diff --git a/.travis.yml b/.travis.yml index 0e78a8c6..56c55504 100644 --- a/.travis.yml +++ b/.travis.yml @@ -27,7 +27,7 @@ python: script: - ./configure --production ./config/gfortran.cfg - source ./quantum_package.rc - - qp_install_module.py install Full_CI Hartree_Fock + - qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD - ninja - cd ocaml ; make ; cd - - cd testing_no_regression ; ./unit_test.py diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 258410a1..c6707c3e 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -118,69 +118,101 @@ Documentation Undocumented -`h_apply_cas_sd `_ +`h_apply_cas_sd `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cas_sd_diexc `_ +`h_apply_cas_sd_diexc `_ + Undocumented + + +`h_apply_cas_sd_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_monoexc `_ +`h_apply_cas_sd_diexcp `_ + Undocumented + + +`h_apply_cas_sd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_pt2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ + Undocumented + + +`h_apply_cas_sd_pt2_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_pt2_diexcp `_ + Undocumented + + +`h_apply_cas_sd_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cas_sd_selected_diexc `_ +`h_apply_cas_sd_selected_diexc `_ + Undocumented + + +`h_apply_cas_sd_selected_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_diexcp `_ + Undocumented + + +`h_apply_cas_sd_selected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip `_ +`h_apply_cas_sd_selected_no_skip `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cas_sd_selected_no_skip_diexc `_ +`h_apply_cas_sd_selected_no_skip_diexc `_ + Undocumented + + +`h_apply_cas_sd_selected_no_skip_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip_monoexc `_ +`h_apply_cas_sd_selected_no_skip_diexcp `_ + Undocumented + + +`h_apply_cas_sd_selected_no_skip_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index bc2307cd..949f97c5 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -27,137 +27,201 @@ Documentation Undocumented -`h_apply_fci `_ +`h_apply_fci `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_fci_diexc `_ +`h_apply_fci_diexc `_ + Undocumented + + +`h_apply_fci_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_mono `_ +`h_apply_fci_diexcp `_ + Undocumented + + +`h_apply_fci_mono `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_fci_mono_diexc `_ +`h_apply_fci_mono_diexc `_ + Undocumented + + +`h_apply_fci_mono_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_mono_monoexc `_ +`h_apply_fci_mono_diexcp `_ + Undocumented + + +`h_apply_fci_mono_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_monoexc `_ +`h_apply_fci_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip `_ +`h_apply_fci_no_skip `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_fci_no_skip_diexc `_ +`h_apply_fci_no_skip_diexc `_ + Undocumented + + +`h_apply_fci_no_skip_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip_monoexc `_ +`h_apply_fci_no_skip_diexcp `_ + Undocumented + + +`h_apply_fci_no_skip_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2 `_ +`h_apply_fci_pt2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_fci_pt2_diexc `_ +`h_apply_fci_pt2_diexc `_ + Undocumented + + +`h_apply_fci_pt2_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2_monoexc `_ +`h_apply_fci_pt2_diexcp `_ + Undocumented + + +`h_apply_fci_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho `_ +`h_apply_pt2_mono_delta_rho `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_pt2_mono_delta_rho_diexc `_ +`h_apply_pt2_mono_delta_rho_diexc `_ + Undocumented + + +`h_apply_pt2_mono_delta_rho_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho_monoexc `_ +`h_apply_pt2_mono_delta_rho_diexcp `_ + Undocumented + + +`h_apply_pt2_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho `_ +`h_apply_pt2_mono_di_delta_rho `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_pt2_mono_di_delta_rho_diexc `_ +`h_apply_pt2_mono_di_delta_rho_diexc `_ + Undocumented + + +`h_apply_pt2_mono_di_delta_rho_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho_monoexc `_ +`h_apply_pt2_mono_di_delta_rho_diexcp `_ + Undocumented + + +`h_apply_pt2_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho `_ +`h_apply_select_mono_delta_rho `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_select_mono_delta_rho_diexc `_ +`h_apply_select_mono_delta_rho_diexc `_ + Undocumented + + +`h_apply_select_mono_delta_rho_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho_monoexc `_ +`h_apply_select_mono_delta_rho_diexcp `_ + Undocumented + + +`h_apply_select_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho `_ +`h_apply_select_mono_di_delta_rho `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_select_mono_di_delta_rho_diexc `_ +`h_apply_select_mono_di_delta_rho_diexc `_ + Undocumented + + +`h_apply_select_mono_di_delta_rho_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho_monoexc `_ +`h_apply_select_mono_di_delta_rho_diexcp `_ + Undocumented + + +`h_apply_select_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 56b519f2..a332ad0c 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -1,171 +1,3 @@ -=========== -MRCC Module -=========== - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Perturbation `_ -* `Selectors_full `_ -* `Generators_full `_ -* `Psiref_Utils `_ - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -`ci_eigenvectors_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_eigenvectors_s2_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_electronic_energy_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_energy_dressed `_ - N_states lowest eigenvalues of the dressed CI matrix - - -`davidson_diag_hjj_mrcc `_ - 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 - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_mrcc `_ - 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 - - -`delta_ii `_ - Dressing matrix in N_det basis - - -`delta_ij `_ - Dressing matrix in N_det basis - - -`diagonalize_ci_dressed `_ - Replace the coefficients of the CI states by the coefficients of the - eigenstates of the CI matrix - - -`find_triples_and_quadruples `_ - Undocumented - - -`h_apply_mrcc `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_mrcc_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_mrcc_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_matrix_dressed `_ - Dressed H with Delta_ij - - -`h_u_0_mrcc `_ - Computes v_0 = H|u_0> - .br - n : number of determinants - .br - H_jj : array of - - -`lambda_mrcc `_ - cm/ or perturbative 1/Delta_E(m) - - -`lambda_mrcc_tmp `_ - Undocumented - - -`lambda_pert `_ - cm/ or perturbative 1/Delta_E(m) - - -`mrcc_dress `_ - Undocumented - - -`mrcc_dress_simple `_ - Undocumented - - -`mrcc_iterations `_ - Undocumented - - -`oscillations `_ - Undocumented - - -`pert_determinants `_ - Undocumented - - -`psi_ref_lock `_ - Locks on ref determinants to fill delta_ij - - -`run_mrcc `_ - Undocumented - - -`set_generators_bitmasks_as_holes_and_particles `_ - Undocumented - Needed Modules ============== .. Do not edit this section It was auto-generated @@ -374,7 +206,7 @@ Documentation Find A.C = B -`find_triples_and_quadruples `_ +`find_triples_and_quadruples `_ Undocumented @@ -400,6 +232,22 @@ Documentation Undocumented +`gen_det_idx `_ + Undocumented + + +`gen_det_shortcut `_ + Undocumented + + +`gen_det_sorted `_ + Undocumented + + +`gen_det_version `_ + Undocumented + + `get_pseudo_inverse `_ Find C = A^-1 @@ -472,7 +320,7 @@ Documentation H_jj : array of -`h_u_0_mrcc_org `_ +`h_u_0_mrcc_org `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -781,10 +629,6 @@ Documentation Undocumented -`mrcc_dress_simple `_ - Undocumented - - `mrcc_iterations `_ Undocumented diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 2fa09575..abf1b63a 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -431,7 +431,6 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate) do ii=shortcut(sh),shortcut(sh+1)-1 idx(0) = ii - !call filter_connected_davidson_mwen(keys_tmp,shortcut,keys_tmp(1,1,ii),Nint,ii-1,idx) call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx) i = sort_idx(ii) diff --git a/plugins/MRCC_Utils/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f index f427c81f..7fb04144 100644 --- a/plugins/MRCC_Utils/mrcc_dress.irp.f +++ b/plugins/MRCC_Utils/mrcc_dress.irp.f @@ -91,11 +91,44 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n integer :: iint, ipos integer :: i_state, k_sd, l_sd, i_I, i_alpha - integer(bit_kind) :: miniList(Nint, 2, N_det_non_ref), key_mask(Nint, 2) - integer :: idx_miniList(N_det_non_ref), N_miniList + integer(bit_kind),allocatable :: miniList(:,:,:) + integer(bit_kind),intent(in) :: key_mask(Nint, 2) + integer,allocatable :: idx_miniList(:) + integer :: N_miniList, ni - call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) + + allocate(miniList(Nint, 2, max(N_det_generators, N_det_non_ref)), idx_miniList(max(N_det_generators, N_det_non_ref))) + + l = 0 + do ni = 1,Nint + l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2)) + end do + + if(l == 0) then + N_miniList = i_generator-1 + miniList(:,:,:N_miniList) = psi_det_generators(:,:,:N_minilist) + else + N_miniList = 0 + do i=i_generator-1,1,-1 + k = l + do ni=1,nint + k -= popcnt(iand(key_mask(ni,1), psi_det_generators(ni,1,i))) + popcnt(iand(key_mask(ni,2), psi_det_generators(ni,2,i))) + end do + + if(k == 0) then + deallocate(miniList, idx_miniList) + return + end if + if(k <= 2) then + N_minilist += 1 + miniList(:,:,N_minilist) = psi_det_generators(:,:,i) + end if + end do + end if + + + call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) allocate (dIa_hla(N_states,Ndet_non_ref)) @@ -214,61 +247,24 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n enddo enddo deallocate (dIa_hla) + deallocate(miniList, idx_miniList) end + BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ] + gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators) + gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators) + call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int) + call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int) +END_PROVIDER +subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) - -subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc) - use bitmasks - implicit none - - integer, intent(in) :: i_generator,n_selected, Nint, iproc - integer, intent(in) :: Ndet_non_ref - double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*) - - integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) - integer :: i,j,k,m - integer :: new_size - integer :: degree(psi_det_size) - integer :: idx(0:psi_det_size) - logical :: good - - integer(bit_kind) :: tq(Nint,2,n_selected) - integer :: N_tq, c_ref - integer :: connected_to_ref - - call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) - - ! Compute / (E0 - Haa) - double precision :: hka, haa - double precision :: haj - double precision :: f(N_states) - - do i=1,N_tq - call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx) - call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa) - do m=1,N_states - f(m) = 1.d0/(ci_electronic_energy(m)-haa) - enddo - do k=1,idx(0) - call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka) - do j=k,idx(0) - call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj) - do m=1,N_states - delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m) - delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m) - enddo - enddo - enddo - enddo -end - - -subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) use bitmasks implicit none @@ -283,18 +279,31 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq integer(bit_kind), intent(out) :: tq(Nint,2,n_selected) integer, intent(out) :: N_tq - integer :: c_ref - integer :: connected_to_ref - + + integer :: nt,ni + + + integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators) + integer,intent(in) :: N_miniList + + + N_tq = 0 - do i=1,N_selected - c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, & - i_generator,N_det_generators) - - if (c_ref /= 0) then - cycle - endif + i_loop : do i=1,N_selected + do j=1,N_miniList + nt = 0 + do ni=1,Nint + nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i))) + end do + if(nt <= 4) then + cycle i_loop + end if + end do +! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, & +! i_generator,N_det_generators) /= 0) then +! cycle i_loop +! end if ! Select determinants that are triple or quadruple excitations ! from the ref @@ -316,8 +325,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq enddo endif endif - enddo - + enddo i_loop end diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index aa6ebf54..0307ec12 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -107,22 +107,22 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. @@ -142,7 +142,7 @@ Documentation routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. @@ -152,22 +152,22 @@ Documentation routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. @@ -187,7 +187,7 @@ Documentation routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index fe360a96..f90eb0c8 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -31,30 +31,30 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl end do end do -! GEL D'ELECTRONS -! nt = 0 +! ! GEL D'ELECTRONS +! ! nt = 0 ! do i=1,i_generator-1 ! if(key_in(1,1) == key_prev(1,1,i)) then ! tmp = xor(key_in(1,2), key_prev(1,2,i)) ! if(popcnt(tmp) == 2) then ! ns = 1+trailz(iand(tmp, key_in(1,2))) -! if(status(ns, 2) /= 0) then -! nt += 1 -! end if +! ! if(status(ns, 2) /= 0) then +! ! nt += 1 +! ! end if ! status(ns, 2) = 0 ! end if ! else if(key_in(1,2) == key_prev(1,2,i)) then ! tmp = xor(key_in(1,1), key_prev(1,1,i)) ! if(popcnt(tmp) == 2) then ! ns = 1+trailz(iand(tmp, key_in(1,1))) -! if(status(ns, 1) /= 0) then -! nt += 1 -! end if +! ! if(status(ns, 1) /= 0) then +! ! nt += 1 +! ! end if ! status(ns, 1) = 0 ! end if ! end if ! end do -! print *, "nt", nt, i_generator +! ! print *, "nt", nt, i_generator do sp=1,2 diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index d12d8426..17b69577 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -1,42 +1,3 @@ -=========== -Dets Module -=========== - -This module contains the determinants of the CI wave function. - -H is applied on the list of generator determinants. Selected determinants -are added into the *H_apply buffer*. Then the new wave function is -constructred as the concatenation of the odl wave function and -some determinants of the H_apply buffer. Generator determinants are built -as a subset of the determinants of the wave function. - - -Assumptions -=========== - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. - -* The MOs are orthonormal -* All the determinants have the same number of electrons -* The determinants are orthonormal -* The number of generator determinants <= the number of determinants -* All the determinants in the H_apply buffer are supposed to be different from the - wave function determinants -* All the determinants in the H_apply buffer are supposed to be unique - - -Needed Modules -============== - -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Integrals_Monoelec `_ -* `Integrals_Bielec `_ - Needed Modules ============== .. Do not edit this section It was auto-generated @@ -157,11 +118,11 @@ Documentation of alpha and beta determinants -`davidson_converged `_ +`davidson_converged `_ True if the Davidson algorithm is converged -`davidson_criterion `_ +`davidson_criterion `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -184,7 +145,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_hjj `_ +`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 @@ -213,7 +174,7 @@ Documentation Max number of Davidson sizes -`davidson_threshold `_ +`davidson_threshold `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -229,7 +190,7 @@ Documentation det_coef -`det_connections `_ +`det_connections `_ Build connection proxy between determinants @@ -317,7 +278,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_davidson `_ +`filter_connected_davidson `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the determinants in the array key1 that interact @@ -327,7 +288,7 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_davidson_shortcut `_ +`filter_connected_davidson_shortcut `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the determinants in the array key1 that interact @@ -337,7 +298,7 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_davidson_warp `_ +`filter_connected_davidson_warp `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the determinants in the array key1 that interact @@ -347,7 +308,7 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_i_h_psi0 `_ +`filter_connected_i_h_psi0 `_ returns the array idx which contains the index of the .br determinants in the array key1 that interact @@ -357,7 +318,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_i_h_psi0_sc2 `_ +`filter_connected_i_h_psi0_sc2 `_ standard filter_connected_i_H_psi but returns in addition .br the array of the index of the non connected determinants to key1 @@ -369,16 +330,6 @@ Documentation to repeat the excitations -`filter_connected_sorted_ab `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - idx(0) is the number of determinants that interact with key1 - .br - Determinants are taken from the psi_det_sorted_ab array - - `generate_all_alpha_beta_det_products `_ Create a wave function from all possible alpha x beta determinants @@ -457,7 +408,7 @@ Documentation H_jj : array of -`h_u_0_org `_ +`h_u_0_org `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -556,7 +507,7 @@ Documentation Energy of the reference bitmask used in Slater rules -`n_con_int `_ +`n_con_int `_ Number of integers to represent the connections between determinants @@ -921,7 +872,15 @@ Documentation for a given couple of hole/particle excitations i. -`sort_dets_ab `_ +`sort_dets_ab `_ + Undocumented + + +`sort_dets_ab_v `_ + Undocumented + + +`sort_dets_ba_v `_ Undocumented diff --git a/src/Determinants/davidson.irp.f b/src/Determinants/davidson.irp.f index 626ecec3..03a699c7 100644 --- a/src/Determinants/davidson.irp.f +++ b/src/Determinants/davidson.irp.f @@ -121,6 +121,77 @@ subroutine tamiser(key, idx, no, n, Nint, N_key) end subroutine +subroutine sort_dets_ba_v(key, idx, shortcut, version, N_key, Nint) + + use bitmasks + implicit none + integer(bit_kind),intent(inout) :: key(Nint,2,N_key) + integer,intent(out) :: idx(N_key) + integer,intent(out) :: shortcut(0:N_key+1) + integer(bit_kind),intent(out) :: version(Nint,N_key+1) + integer, intent(in) :: Nint, N_key + integer(bit_kind) :: tmp(Nint, 2,N_key) + + tmp(:,1,:N_key) = key(:,2,:N_key) + tmp(:,2,:N_key) = key(:,1,:N_key) + + + call sort_dets_ab_v(tmp, idx, shortcut, version, N_key, Nint) + + + key(:,1,:N_key) = tmp(:,2,:N_key) + key(:,2,:N_key) = tmp(:,1,:N_key) +end subroutine + + + +subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint) + use bitmasks + implicit none + + integer(bit_kind),intent(inout) :: key(Nint,2,N_key) + integer,intent(out) :: idx(N_key) + integer,intent(out) :: shortcut(0:N_key+1) + integer(bit_kind),intent(out) :: version(Nint,N_key+1) + integer, intent(in) :: Nint, N_key + integer(bit_kind) :: tmp(Nint, 2) + integer :: tmpidx,i,ni + + do i=1,N_key + idx(i) = i + end do + + do i=N_key/2,1,-1 + call tamiser(key, idx, i, N_key, Nint, N_key) + end do + + do i=N_key,2,-1 + tmp(:,:) = key(:,:,i) + key(:,:,i) = key(:,:,1) + key(:,:,1) = tmp(:,:) + tmpidx = idx(i) + idx(i) = idx(1) + idx(1) = tmpidx + call tamiser(key, idx, 1, i-1, Nint, N_key) + end do + + shortcut(0) = 1 + shortcut(1) = 1 + do i=2,N_key + do ni=1,nint + if(key(ni,1,i) /= key(ni,1,i-1)) then + shortcut(0) = shortcut(0) + 1 + shortcut(shortcut(0)) = i + version(:,shortcut(0)) = key(:,1,i) + exit + end if + end do + end do + shortcut(shortcut(0)+1) = N_key+1 +end subroutine + +c + subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint) use bitmasks implicit none diff --git a/src/Determinants/filter_connected.irp.f b/src/Determinants/filter_connected.irp.f index f55643bd..ed4f092e 100644 --- a/src/Determinants/filter_connected.irp.f +++ b/src/Determinants/filter_connected.irp.f @@ -98,65 +98,6 @@ subroutine filter_connected(key1,key2,Nint,sze,idx) end -subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx) - use bitmasks - implicit none - BEGIN_DOC - ! Filters out the determinants that are not connected by H - ! returns the array idx which contains the index of the - ! determinants in the array key1 that interact - ! via the H operator with key2. - ! idx(0) is the number of determinants that interact with key1 - ! - ! Determinants are taken from the psi_det_sorted_ab array - END_DOC - integer, intent(in) :: Nint, sze - integer, intent(in) :: next(2,N_det) - integer(bit_kind), intent(in) :: key1(Nint,2,sze) - integer(bit_kind), intent(in) :: key2(Nint,2) - integer, intent(out) :: idx(0:sze) - - integer :: i,j,l - integer :: degree_x2 - integer(bit_kind) :: det3_1(Nint,2), det3_2(Nint,2) - - ASSERT (Nint > 0) - ASSERT (sze >= 0) - - l=1 - - call filter_3_highest_electrons( key2(1,1), det3_2(1,1), Nint) - if (Nint==1) then - - i = 1 - do while ( i<= sze ) - call filter_3_highest_electrons( key1(1,1,i), det3_1(1,1), Nint) - degree_x2 = popcnt( xor( det3_1(1,1), det3_2(1,1))) - if (degree_x2 > 4) then - i = next(1,i) - cycle - else - degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1)) ) - if (degree_x2 <= 4) then - degree_x2 += popcnt( xor( key1(1,2,i), key2(1,2)) ) - if (degree_x2 <= 4) then - idx(l) = i - l += 1 - endif - endif - i += 1 - endif - enddo - - else - - print *, 'Not implemented', irp_here - stop 1 - - endif - idx(0) = l-1 -end - subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx) use bitmasks @@ -337,6 +278,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx) PROVIDE N_con_int det_connections + ASSERT (Nint > 0) ASSERT (sze >= 0) diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 72615089..06dcb9b7 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1251,9 +1251,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint) allocate(idx(0:n), vt(n)) Vt = 0.d0 v_0 = 0.d0 + !$OMP DO SCHEDULE(dynamic) - + do sh=1,shortcut(0) warp(1,0) = 0 do ii=1,sh!shortcut(0) diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 986d7216..a612dcc7 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,83 +203,95 @@ Documentation Output file for Bitmask +`output_cas_sd `_ + Output file for CAS_SD + + `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_determinants `_ Output file for Determinants -`output_electrons `_ +`output_electrons `_ Output file for Electrons -`output_ezfio_files `_ +`output_ezfio_files `_ Output file for Ezfio_files -`output_generators_full `_ +`output_full_ci `_ + Output file for Full_CI + + +`output_generators_cas `_ + Output file for Generators_CAS + + +`output_generators_full `_ Output file for Generators_full -`output_hartree_fock `_ +`output_hartree_fock `_ Output file for Hartree_Fock -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc_cassd `_ +`output_mrcc_cassd `_ Output file for MRCC_CASSD -`output_mrcc_utils `_ +`output_mrcc_utils `_ Output file for MRCC_Utils -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_psiref_cas `_ +`output_psiref_cas `_ Output file for Psiref_CAS -`output_psiref_utils `_ +`output_psiref_utils `_ Output file for Psiref_Utils -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils