From 60255980e9cbc747e7a61cc5f112e42b81abef34 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Feb 2019 23:51:09 +0100 Subject: [PATCH] Mono -> Single --- REPLACE | 14 +++++ src/davidson/u0_h_u0.irp.f | 4 +- src/davidson/u0_wee_u0.irp.f | 4 +- src/determinants/connected_to_ref.irp.f | 18 +++--- src/determinants/create_excitations.irp.f | 2 +- src/determinants/density_matrix.irp.f | 4 +- src/determinants/example.irp.f | 4 +- src/determinants/h_apply.template.f | 4 +- ...ec.irp.f => single_excitation_two_e.irp.f} | 8 +-- src/determinants/single_excitations.irp.f | 8 +-- src/determinants/slater_rules.irp.f | 56 +++++++++---------- src/determinants/slater_rules_wee_mono.irp.f | 14 ++--- src/mo_one_e_ints/mo_one_e_ints.irp.f | 6 +- src/perturbation/perturbation.template.f | 4 +- 14 files changed, 82 insertions(+), 68 deletions(-) rename src/determinants/{mono_excitations_bielec.irp.f => single_excitation_two_e.irp.f} (96%) diff --git a/REPLACE b/REPLACE index b23f324c..555616ac 100644 --- a/REPLACE +++ b/REPLACE @@ -183,3 +183,17 @@ qp_name save_one_body_dm -r save_one_e_dm qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo qp_name two_electron_energy -r two_e_energy +qp_name do_mono_excitation -r do_single_excitation +qp_name get_mono_excitation -r get_single_excitation +qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock +qp_name is_connected_to_by_mono -r is_connected_to_by_single +qp_name connected_to_ref_by_mono -r connected_to_ref_by_single +qp_name mono_excitation_wee -r single_excitation_wee +qp_name get_mono_excitation_spin +qp_name get_mono_excitation_spin -r get_single_excitation_spin +qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single +qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange +qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange +qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose +qp_name i_h_j_mono_spin -r i_h_j_single_spin +qp_name i_Wee_j_mono -r i_Wee_j_single diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index cec05a9d..1acc3c5b 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -483,7 +483,7 @@ compute_singles=.True. ASSERT (lrow <= N_det_alpha_unique) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) - call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 1, hij) + call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij) !DIR$ LOOP COUNT AVG(4) do l=1,N_st @@ -568,7 +568,7 @@ compute_singles=.True. ASSERT (lcol <= N_det_beta_unique) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) - call i_H_j_mono_spin( tmp_det, tmp_det2, $N_int, 2, hij) + call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij) l_a = psi_bilinear_matrix_transp_order(l_b) ASSERT (l_a <= N_det) !DIR$ LOOP COUNT AVG(4) diff --git a/src/davidson/u0_wee_u0.irp.f b/src/davidson/u0_wee_u0.irp.f index 1b16bfa1..c1f163d4 100644 --- a/src/davidson/u0_wee_u0.irp.f +++ b/src/davidson/u0_wee_u0.irp.f @@ -304,7 +304,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart ASSERT (lrow <= N_det_alpha_unique) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) - call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 1, hij) + call i_Wee_j_single( tmp_det, tmp_det2, $N_int, 1, hij) do l=1,N_st v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a) @@ -384,7 +384,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart ASSERT (lcol <= N_det_beta_unique) tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol) - call i_Wee_j_mono( tmp_det, tmp_det2, $N_int, 2, hij) + call i_Wee_j_single( tmp_det, tmp_det2, $N_int, 2, hij) l_a = psi_bilinear_matrix_transp_order(l_b) ASSERT (l_a <= N_det) do l=1,N_st diff --git a/src/determinants/connected_to_ref.irp.f b/src/determinants/connected_to_ref.irp.f index c3760f69..086f19d1 100644 --- a/src/determinants/connected_to_ref.irp.f +++ b/src/determinants/connected_to_ref.irp.f @@ -185,7 +185,7 @@ end -logical function is_connected_to_by_mono(key,keys,Nint,Ndet) +logical function is_connected_to_by_single(key,keys,Nint,Ndet) use bitmasks implicit none BEGIN_DOC @@ -202,7 +202,7 @@ logical function is_connected_to_by_mono(key,keys,Nint,Ndet) ASSERT (Nint > 0) ASSERT (Nint == N_int) - is_connected_to_by_mono = .false. + is_connected_to_by_single = .false. do i=1,Ndet degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + & @@ -214,7 +214,7 @@ logical function is_connected_to_by_mono(key,keys,Nint,Ndet) if (degree_x2 > 2) then cycle else - is_connected_to_by_mono = .true. + is_connected_to_by_single = .true. return endif enddo @@ -333,7 +333,7 @@ end -integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) +integer function connected_to_ref_by_single(key,keys,Nint,N_past_in,Ndet) use bitmasks implicit none BEGIN_DOC @@ -368,7 +368,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) ASSERT (Nint > 0) ASSERT (Nint == N_int) - connected_to_ref_by_mono = 0 + connected_to_ref_by_single = 0 N_past = max(1,N_past_in) if (Nint == 1) then @@ -380,7 +380,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) else if (degree_x2 == 4)then cycle else if(degree_x2 == 2)then - connected_to_ref_by_mono = i + connected_to_ref_by_single = i return endif enddo @@ -400,7 +400,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) else if (degree_x2 == 4)then cycle else if(degree_x2 == 2)then - connected_to_ref_by_mono = i + connected_to_ref_by_single = i return endif enddo @@ -421,7 +421,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) else if (degree_x2 == 4)then cycle else if(degree_x2 == 2)then - connected_to_ref_by_mono = i + connected_to_ref_by_single = i return endif enddo @@ -442,7 +442,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) else if (degree_x2 == 4)then cycle else if(degree_x2 == 2)then - connected_to_ref_by_mono = i + connected_to_ref_by_single = i return endif enddo diff --git a/src/determinants/create_excitations.irp.f b/src/determinants/create_excitations.irp.f index d1bd0dd4..816006be 100644 --- a/src/determinants/create_excitations.irp.f +++ b/src/determinants/create_excitations.irp.f @@ -1,4 +1,4 @@ -subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) +subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok) implicit none BEGIN_DOC ! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f index bc5f45b5..a9630977 100644 --- a/src/determinants/density_matrix.irp.f +++ b/src/determinants/density_matrix.irp.f @@ -150,7 +150,7 @@ END_PROVIDER call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int) if (degree == 1) then exc = 0 - call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) + call get_single_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) call decode_exc_spin(exc,h1,p1,h2,p2) do m=1,N_states ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase @@ -206,7 +206,7 @@ END_PROVIDER call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int) if (degree == 1) then exc = 0 - call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) + call get_single_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) call decode_exc_spin(exc,h1,p1,h2,p2) do m=1,N_states ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase diff --git a/src/determinants/example.irp.f b/src/determinants/example.irp.f index 97bc5388..4d5b6b55 100644 --- a/src/determinants/example.irp.f +++ b/src/determinants/example.irp.f @@ -29,7 +29,7 @@ subroutine example_determinants print*,'h1 --> p1 of spin s1' print*,'i_ok == +1 : excitation is possible ' print*,'i_ok == -1 : excitation is NOT possible ' - call do_mono_excitation(det_i,h1,p1,s1,i_ok) + call do_single_excitation(det_i,h1,p1,s1,i_ok) print*,'h1,p1,s1,i_ok' print*, h1,p1,s1,i_ok if(i_ok == -1)then @@ -54,7 +54,7 @@ subroutine example_determinants h1 = elec_alpha_num p1 = elec_alpha_num + 1 s1 = 2 - call do_mono_excitation(det_i,h1,p1,s1,i_ok) + call do_single_excitation(det_i,h1,p1,s1,i_ok) print*,'h1,p1,s1,i_ok' print*, h1,p1,s1,i_ok call i_H_j(det_i,det_i,N_int,h0i) diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f index 8149b664..169bd47e 100644 --- a/src/determinants/h_apply.template.f +++ b/src/determinants/h_apply.template.f @@ -236,7 +236,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl call bitstring_to_list_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int) call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int) - ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin) + ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin) hole_save = hole ! Build array of the non-zero integrals of second excitation @@ -297,7 +297,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl enddo endif - ! does all the mono excitations of the same spin + ! does all the single excitations of the same spin i=0 do kk = 1,N_elec_in_key_hole_2(ispin) i_b = occ_hole_tmp(kk,ispin) diff --git a/src/determinants/mono_excitations_bielec.irp.f b/src/determinants/single_excitation_two_e.irp.f similarity index 96% rename from src/determinants/mono_excitations_bielec.irp.f rename to src/determinants/single_excitation_two_e.irp.f index a4f46887..f150f531 100644 --- a/src/determinants/mono_excitations_bielec.irp.f +++ b/src/determinants/single_excitation_two_e.irp.f @@ -1,5 +1,5 @@ use bitmasks -subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) +subroutine single_excitation_wee(det_1,det_2,h,p,spin,phase,hij) use bitmasks implicit none integer,intent(in) :: h,p,spin @@ -79,7 +79,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ] enddo double precision :: array_coulomb(mo_num),array_exchange(mo_num) call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) - ! docc ---> virt mono excitations + ! docc ---> virt single excitations do i0 = 1, n_occ_ab(1) i=occ(i0,1) do j0 = 1, n_occ_ab_virt(1) @@ -97,7 +97,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ] enddo enddo - ! virt ---> virt mono excitations + ! virt ---> virt single excitations do i0 = 1, n_occ_ab_virt(1) i=occ_virt(i0,1) do j0 = 1, n_occ_ab_virt(1) @@ -114,7 +114,7 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ] enddo enddo - ! docc ---> docc mono excitations + ! docc ---> docc single excitations do i0 = 1, n_occ_ab(1) i=occ(i0,1) do j0 = 1, n_occ_ab(1) diff --git a/src/determinants/single_excitations.irp.f b/src/determinants/single_excitations.irp.f index 32b2dc0c..03ff0f7e 100644 --- a/src/determinants/single_excitations.irp.f +++ b/src/determinants/single_excitations.irp.f @@ -39,7 +39,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu double precision, allocatable :: array_coulomb(:),array_exchange(:) allocate (array_coulomb(mo_num),array_exchange(mo_num)) call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int) - ! docc ---> virt mono excitations + ! docc ---> virt single excitations do i0 = 1, n_occ_ab(1) i=occ(i0,1) do j0 = 1, n_occ_ab_virt(1) @@ -57,7 +57,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu enddo enddo - ! virt ---> virt mono excitations + ! virt ---> virt single excitations do i0 = 1, n_occ_ab_virt(1) i=occ_virt(i0,1) do j0 = 1, n_occ_ab_virt(1) @@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu enddo enddo - ! docc ---> docc mono excitations + ! docc ---> docc single excitations do i0 = 1, n_occ_ab(1) i=occ(i0,1) do j0 = 1, n_occ_ab(1) @@ -94,7 +94,7 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu END_PROVIDER -subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) +subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) use bitmasks implicit none integer,intent(in) :: h,p,spin diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index d8581397..3f0f9335 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -93,7 +93,7 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint) return case (1) - call get_mono_excitation(det1,det2,exc,phase,Nint) + call get_single_excitation(det1,det2,exc,phase,Nint) return case(0) @@ -336,7 +336,7 @@ end -subroutine get_mono_excitation(det1,det2,exc,phase,Nint) +subroutine get_single_excitation(det1,det2,exc,phase,Nint) use bitmasks implicit none BEGIN_DOC @@ -499,7 +499,7 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2) select case (degree) case (2) call get_double_excitation(key_i,key_j,exc,phase,Nint) - ! Mono alpha, mono beta + ! Single alpha, single beta if (exc(0,1,1) == 1) then if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then s2 = -phase @@ -541,21 +541,21 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2) exc(1,2,2) ,mo_integrals_map) ) endif case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) + call get_single_excitation(key_i,key_j,exc,phase,Nint) !DIR$ FORCEINLINE call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - ! Mono alpha + ! Single alpha if (exc(0,1,1) == 1) then m = exc(1,1,1) p = exc(1,2,1) spin = 1 - ! Mono beta + ! Single beta else m = exc(1,1,2) p = exc(1,2,2) spin = 2 endif - call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) + call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) case (0) double precision, external :: diag_S_mat_elem @@ -602,7 +602,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij) case (2) call get_double_excitation(key_i,key_j,exc,phase,Nint) if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta + ! Single alpha, single beta if(exc(1,1,1) == exc(1,2,2) )then hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) else if (exc(1,2,1) ==exc(1,1,2))then @@ -640,21 +640,21 @@ subroutine i_H_j(key_i,key_j,Nint,hij) exc(1,2,2) ,mo_integrals_map) ) endif case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) + call get_single_excitation(key_i,key_j,exc,phase,Nint) !DIR$ FORCEINLINE call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) if (exc(0,1,1) == 1) then - ! Mono alpha + ! Single alpha m = exc(1,1,1) p = exc(1,2,1) spin = 1 else - ! Mono beta + ! Single beta m = exc(1,1,2) p = exc(1,2,2) spin = 2 endif - call get_mono_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) + call get_single_excitation_from_fock(key_i,key_j,p,m,spin,phase,hij) case (0) hij = diag_H_mat_elem(key_i,Nint) @@ -703,7 +703,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) case (2) call get_double_excitation(key_i,key_j,exc,phase,Nint) if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta + ! Single alpha, single beta hij = phase*get_two_e_integral( & exc(1,1,1), & exc(1,1,2), & @@ -736,12 +736,12 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) exc(1,2,2) ,mo_integrals_map) ) endif case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) + call get_single_excitation(key_i,key_j,exc,phase,Nint) !DIR$ FORCEINLINE call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) has_mipi = .False. if (exc(0,1,1) == 1) then - ! Mono alpha + ! Single alpha m = exc(1,1,1) p = exc(1,2,1) do k = 1, elec_alpha_num @@ -768,7 +768,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) enddo else - ! Mono beta + ! Single beta m = exc(1,1,2) p = exc(1,2,2) do k = 1, elec_beta_num @@ -1060,7 +1060,7 @@ end -subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) +subroutine get_excitation_degree_vector_single(key1,key2,degree,Nint,sze,idx) use bitmasks implicit none BEGIN_DOC @@ -1154,7 +1154,7 @@ subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) end -subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) +subroutine get_excitation_degree_vector_single_or_exchange(key1,key2,degree,Nint,sze,idx) use bitmasks implicit none BEGIN_DOC @@ -1202,7 +1202,7 @@ subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,s enddo else - print*, 'get_excitation_degree_vector_mono_or_exchange not yet implemented for N_int > 1 ...' + print*, 'get_excitation_degree_vector_single_or_exchange not yet implemented for N_int > 1 ...' stop endif @@ -1322,7 +1322,7 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, end -subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) +subroutine get_excitation_degree_vector_single_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) use bitmasks implicit none BEGIN_DOC @@ -1635,7 +1635,7 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni endif else if (degree == 1) then - call get_mono_excitation(det_ref,det_pert,exc,phase,Nint) + call get_single_excitation(det_ref,det_pert,exc,phase,Nint) call decode_exc(exc,1,h1,p1,h2,p2,s1,s2) if (s1 == 1) then diag_H_mat_elem_fock = E0 - fock_diag_tmp(1,h1) & @@ -1926,7 +1926,7 @@ subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint) return case (1) - call get_mono_excitation_spin(det1,det2,exc,phase,Nint) + call get_single_excitation_spin(det1,det2,exc,phase,Nint) return case(0) @@ -2098,7 +2098,7 @@ subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) end -subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) +subroutine get_single_excitation_spin(det1,det2,exc,phase,Nint) use bitmasks implicit none BEGIN_DOC @@ -2174,7 +2174,7 @@ subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) enddo end -subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) +subroutine i_H_j_single_spin(key_i,key_j,Nint,spin,hij) use bitmasks implicit none BEGIN_DOC @@ -2190,8 +2190,8 @@ subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map - call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) - call get_mono_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) + call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) end subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) @@ -2240,8 +2240,8 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij) PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map - call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint) - call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint) + call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint) + call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint) phase = phase*phase2 if (exc(1,1,1) == exc(1,2,2)) then hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) diff --git a/src/determinants/slater_rules_wee_mono.irp.f b/src/determinants/slater_rules_wee_mono.irp.f index ce9b4b59..4c1c9330 100644 --- a/src/determinants/slater_rules_wee_mono.irp.f +++ b/src/determinants/slater_rules_wee_mono.irp.f @@ -1,5 +1,5 @@ -subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) +subroutine i_Wee_j_single(key_i,key_j,Nint,spin,hij) use bitmasks implicit none BEGIN_DOC @@ -15,8 +15,8 @@ subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map - call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) - call mono_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) + call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + call single_excitation_wee(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij) end @@ -188,7 +188,7 @@ subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij) integer :: exc(0:2,2) double precision :: phase - call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) + call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) integer :: m,p m = exc(1,1) p = exc(1,2) @@ -252,7 +252,7 @@ subroutine i_H_j_one_e(key_i,key_j,Nint,hij) if(degree==0)then hij = diag_H_mat_elem_one_e(key_i,N_int) else - call get_mono_excitation(key_i,key_j,exc,phase,Nint) + call get_single_excitation(key_i,key_j,exc,phase,Nint) if (exc(0,1,1) == 1) then ! Mono alpha m = exc(1,1,1) @@ -340,7 +340,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij) exc(1,2,2) ,mo_integrals_map) ) endif case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) + call get_single_excitation(key_i,key_j,exc,phase,Nint) !DIR$ FORCEINLINE call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) if (exc(0,1,1) == 1) then @@ -354,7 +354,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij) p = exc(1,2,2) spin = 2 endif - call mono_excitation_wee(key_i,key_j,p,m,spin,phase,hij) + call single_excitation_wee(key_i,key_j,p,m,spin,phase,hij) case (0) double precision :: diag_wee_mat_elem hij = diag_wee_mat_elem(key_i,Nint) diff --git a/src/mo_one_e_ints/mo_one_e_ints.irp.f b/src/mo_one_e_ints/mo_one_e_ints.irp.f index 88a40f24..ac4b4e3b 100644 --- a/src/mo_one_e_ints/mo_one_e_ints.irp.f +++ b/src/mo_one_e_ints/mo_one_e_ints.irp.f @@ -2,10 +2,10 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)] implicit none integer :: i,j,n,l BEGIN_DOC - ! array of the mono electronic hamiltonian on the MOs basis : - ! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed) + ! array of the one-electron Hamiltonian on the |MO| basis : + ! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed) END_DOC - print*,'Providing the mono electronic integrals' + print*,'Providing the one-electron integrals' IF (read_mo_one_e_integrals) THEN call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) diff --git a/src/perturbation/perturbation.template.f b/src/perturbation/perturbation.template.f index 88c2160a..0a7ca181 100644 --- a/src/perturbation/perturbation.template.f +++ b/src/perturbation/perturbation.template.f @@ -198,7 +198,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_ double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st) double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st) integer :: i,k, c_ref, ni, ex - integer, external :: connected_to_ref_by_mono + integer, external :: connected_to_ref_by_single logical, external :: is_in_wavefunction integer(bit_kind), allocatable :: minilist(:,:,:) @@ -232,7 +232,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_ do i=1,buffer_size - c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det) + c_ref = connected_to_ref_by_single(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det) if (c_ref /= 0) then cycle