diff --git a/configure b/configure index 9f677e92..544770e1 100755 --- a/configure +++ b/configure @@ -497,7 +497,7 @@ def create_ninja_and_rc(l_installed): 'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)', 'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)', '', - 'if [[ $SHELL == "bash" ]] ; then', + 'if [[ $SHELL == "/bin/bash" ]] ; then', ' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', 'fi', '', diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index ecc68e70..b61f1ee7 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -119,21 +119,31 @@ end = struct ;; let read_state_average_weight () = + let n_states = + read_n_states () + |> States_number.to_int + in if not (Ezfio.has_determinants_state_average_weight ()) then - begin - let n_states = - read_n_states () - |> States_number.to_int - in + begin let data = Array.init n_states (fun _ -> 1./.(float_of_int n_states)) |> Array.map ~f:Positive_float.of_float in - write_state_average_weight data; - end; - Ezfio.get_determinants_state_average_weight () - |> Ezfio.flattened_ezfio - |> Array.map ~f:Positive_float.of_float + write_state_average_weight data + end; + let result = + Ezfio.get_determinants_state_average_weight () + |> Ezfio.flattened_ezfio + |> Array.map ~f:Positive_float.of_float + in + if Array.length result = n_states then + result + else + let data = + Array.init n_states (fun _ -> 1./.(float_of_int n_states)) + |> Array.map ~f:Positive_float.of_float + in + (write_state_average_weight data; data) ;; let read_expected_s2 () = diff --git a/plugins/All_singles/NEEDED_CHILDREN_MODULES b/plugins/All_singles/NEEDED_CHILDREN_MODULES index ee0ff040..6f46f9e1 100644 --- a/plugins/All_singles/NEEDED_CHILDREN_MODULES +++ b/plugins/All_singles/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson +Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed diff --git a/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES b/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES index 6ff49e64..91dd3eff 100644 --- a/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES +++ b/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES @@ -1,2 +1,2 @@ -Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson +Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed diff --git a/plugins/CID/NEEDED_CHILDREN_MODULES b/plugins/CID/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CID/NEEDED_CHILDREN_MODULES +++ b/plugins/CID/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/CID_selected/NEEDED_CHILDREN_MODULES b/plugins/CID_selected/NEEDED_CHILDREN_MODULES index 6b12c0ee..ea9febd6 100644 --- a/plugins/CID_selected/NEEDED_CHILDREN_MODULES +++ b/plugins/CID_selected/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation CID Davidson +Perturbation CID DavidsonUndressed diff --git a/plugins/CIS/NEEDED_CHILDREN_MODULES b/plugins/CIS/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CIS/NEEDED_CHILDREN_MODULES +++ b/plugins/CIS/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/CISD/NEEDED_CHILDREN_MODULES b/plugins/CISD/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CISD/NEEDED_CHILDREN_MODULES +++ b/plugins/CISD/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/Casino/NEEDED_CHILDREN_MODULES b/plugins/Casino/NEEDED_CHILDREN_MODULES index 34de8ddb..2a87d1c1 100644 --- a/plugins/Casino/NEEDED_CHILDREN_MODULES +++ b/plugins/Casino/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson +Determinants DavidsonUndressed diff --git a/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES b/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES index 22a71c5e..7c334dc7 100644 --- a/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES +++ b/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Davidson_Utils +Davidson diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index ad5f053f..2003b174 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson +Perturbation Selectors_full Generators_full DavidsonUndressed diff --git a/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES index 1d6553e8..cc81a88f 100644 --- a/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson +Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed diff --git a/plugins/MRPT/NEEDED_CHILDREN_MODULES b/plugins/MRPT/NEEDED_CHILDREN_MODULES index 281fbc60..714b3354 100644 --- a/plugins/MRPT/NEEDED_CHILDREN_MODULES +++ b/plugins/MRPT/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MRPT_Utils Selectors_full Generators_full +MRPT_Utils Selectors_full Generators_full DavidsonUndressed diff --git a/plugins/Properties/NEEDED_CHILDREN_MODULES b/plugins/Properties/NEEDED_CHILDREN_MODULES index 320d5dd0..13e586e2 100644 --- a/plugins/Properties/NEEDED_CHILDREN_MODULES +++ b/plugins/Properties/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson +Determinants DavidsonUndressed diff --git a/plugins/QMC/NEEDED_CHILDREN_MODULES b/plugins/QMC/NEEDED_CHILDREN_MODULES index 9a2f60c0..b10f6fee 100644 --- a/plugins/QMC/NEEDED_CHILDREN_MODULES +++ b/plugins/QMC/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson Full_CI_ZMQ +Determinants DavidsonUndressed Full_CI_ZMQ diff --git a/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES b/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 8b137891..00000000 --- a/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ - diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index 884345ff..a7f40b5b 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -74,117 +74,117 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ] END_PROVIDER - BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ] - use bitmasks - implicit none - integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc - integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2) - integer(bit_kind),allocatable :: buf(:,:,:) - logical :: ok - logical, external :: detEq - integer, external :: omp_get_thread_num - double precision :: coefs(N_det_non_ref), myCoef - integer :: n_in_teeth - double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm - - contrib = 0d0 - read(*,*) n_in_teeth - !n_in_teeth = 2 - in_teeth_step = 1d0 / dfloat(n_in_teeth) - !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref) - !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref) - - coefs = 0d0 - coefs(:mrcc_teeth(1,1)-1) = 1d0 - - do i=1,N_mrcc_teeth - print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1) - if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then - coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0 - else if(.false.) then - curnorm = 0d0 - curn = 0.5d0 - curlim = curn / dfloat(n_in_teeth) - do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 - if(mrcc_norm_acc(j,1) >= curlim) then - coefs(j) = 1d0 - curnorm += mrcc_norm(j,1) - do while(mrcc_norm_acc(j,1) > curlim) - curn += 1d0 - curlim = curn / dfloat(n_in_teeth) - end do - end if - end do - do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 - coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth - end do - else if(.true.) then - coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1) - else - curnorm = 0d0 - n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1) - do j=1,n_in_teeth - t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1 - curnorm += mrcc_norm(t,1) - coefs(t) = 1d0 - end do - do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 - coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth - end do - end if - !coefs(mrcc_teeth(i,1)) = - end do - - !coefs = coefs * dfloat(N_det_generators) - - - delta_ij_mrcc_sto = 0d0 - delta_ij_s2_mrcc_sto = 0d0 - PROVIDE dij - provide hh_shortcut psi_det_size! lambda_mrcc - !$OMP PARALLEL DO default(none) schedule(dynamic) & - !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) & - !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) & - !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) & - !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc) - do gen= 1,N_det_generators - if(coefs(gen) == 0d0) cycle - myCoef = coefs(gen) - allocate(buf(N_int, 2, N_det_non_ref)) - iproc = omp_get_thread_num() + 1 - if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators - - do h=1, hh_shortcut(0) - call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int) - if(.not. ok) cycle - omask = 0_bit_kind - if(hh_exists(1, h) /= 0) omask = mask - n = 1 - do p=hh_shortcut(h), hh_shortcut(h+1)-1 - call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int) - if(ok) n = n + 1 - if(n > N_det_non_ref) stop "Buffer too small in MRCC..." - end do - n = n - 1 - if(n /= 0) then - call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, & - gen,n,buf,N_int,omask,myCoef,contrib) - endif - end do - deallocate(buf) - end do - !$OMP END PARALLEL DO - - - - curnorm = 0d0 - do j=1,N_det_non_ref - curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j) - end do - print *, "NORM DELTA ", dsqrt(curnorm) - -END_PROVIDER +! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ] +!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ] +! use bitmasks +! implicit none +! integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc +! integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2) +! integer(bit_kind),allocatable :: buf(:,:,:) +! logical :: ok +! logical, external :: detEq +! integer, external :: omp_get_thread_num +! double precision :: coefs(N_det_non_ref), myCoef +! integer :: n_in_teeth +! double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm +! +! contrib = 0d0 +! read(*,*) n_in_teeth +! !n_in_teeth = 2 +! in_teeth_step = 1d0 / dfloat(n_in_teeth) +! !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref) +! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref) +! +! coefs = 0d0 +! coefs(:mrcc_teeth(1,1)-1) = 1d0 +! +! do i=1,N_mrcc_teeth +! print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1) +! if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then +! coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0 +! else if(.false.) then +! curnorm = 0d0 +! curn = 0.5d0 +! curlim = curn / dfloat(n_in_teeth) +! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 +! if(mrcc_norm_acc(j,1) >= curlim) then +! coefs(j) = 1d0 +! curnorm += mrcc_norm(j,1) +! do while(mrcc_norm_acc(j,1) > curlim) +! curn += 1d0 +! curlim = curn / dfloat(n_in_teeth) +! end do +! end if +! end do +! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 +! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth +! end do +! else if(.true.) then +! coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1) +! else +! curnorm = 0d0 +! n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1) +! do j=1,n_in_teeth +! t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1 +! curnorm += mrcc_norm(t,1) +! coefs(t) = 1d0 +! end do +! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1 +! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth +! end do +! end if +! !coefs(mrcc_teeth(i,1)) = +! end do +! +! !coefs = coefs * dfloat(N_det_generators) +! +! +! delta_ij_mrcc_sto = 0d0 +! delta_ij_s2_mrcc_sto = 0d0 +! PROVIDE dij +! provide hh_shortcut psi_det_size! lambda_mrcc +! !$OMP PARALLEL DO default(none) schedule(dynamic) & +! !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) & +! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) & +! !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) & +! !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc) +! do gen= 1,N_det_generators +! if(coefs(gen) == 0d0) cycle +! myCoef = coefs(gen) +! allocate(buf(N_int, 2, N_det_non_ref)) +! iproc = omp_get_thread_num() + 1 +! if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators +! +! do h=1, hh_shortcut(0) +! call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int) +! if(.not. ok) cycle +! omask = 0_bit_kind +! if(hh_exists(1, h) /= 0) omask = mask +! n = 1 +! do p=hh_shortcut(h), hh_shortcut(h+1)-1 +! call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int) +! if(ok) n = n + 1 +! if(n > N_det_non_ref) stop "Buffer too small in MRCC..." +! end do +! n = n - 1 +! if(n /= 0) then +! call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, & +! gen,n,buf,N_int,omask,myCoef,contrib) +! endif +! end do +! deallocate(buf) +! end do +! !$OMP END PARALLEL DO +! +! +! +! curnorm = 0d0 +! do j=1,N_det_non_ref +! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j) +! end do +! print *, "NORM DELTA ", dsqrt(curnorm) +! +!END_PROVIDER @@ -206,19 +206,15 @@ END_PROVIDER integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp logical, external :: is_in_wavefunction - double precision :: c0(N_states) provide dij delta_ij_cancel = 0d0 - do i_state = 1, N_states - c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state) - enddo do i=1,N_det_ref !$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) & - !$OMP private(contrib, contrib_s2, i_state, c0) + !$OMP private(contrib, contrib_s2, i_state) do kk = 1, nlink(i) k = det_cepa0_idx(linked(kk, i)) blok = blokMwen(kk, i) @@ -239,9 +235,9 @@ END_PROVIDER contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik !$OMP ATOMIC - delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) * c0(i_state) + delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) !$OMP ATOMIC - delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) * c0(i_state) + delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) end do end do end do @@ -292,7 +288,7 @@ END_PROVIDER n = n - 1 if(n /= 0) then - call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib) + call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,contrib) endif end do @@ -308,7 +304,7 @@ END_PROVIDER ! end subroutine -subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib) +subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib) use bitmasks implicit none @@ -346,7 +342,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b logical, external :: detEq, is_generable !double precision, external :: get_dij, get_dij_index double precision :: Delta_E_inv(N_states) - double precision, intent(in) :: coef double precision, intent(inout) :: contrib(N_states) double precision :: sdress, hdress @@ -376,11 +371,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b deallocate(microlist, idx_microlist) - double precision :: c0(N_states) - do i_state=1,N_states - c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state) - enddo - allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref)) ! |I> @@ -546,15 +536,15 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b hla = hij_cache(k_sd) sla = sij_cache(k_sd) do i_state=1,N_states - dIa_hla(i_state,k_sd) = dIa(i_state) * hla * coef - dIa_sla(i_state,k_sd) = dIa(i_state) * sla * coef + dIa_hla(i_state,k_sd) = dIa(i_state) * hla + dIa_sla(i_state,k_sd) = dIa(i_state) * sla enddo enddo do i_state=1,N_states do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) - hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state) - sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state) + hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) + sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) !$OMP ATOMIC contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state) !$OMP ATOMIC @@ -570,275 +560,13 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b end - -subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib) - use bitmasks - implicit none - - integer, intent(in) :: i_generator,n_selected, Nint - double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref) - double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref) - - integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) - integer :: i,j,k,l,m - integer,allocatable :: idx_alpha(:), degree_alpha(:) - logical :: good, fullMatch - - integer(bit_kind),allocatable :: tq(:,:,:) - integer :: N_tq, c_ref ,degree1, degree2, degree - - double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka - double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) - double precision :: haj, phase, phase2 - double precision :: f(N_states), ci_inv(N_states) - integer :: exc(0:2,2,2) - integer :: h1,h2,p1,p2,s1,s2 - integer(bit_kind) :: tmp_det(Nint,2) - integer :: iint, ipos - integer :: i_state, k_sd, l_sd, i_I, i_alpha - - integer(bit_kind),allocatable :: miniList(:,:,:) - integer(bit_kind),intent(in) :: key_mask(Nint, 2) - integer,allocatable :: idx_miniList(:) - integer :: N_miniList, ni, leng - double precision, allocatable :: hij_cache(:), sij_cache(:) - - integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:) - integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:) - integer :: mobiles(2), smallerlist - logical, external :: detEq, is_generable - !double precision, external :: get_dij, get_dij_index - double precision :: Delta_E_inv(N_states) - double precision, intent(inout) :: contrib(N_states) - double precision :: sdress, hdress - - if (perturbative_triples) then - PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat - endif - - - leng = max(N_det_generators, N_det_non_ref) - allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref)) - allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size)) - call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint) - - allocate(ptr_microlist(0:mo_tot_num*2+1), & - N_microlist(0:mo_tot_num*2) ) - allocate( microlist(Nint,2,N_minilist*4), & - idx_microlist(N_minilist*4)) - - if(key_mask(1,1) /= 0) then - call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) - call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask) - else - call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) - end if - - - - deallocate(microlist, idx_microlist) - - allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref)) - - ! |I> - - ! |alpha> - - if(N_tq > 0) then - call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint) - if(N_minilist == 0) return - - - if(sum(abs(key_mask(1:N_int,1))) /= 0) then - allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist)) - - allocate( microlist(Nint,2,N_minilist*4), & - idx_microlist(N_minilist*4)) - call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) - - - do i=0,mo_tot_num*2 - do k=ptr_microlist(i),ptr_microlist(i+1)-1 - idx_microlist(k) = idx_minilist(idx_microlist(k)) - end do - end do - - do l=1,N_microlist(0) - do k=1,Nint - microlist_zero(k,1,l) = microlist(k,1,l) - microlist_zero(k,2,l) = microlist(k,2,l) - enddo - idx_microlist_zero(l) = idx_microlist(l) - enddo - end if - end if - - double precision :: c0(N_states) - do i_state=1,N_states - c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state) - enddo - - - do i_alpha=1,N_tq - if(key_mask(1,1) /= 0) then - call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint) - - if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then - smallerlist = mobiles(1) - else - smallerlist = mobiles(2) - end if - - - do l=0,N_microlist(smallerlist)-1 - microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l) - idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l) - end do - - call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha) - do j=1,idx_alpha(0) - idx_alpha(j) = idx_microlist_zero(idx_alpha(j)) - end do - - else - call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha) - do j=1,idx_alpha(0) - idx_alpha(j) = idx_miniList(idx_alpha(j)) - end do - end if - - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd)) - call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd)) - !if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd) - enddo - - ! |I> - do i_I=1,N_det_ref - ! Find triples and quadruple grand parents - call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint) - if (degree1 > 4) then - cycle - endif - - do i_state=1,N_states - dIa(i_state) = 0.d0 - enddo - - ! |alpha> - do k_sd=1,idx_alpha(0) - - call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) - if (degree > 2) then - cycle - endif - - ! - - ! |l> = Exc(k -> alpha) |I> - call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint) - call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) - do k=1,N_int - tmp_det(k,1) = psi_ref(k,1,i_I) - tmp_det(k,2) = psi_ref(k,2,i_I) - enddo - logical :: ok - call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint) - - do i_state=1,N_states - dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) - enddo - - ! - do i_state=1,N_states - dka(i_state) = 0.d0 - enddo - - if (ok) then - do l_sd=k_sd+1,idx_alpha(0) - call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) - if (degree == 0) then - call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) - do i_state=1,N_states - dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2 - enddo - exit - endif - enddo - - else if (perturbative_triples) then - ! Linked - - hka = hij_cache(idx_alpha(k_sd)) - if (dabs(hka) > 1.d-12) then - call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv) - - do i_state=1,N_states - ASSERT (Delta_E_inv(i_state) < 0.d0) - dka(i_state) = hka / Delta_E_inv(i_state) - enddo - endif - - endif - - if (perturbative_triples.and. (degree2 == 1) ) then - call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka) - hka = hij_cache(idx_alpha(k_sd)) - hka - if (dabs(hka) > 1.d-12) then - call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv) - do i_state=1,N_states - ASSERT (Delta_E_inv(i_state) < 0.d0) - dka(i_state) = hka / Delta_E_inv(i_state) - enddo - endif - - endif - - do i_state=1,N_states - dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) - enddo - enddo - - do i_state=1,N_states - ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state) - enddo - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - hla = hij_cache(k_sd) - sla = sij_cache(k_sd) - do i_state=1,N_states - dIa_hla(i_state,k_sd) = dIa(i_state) * hla - dIa_sla(i_state,k_sd) = dIa(i_state) * sla - enddo - enddo - do i_state=1,N_states - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state) - sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state) - !$OMP ATOMIC - contrib(i_state) += hdress * psi_ref_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state) - !$OMP ATOMIC - delta_ij_(i_state,k_sd) += hdress - !$OMP ATOMIC - delta_ij_s2_(i_state,k_sd) += sdress - enddo - enddo - enddo - enddo - deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache) - deallocate(miniList, idx_miniList) -end - - - BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ] +BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ] implicit none BEGIN_DOC !energy difference between last two mrcc iterations END_DOC mrcc_previous_E(:) = ref_bitmask_energy - END_PROVIDER +END_PROVIDER BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref) ] @@ -880,13 +608,13 @@ END_PROVIDER implicit none integer :: i, j, i_state !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch - if(mrmode == 4) then - do j = 1, N_det_non_ref - do i_state = 1, N_states - delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j) - delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j) - enddo - end do +! if(mrmode == 4) then +! do j = 1, N_det_non_ref +! do i_state = 1, N_states +! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j) +! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j) +! enddo +! end do ! else if(mrmode == 10) then ! do j = 1, N_det_non_ref ! do i_state = 1, N_states @@ -894,7 +622,7 @@ END_PROVIDER ! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j) ! enddo ! end do - else if(mrmode == 5) then + if(mrmode == 5) then do j = 1, N_det_non_ref do i_state = 1, N_states delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j) @@ -1053,60 +781,6 @@ END_PROVIDER END_PROVIDER -! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] -! use bitmasks -! implicit none -! integer :: i,j,k -! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall -! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref) -! -! ! provide lambda_mrcc -! npres = 0 -! delta_cas = 0d0 -! call wall_time(wall) -! print *, "dcas ", wall -! do i_state = 1, N_states -! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref) -! do k=1,N_det_non_ref -! if(lambda_mrcc(i_state, k) == 0d0) cycle -! npre = 0 -! do i=1,N_det_ref -! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki) -! if(Hki /= 0d0) then -! !!$OMP ATOMIC -! npres(i) += 1 -! npre += 1 -! ipre(npre) = i -! pre(npre) = Hki -! end if -! end do -! -! -! do i=1,npre -! do j=1,i -! !!$OMP ATOMIC -! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k) -! end do -! end do -! end do -! !!$OMP END PARALLEL DO -! npre=0 -! do i=1,N_det_ref -! npre += npres(i) -! end do -! !stop -! do i=1,N_det_ref -! do j=1,i -! delta_cas(j,i,i_state) = delta_cas(i,j,i_state) -! end do -! end do -! end do -! -! call wall_time(wall) -! print *, "dcas", wall -! ! stop -! END_PROVIDER - BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] &BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ] @@ -1244,11 +918,6 @@ end subroutine idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i enddo - double precision :: c0(N_states) - do i_state=1,N_states - c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state) - enddo - ! To provide everything contrib = dij(1, 1, 1) @@ -1260,7 +929,7 @@ end subroutine !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_s2) & !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) & !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) & - !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij,c0) + !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij) do blok=1,cepa0_shortcut(0) do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 do II=1,N_det_ref @@ -1304,8 +973,8 @@ end subroutine contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) !$OMP ATOMIC - delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * c0(i_state) * psi_ref_coef(J,i_state) - delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * c0(i_state) * psi_ref_coef(J,i_state) + delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * psi_ref_coef(J,i_state) + delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * psi_ref_coef(J,i_state) end do kloop end do @@ -1343,12 +1012,6 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ] idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i enddo - double precision :: c0(N_states) - do i_state=1,N_states - c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state) - enddo - - do i_state = 1, N_states delta_sub_ij(:,:) = 0d0 @@ -1362,7 +1025,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ] !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) & !$OMP private(det_tmp, det_tmp2, II, blok) & !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) & - !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb,c0) + !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb) do i=1,N_det_non_ref if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref do J=1,N_det_ref @@ -1410,7 +1073,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ] if(ok) cycle contrib = delta_IJk * HIl * lambda_mrcc(i_state,l) !$OMP ATOMIC - delta_sub_ij(i, i_state) += contrib* c0(i_state) * psi_ref_coef(II,i_state) + delta_sub_ij(i, i_state) += contrib* psi_ref_coef(II,i_state) end do end do end do diff --git a/plugins/mrcepa0/dressing_vector.irp.f b/plugins/mrcepa0/dressing_vector.irp.f index 145bacc8..6e6602ea 100644 --- a/plugins/mrcepa0/dressing_vector.irp.f +++ b/plugins/mrcepa0/dressing_vector.irp.f @@ -16,8 +16,8 @@ f = 1.d0/psi_coef(l,k) do jj = 1, n_det_non_ref j = idx_non_ref(jj) - dressing_column_h(j,k) = delta_ij (k,jj) - dressing_column_s(j,k) = delta_ij_s2(k,jj) + dressing_column_h(j,k) = delta_ij (k,jj) * f + dressing_column_s(j,k) = delta_ij_s2(k,jj) * f enddo tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det) dressing_column_h(l,k) -= tmp * f diff --git a/plugins/mrcepa0/run_mrcc_slave.irp.f b/plugins/mrcepa0/run_mrcc_slave.irp.f index ee0bc133..cf93561a 100644 --- a/plugins/mrcepa0/run_mrcc_slave.irp.f +++ b/plugins/mrcepa0/run_mrcc_slave.irp.f @@ -96,7 +96,7 @@ subroutine run_mrcc_slave(thread,iproc,energy) n = n - 1 if(n /= 0) then - call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), & + call mrcc_part_dress(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), & i_generator,n,abuf,N_int,omask,contrib) endif end do diff --git a/src/Davidson_Utils/EZFIO.cfg b/src/Davidson/EZFIO.cfg similarity index 100% rename from src/Davidson_Utils/EZFIO.cfg rename to src/Davidson/EZFIO.cfg diff --git a/src/Davidson/NEEDED_CHILDREN_MODULES b/src/Davidson/NEEDED_CHILDREN_MODULES index 22a71c5e..aae89501 100644 --- a/src/Davidson/NEEDED_CHILDREN_MODULES +++ b/src/Davidson/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Davidson_Utils +Determinants diff --git a/src/Davidson/README.rst b/src/Davidson/README.rst index e11d0703..19499c1f 100644 --- a/src/Davidson/README.rst +++ b/src/Davidson/README.rst @@ -1,14 +1,331 @@ -================= -DavidsonUndressed -================= +Davidson_Utils +============== + +Abstract module for Davidson diagonalization. Contains everything required for the +Davidson algorithm, dressed or not. If a dressing is used, the dressing column should +be defined and the DavidsonDressed module should be used. If no dressing is required, +the Davidson module should be used, and it has a default null dressing vector. -Module for main files with undressed Davidson Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Determinants `_ + Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +`ci_eigenvectors `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_s2 `_ + Eigenvectors/values of the CI matrix + + +`ci_electronic_energy `_ + Eigenvectors/values of the CI matrix + + +`ci_energy `_ + N_states lowest eigenvalues of the CI matrix + + +`davidson_collector `_ + Undocumented + + +`davidson_converged `_ + True if the Davidson algorithm is converged + + +`davidson_criterion `_ + Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] + + +`davidson_diag `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj_sjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + S2_out : Output : s^2 + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized. Assumed > sze + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hs2 `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_pull_results `_ + Undocumented + + +`davidson_push_results `_ + Undocumented + + +`davidson_run_slave `_ + Undocumented + + +`davidson_slave `_ + Undocumented + + +`davidson_slave_inproc `_ + Undocumented + + +`davidson_slave_tcp `_ + Undocumented + + +`davidson_slave_work `_ + Undocumented + + +`davidson_sze_max `_ + Number of micro-iterations before re-contracting + + +`det_inf `_ + Ordering function for determinants + + +`diag_and_save `_ + Undocumented + + +`diagonalize_ci `_ + Replace the coefficients of the CI states by the coefficients of the + eigenstates of the CI matrix + + +`disk_based_davidson `_ + If true, disk space is used to store the vectors + + +`distributed_davidson `_ + If true, use the distributed algorithm + + +`find_reference `_ + Undocumented + + +`first_guess `_ + Select all the determinants with the lowest energy as a starting point. + + +`h_s2_u_0_nstates `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + S2_jj : array of + + +`h_s2_u_0_nstates_openmp `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + Assumes that the determinants are in psi_det + .br + istart, iend, ishift, istep are used in ZMQ parallelization. + + +`h_s2_u_0_nstates_openmp_work `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_1 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_2 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_3 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_4 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_n_int `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_test `_ + Undocumented + + +`h_s2_u_0_nstates_zmq `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + S2_jj : array of + + +`h_u_0_nstates `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + + +`n_states_diag `_ + Number of states to consider during the Davdison diagonalization + + +`nthreads_davidson `_ + Number of threads for Davdison + + +`print_h_matrix_restart `_ + Undocumented + + +`provide_everything `_ + Undocumented + + +`psi_energy `_ + Energy of the current wave function + + +`routine `_ + Undocumented + + +`sort_dets_ab `_ + Uncodumented : TODO + + +`sort_dets_ab_v `_ + Uncodumented : TODO + + +`sort_dets_ba_v `_ + Uncodumented : TODO + + +`state_following `_ + If true, the states are re-ordered to match the input states + + +`tamiser `_ + Uncodumented : TODO + + +`threshold_davidson `_ + Thresholds of Davidson's algorithm + + +`u_0_h_u_0 `_ + Computes e_0 = / + .br + n : number of determinants + .br + diff --git a/src/Davidson_Utils/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f similarity index 100% rename from src/Davidson_Utils/davidson_parallel.irp.f rename to src/Davidson/davidson_parallel.irp.f diff --git a/src/Davidson_Utils/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f similarity index 100% rename from src/Davidson_Utils/diagonalization.irp.f rename to src/Davidson/diagonalization.irp.f diff --git a/src/Davidson_Utils/diagonalization_hs2_dressed.irp.f b/src/Davidson/diagonalization_hs2_dressed.irp.f similarity index 99% rename from src/Davidson_Utils/diagonalization_hs2_dressed.irp.f rename to src/Davidson/diagonalization_hs2_dressed.irp.f index 297db3c5..4e853f32 100644 --- a/src/Davidson_Utils/diagonalization_hs2_dressed.irp.f +++ b/src/Davidson/diagonalization_hs2_dressed.irp.f @@ -242,8 +242,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ if (dressing_state > 0) then + l = dressed_column_idx(dressing_state) do istate=1,N_st_diag - l = dressed_column_idx(dressing_state) do i=1,sze W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate) S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate) diff --git a/src/Davidson_Utils/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f similarity index 100% rename from src/Davidson_Utils/diagonalize_CI.irp.f rename to src/Davidson/diagonalize_CI.irp.f diff --git a/src/Davidson_Utils/find_reference.irp.f b/src/Davidson/find_reference.irp.f similarity index 100% rename from src/Davidson_Utils/find_reference.irp.f rename to src/Davidson/find_reference.irp.f diff --git a/src/Davidson_Utils/parameters.irp.f b/src/Davidson/parameters.irp.f similarity index 100% rename from src/Davidson_Utils/parameters.irp.f rename to src/Davidson/parameters.irp.f diff --git a/src/Davidson_Utils/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f similarity index 100% rename from src/Davidson_Utils/u0Hu0.irp.f rename to src/Davidson/u0Hu0.irp.f diff --git a/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES b/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..7c334dc7 --- /dev/null +++ b/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Davidson diff --git a/plugins/UndressedMethod/README.rst b/src/DavidsonUndressed/README.rst similarity index 70% rename from plugins/UndressedMethod/README.rst rename to src/DavidsonUndressed/README.rst index 1b739e5c..e11d0703 100644 --- a/plugins/UndressedMethod/README.rst +++ b/src/DavidsonUndressed/README.rst @@ -1,8 +1,8 @@ -=============== -UndressedMethod -=============== +================= +DavidsonUndressed +================= -Defines a null dressing vector +Module for main files with undressed Davidson Needed Modules ============== diff --git a/src/Davidson/davidson_slave.irp.f b/src/DavidsonUndressed/davidson_slave.irp.f similarity index 100% rename from src/Davidson/davidson_slave.irp.f rename to src/DavidsonUndressed/davidson_slave.irp.f diff --git a/src/Davidson/diag_restart_save_all_states.irp.f b/src/DavidsonUndressed/diag_restart_save_all_states.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_all_states.irp.f rename to src/DavidsonUndressed/diag_restart_save_all_states.irp.f diff --git a/src/Davidson/diag_restart_save_lowest_state.irp.f b/src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_lowest_state.irp.f rename to src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f diff --git a/src/Davidson/diag_restart_save_one_state.irp.f b/src/DavidsonUndressed/diag_restart_save_one_state.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_one_state.irp.f rename to src/DavidsonUndressed/diag_restart_save_one_state.irp.f diff --git a/src/Davidson/guess_lowest_state.irp.f b/src/DavidsonUndressed/guess_lowest_state.irp.f similarity index 100% rename from src/Davidson/guess_lowest_state.irp.f rename to src/DavidsonUndressed/guess_lowest_state.irp.f diff --git a/src/Davidson/null_dressing_vector.irp.f b/src/DavidsonUndressed/null_dressing_vector.irp.f similarity index 100% rename from src/Davidson/null_dressing_vector.irp.f rename to src/DavidsonUndressed/null_dressing_vector.irp.f diff --git a/src/Davidson/print_H_matrix_restart.irp.f b/src/DavidsonUndressed/print_H_matrix_restart.irp.f similarity index 100% rename from src/Davidson/print_H_matrix_restart.irp.f rename to src/DavidsonUndressed/print_H_matrix_restart.irp.f diff --git a/src/Davidson/print_energy.irp.f b/src/DavidsonUndressed/print_energy.irp.f similarity index 100% rename from src/Davidson/print_energy.irp.f rename to src/DavidsonUndressed/print_energy.irp.f diff --git a/src/Davidson_Utils/NEEDED_CHILDREN_MODULES b/src/Davidson_Utils/NEEDED_CHILDREN_MODULES deleted file mode 100644 index aae89501..00000000 --- a/src/Davidson_Utils/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants diff --git a/src/Davidson_Utils/README.rst b/src/Davidson_Utils/README.rst deleted file mode 100644 index 19499c1f..00000000 --- a/src/Davidson_Utils/README.rst +++ /dev/null @@ -1,331 +0,0 @@ -Davidson_Utils -============== - -Abstract module for Davidson diagonalization. Contains everything required for the -Davidson algorithm, dressed or not. If a dressing is used, the dressing column should -be defined and the DavidsonDressed module should be used. If no dressing is required, -the Davidson module should be used, and it has a default null dressing vector. - - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -.. image:: tree_dependency.png - -* `Determinants `_ - -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -`ci_eigenvectors `_ - Eigenvectors/values of the CI matrix - - -`ci_eigenvectors_s2 `_ - Eigenvectors/values of the CI matrix - - -`ci_electronic_energy `_ - Eigenvectors/values of the CI matrix - - -`ci_energy `_ - N_states lowest eigenvalues of the CI matrix - - -`davidson_collector `_ - Undocumented - - -`davidson_converged `_ - True if the Davidson algorithm is converged - - -`davidson_criterion `_ - Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] - - -`davidson_diag `_ - Davidson diagonalization. - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit number for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hjj `_ - Davidson diagonalization with specific diagonal elements of the H matrix - .br - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - N_st_diag : Number of states in which H is diagonalized - .br - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hjj_sjj `_ - Davidson diagonalization with specific diagonal elements of the H matrix - .br - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - .br - S2_out : Output : s^2 - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - N_st_diag : Number of states in which H is diagonalized. Assumed > sze - .br - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hs2 `_ - Davidson diagonalization. - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit number for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_pull_results `_ - Undocumented - - -`davidson_push_results `_ - Undocumented - - -`davidson_run_slave `_ - Undocumented - - -`davidson_slave `_ - Undocumented - - -`davidson_slave_inproc `_ - Undocumented - - -`davidson_slave_tcp `_ - Undocumented - - -`davidson_slave_work `_ - Undocumented - - -`davidson_sze_max `_ - Number of micro-iterations before re-contracting - - -`det_inf `_ - Ordering function for determinants - - -`diag_and_save `_ - Undocumented - - -`diagonalize_ci `_ - Replace the coefficients of the CI states by the coefficients of the - eigenstates of the CI matrix - - -`disk_based_davidson `_ - If true, disk space is used to store the vectors - - -`distributed_davidson `_ - If true, use the distributed algorithm - - -`find_reference `_ - Undocumented - - -`first_guess `_ - Select all the determinants with the lowest energy as a starting point. - - -`h_s2_u_0_nstates `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - S2_jj : array of - - -`h_s2_u_0_nstates_openmp `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - Assumes that the determinants are in psi_det - .br - istart, iend, ishift, istep are used in ZMQ parallelization. - - -`h_s2_u_0_nstates_openmp_work `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_1 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_2 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_3 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_4 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_n_int `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_test `_ - Undocumented - - -`h_s2_u_0_nstates_zmq `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - S2_jj : array of - - -`h_u_0_nstates `_ - Computes v_0 = H|u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - - -`n_states_diag `_ - Number of states to consider during the Davdison diagonalization - - -`nthreads_davidson `_ - Number of threads for Davdison - - -`print_h_matrix_restart `_ - Undocumented - - -`provide_everything `_ - Undocumented - - -`psi_energy `_ - Energy of the current wave function - - -`routine `_ - Undocumented - - -`sort_dets_ab `_ - Uncodumented : TODO - - -`sort_dets_ab_v `_ - Uncodumented : TODO - - -`sort_dets_ba_v `_ - Uncodumented : TODO - - -`state_following `_ - If true, the states are re-ordered to match the input states - - -`tamiser `_ - Uncodumented : TODO - - -`threshold_davidson `_ - Thresholds of Davidson's algorithm - - -`u_0_h_u_0 `_ - Computes e_0 = / - .br - n : number of determinants - .br -