub
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9 changed files with 71 additions and 125 deletions
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1
bin/qp_reset
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@ -105,6 +105,7 @@ if [[ $mos -eq 1 ]] ; then
echo "Warning: You will need to re-define the MO classes" echo "Warning: You will need to re-define the MO classes"
fi fi
rm --recursive --force -- ${ezfio}/mo_basis rm --recursive --force -- ${ezfio}/mo_basis
rm --recursive --force -- ${ezfio}/bi_ortho_mos
rm --recursive --force -- ${ezfio}/work/mo_ints_* rm --recursive --force -- ${ezfio}/work/mo_ints_*
fi fi

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 242151e03d1d6bf042387226431d82d35845686a Subproject commit 9e5b27ce5a174901765cec9db9e7b2aa6170a5de

8
src/ao_many_one_e_ints/list_grid.irp.f
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@ -8,8 +8,8 @@
thr = 1.d-11 thr = 1.d-11
print*,' expo_good_j_mu_1gauss = ',expo_good_j_mu_1gauss print*,' expo_good_j_mu_1gauss = ',expo_good_j_mu_1gauss
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, r, overlap, thr,fact_gauss, alpha, center,dist,sigma,center_ij) & !$OMP PRIVATE (ipoint, i, j, r, overlap, fact_gauss, alpha, center,dist,sigma,center_ij) &
!$OMP SHARED (n_points_final_grid, ao_num, ao_overlap_abs_grid,n_pts_grid_ao_prod,expo_good_j_mu_1gauss,& !$OMP SHARED (n_points_final_grid, ao_num, thr, ao_overlap_abs_grid,n_pts_grid_ao_prod,expo_good_j_mu_1gauss,&
!$OMP final_grid_points,ao_prod_center,ao_prod_sigma,ao_nucl) !$OMP final_grid_points,ao_prod_center,ao_prod_sigma,ao_nucl)
!$OMP DO !$OMP DO
do i = 1, ao_num do i = 1, ao_num
@ -55,5 +55,5 @@
do i = 1, ao_num do i = 1, ao_num
list(i) = maxval(n_pts_grid_ao_prod(:,i)) list(i) = maxval(n_pts_grid_ao_prod(:,i))
enddo enddo
max_n_pts_grid_ao_prod = maxval(list) max_n_pts_grid_ao_prod = maxval(list)
END_PROVIDER END_PROVIDER

155
src/cipsi_tc_bi_ortho/selection.irp.f
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@ -681,7 +681,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! endif ! endif
!endif !endif
! MANU: ERREUR dans les calculs puisque < I | H | J > = 0 ! MANU: ERREUR dans les calculs puisque < I | H | J > = 0
! n'implique pas < I | H_TC | J > = 0 ?? ! n'implique pas < I | H_TC | J > = 0 ??
!val = maxval(abs(mat(1:N_states, p1, p2))) !val = maxval(abs(mat(1:N_states, p1, p2)))
!if( val == 0d0) cycle !if( val == 0d0) cycle
@ -764,118 +764,69 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! <alpha|H|psi_0> = \sum_i c_i <alpha|H|i> ! <alpha|H|psi_0> = \sum_i c_i <alpha|H|i>
! ------------------------------------------- ! -------------------------------------------
! Non hermitian ! Non hermitian
! c_alpha = <alpha|H(j)|psi_0>/delta_E(alpha) ! c_alpha = <alpha|H(j)|psi_0>/delta_E(alpha)
! e_alpha = c_alpha * <psi_0|H(j)|alpha> ! e_alpha = c_alpha * <psi_0|H(j)|alpha>
! <alpha|H|psi_0> and <psi_0|H|alpha> ! <alpha|H|psi_0> and <psi_0|H|alpha>
! <det|H(j)|psi_0> and transpose ! <det|H(j)|psi_0> and transpose
! ------------------------------------------- ! -------------------------------------------
istate = 1
! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii) ! call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
double precision :: hmono, htwoe, hthree double precision :: hmono, htwoe, hthree
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii) call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
delta_E = E0(istate) - Hii + E_shift do istate = 1,N_states
delta_E = E0(istate) - Hii + E_shift
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
if(debug_tc_pt2 == 1)then !! Using the old version if(debug_tc_pt2 == 1)then !! Using the old version
psi_h_alpha = 0.d0 psi_h_alpha = 0.d0
alpha_h_psi = 0.d0 alpha_h_psi = 0.d0
do iii = 1, N_det do iii = 1, N_det
call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha) call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i) call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
enddo enddo
else if(debug_tc_pt2 == 2)then !! debugging the new version else if(debug_tc_pt2 == 2)then !! debugging the new version
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
psi_h_alpha = 0.d0 psi_h_alpha = 0.d0
alpha_h_psi = 0.d0 alpha_h_psi = 0.d0
do iii = 1, N_det ! old version do iii = 1, N_det ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha) call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i) call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
! psi_h_alpha += i_h_alpha * 1.d0 ! left function enddo
! alpha_h_psi += alpha_h_i * 1.d0 ! right function if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
enddo error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then if(error.gt.1.d-2)then
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi) print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
if(error.gt.1.d-2)then endif
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E endif
endif else
! if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-08 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-08)then psi_h_alpha = mat_l(istate, p1, p2)
! call debug_det(det,N_int) alpha_h_psi = mat_r(istate, p1, p2)
! print*,'psi_h_alpha,alpha_h_psi' endif
! print*,psi_h_alpha,alpha_h_psi coef(istate) = alpha_h_psi / delta_E
! print*,psi_h_alpha_tmp,alpha_h_psi_tmp e_pert(istate) = coef(istate) * psi_h_alpha
! print*,dabs(psi_h_alpha - psi_h_alpha_tmp),dabs(alpha_h_psi - alpha_h_psi_tmp) ! if(selection_tc == 1 )then
! alpha_h_psi = 0.d0 ! if(e_pert(istate).lt.0.d0)then
! psi_h_alpha = 0.d0 ! e_pert(istate) = 0.d0
! do iii = 1, N_det ! endif
! ! else if(selection_tc == -1)then
! call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int) ! if(e_pert(istate).gt.0.d0)then
! call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha) ! e_pert(istate) = 0.d0
! call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i) ! endif
! alpha_h_psi += alpha_h_i ! endif
! psi_h_alpha += i_h_alpha enddo
! if(dabs(i_h_alpha).gt.1.d-10.or.dabs(alpha_h_i).gt.1.d-10)then
! call debug_det(psi_det(1,1,iii),N_int)
! print*,iii,degree,i_h_alpha,alpha_h_i
! print*,psi_h_alpha,alpha_h_psi
! print*,leigvec_tc_bi_orth(iii,1),reigvec_tc_bi_orth(iii,1)
! endif
! enddo
! stop
! endif
endif
else
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
!if(alpha_h_psi*psi_h_alpha/delta_E.gt.1.d-10)then
! print*, 'E0,Hii,E_shift'
! print*, E0(istate), Hii, E_shift
! print*, psi_h_alpha, alpha_h_psi, delta_E
! print*, psi_h_alpha * alpha_h_psi / delta_E
! !if(Hii .lt. E0(istate)) then
! ! call debug_det(det, N_int)
! ! print*, ' |E0| < |Hii| !!!'
! ! print*, ' E0 = ', E0(istate)
! ! print*, ' Hii = ', Hii
! !endif
!endif
coef(istate) = alpha_h_psi / delta_E
e_pert(istate) = coef(istate) * psi_h_alpha
if(selection_tc == 1 )then
if(e_pert(istate).lt.0.d0)then
e_pert(istate) = 0.d0
endif
else if(selection_tc == -1)then
if(e_pert(istate).gt.0.d0)then
e_pert(istate) = 0.d0
endif
endif
!if(e_pert(istate) .gt. 1.d-15) then
! print*, 'E0,Hii,E_shift'
! print*, E0(istate), Hii, E_shift
! print*, psi_h_alpha, alpha_h_psi, delta_E
! print*, psi_h_alpha*alpha_h_psi/delta_E
!endif
! elseif(cipsi_tc == "h_tc_2x2") then
do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1 do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
do istate = 1, N_states do istate = 1, N_states
alpha_h_psi = mat(istate, p1, p2) alpha_h_psi = mat_r(istate, p1, p2)
psi_h_alpha = mat_l(istate, p1, p2)
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate) pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
pt2_data % variance(istate) = pt2_data % variance(istate) + dabs(e_pert(istate)) pt2_data % variance(istate) = pt2_data % variance(istate) + dabs(e_pert(istate))
@ -885,10 +836,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5) case(5)
! Variance selection ! Variance selection
if (h0_type == 'CFG') then if (h0_type == 'CFG') then
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) & w = min(w, - psi_h_alpha * alpha_h_psi * s_weight(istate,istate)) &
/ c0_weight(istate) / c0_weight(istate)
else else
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) w = min(w, - psi_h_alpha * alpha_h_psi * s_weight(istate,istate))
endif endif
case(6) case(6)
if (h0_type == 'CFG') then if (h0_type == 'CFG') then

2
src/csf/sigma_vector.irp.f
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@ -236,7 +236,7 @@ end subroutine get_phase_qp_to_cfg
! initialization ! initialization
psi_coef_config = 0.d0 psi_coef_config = 0.d0
DetToCSFTransformationMatrix(0,:,:) = 1.d0 DetToCSFTransformationMatrix(0,:,:) = 1.d0
do i = 2-iand(MS,1_8), NSOMOMax,2 do i = 2-int(iand(MS,1_8),4), NSOMOMax,2
Isomo = IBSET(0_8, i) - 1_8 Isomo = IBSET(0_8, i) - 1_8
! rows = Ncsfs ! rows = Ncsfs
! cols = Ndets ! cols = Ndets

2
src/fci_tc_bi/copy_wf.irp.f
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@ -100,7 +100,7 @@ subroutine copy_H_apply_buffer_to_wf_tc
logical :: found_duplicates logical :: found_duplicates
call remove_duplicates_in_psi_det_tc(found_duplicates) call remove_duplicates_in_psi_det_tc(found_duplicates)
call bi_normalize(psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,size(psi_l_coef_bi_ortho,1),N_det,N_states) call bi_normalize(psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,N_det,size(psi_l_coef_bi_ortho,1),N_states)
SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho
end end

10
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -100,33 +100,33 @@
print*,'Computing the left-eigenvector ' print*,'Computing the left-eigenvector '
vec_tmp = 0.d0 vec_tmp = 0.d0
do istate = 1, N_states do istate = 1, N_states
vec_tmp(:,istate) = psi_l_coef_bi_ortho(:,istate) vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
enddo enddo
do istate = N_states+1, n_states_diag do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0 vec_tmp(istate,istate) = 1.d0
enddo enddo
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav) call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
do istate = 1, N_states do istate = 1, N_states
leigvec_tc_bi_orth(:,istate) = vec_tmp(:,istate) leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo enddo
print*,'Computing the right-eigenvector ' print*,'Computing the right-eigenvector '
!!!! Preparing the right-eigenvector !!!! Preparing the right-eigenvector
vec_tmp = 0.d0 vec_tmp = 0.d0
do istate = 1, N_states do istate = 1, N_states
vec_tmp(:,istate) = psi_r_coef_bi_ortho(:,istate) vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
enddo enddo
do istate = N_states+1, n_states_diag do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0 vec_tmp(istate,istate) = 1.d0
enddo enddo
call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav) call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
do istate = 1, N_states do istate = 1, N_states
reigvec_tc_bi_orth(:,istate) = vec_tmp(:,istate) reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo enddo
deallocate(H_jj) deallocate(H_jj)
endif endif
call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,N_det,N_det,N_states) call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1)
norm_ground_left_right_bi_orth = 0.d0 norm_ground_left_right_bi_orth = 0.d0
do j = 1, N_det do j = 1, N_det

10
src/tc_bi_ortho/tc_natorb.irp.f
View File

@ -14,7 +14,7 @@
END_DOC END_DOC
implicit none implicit none
integer :: i, j, k, n_real integer :: i, j, k
double precision :: thr_d, thr_nd, thr_deg, accu double precision :: thr_d, thr_nd, thr_deg, accu
double precision :: accu_d, accu_nd double precision :: accu_d, accu_nd
double precision, allocatable :: dm_tmp(:,:), fock_diag(:) double precision, allocatable :: dm_tmp(:,:), fock_diag(:)
@ -36,17 +36,17 @@
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
! call non_hrmt_bieig( mo_num, dm_tmp& ! call non_hrmt_bieig( mo_num, dm_tmp&
! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo& ! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo&
! , n_real, natorb_tc_eigval ) ! , mo_num, natorb_tc_eigval )
accu = 0.d0 accu = 0.d0
do i = 1, n_real do i = 1, mo_num
print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i) print*,'natorb_tc_eigval(i) = ',-natorb_tc_eigval(i)
accu += -natorb_tc_eigval(i) accu += -natorb_tc_eigval(i)
enddo enddo
print *, ' accu = ', accu print *, ' accu = ', accu
dm_tmp = 0.d0 dm_tmp = 0.d0
do i = 1, n_real do i = 1, mo_num
accu = 0.d0 accu = 0.d0
do k = 1, mo_num do k = 1, mo_num
accu += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,i) accu += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,i)
@ -54,7 +54,7 @@
accu = 1.d0/dsqrt(dabs(accu)) accu = 1.d0/dsqrt(dabs(accu))
natorb_tc_reigvec_mo(:,i) *= accu natorb_tc_reigvec_mo(:,i) *= accu
natorb_tc_leigvec_mo(:,i) *= accu natorb_tc_leigvec_mo(:,i) *= accu
do j = 1, n_real do j = 1, mo_num
do k = 1, mo_num do k = 1, mo_num
dm_tmp(j,i) += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,j) dm_tmp(j,i) += natorb_tc_reigvec_mo(k,i) * natorb_tc_leigvec_mo(k,j)
enddo enddo

6
src/tc_keywords/EZFIO.cfg
View File

@ -94,12 +94,6 @@ doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 100 default: 100
[selection_tc]
type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
interface: ezfio,provider,ocaml
default: 0
[j1b_pen] [j1b_pen]
type: double precision type: double precision
doc: exponents of the 1-body Jastrow doc: exponents of the 1-body Jastrow