diff --git a/data/ezfio_defaults/bi_integrals.ezfio_default b/data/ezfio_defaults/bi_integrals.ezfio_default deleted file mode 100644 index 7cdf7a9b..00000000 --- a/data/ezfio_defaults/bi_integrals.ezfio_default +++ /dev/null @@ -1,9 +0,0 @@ -bielec_integrals - read_ao_integrals False - read_mo_integrals False - write_ao_integrals False - write_mo_integrals False - threshold_ao 1.e-15 - threshold_mo 1.e-15 - direct False - diff --git a/data/ezfio_defaults/cisd_sc2.ezfio_default b/data/ezfio_defaults/cisd_sc2.ezfio_default deleted file mode 100644 index 624ac35d..00000000 --- a/data/ezfio_defaults/cisd_sc2.ezfio_default +++ /dev/null @@ -1,5 +0,0 @@ -cisd_sc2_selected - n_det_max_cisd_sc2 10000 - pt2_max 1.e-4 - do_pt2_end True - diff --git a/scripts/ezfio_interface/convert_ezfio.sh b/scripts/ezfio_interface/convert_ezfio.sh index 71b68fcc..a7752f54 100644 --- a/scripts/ezfio_interface/convert_ezfio.sh +++ b/scripts/ezfio_interface/convert_ezfio.sh @@ -1,5 +1,13 @@ #!/bin/bash # Convert a old ezfio file (with option.irp.f ezfio_default) # into a new EZFIO.cfg type + +# Hartree Fock +# Changin the case, don't know if is needed or not mv $1/Hartree_Fock $1/hartree_fock mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf + +mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf + +# BiInts +mv $1/bi_integrals $1/bielect_integrals \ No newline at end of file diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index bdb52244..38d69ff7 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -304,7 +304,7 @@ def save_ezfio_provider(path_head, dict_code_provider): l_output += [code for code in dict_code_provider.values()] - output = "\n".join(l_output) + output = "\n\n".join(l_output) if output != old_output: with open(path, "w") as f: @@ -366,7 +366,8 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()): # Get the value from dict - name_raw = provider_name.lower() + name_raw = provider_info["ezfio_name"].lower() + fortran_type_raw = provider_info["type"].fortran if "size" in provider_info and not provider_info["size"] == "1": diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py index 21dc8450..a99c0089 100755 --- a/scripts/ezfio_interface/ezfio_generate_provider.py +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -29,7 +29,6 @@ BEGIN_PROVIDER [ %(type)s, %(name)s ] endif %(write)s - END_PROVIDER """.strip() diff --git a/src/BiInts/bi_integrals.ezfio_config b/src/BiInts/bi_integrals.ezfio_config deleted file mode 100644 index e780dce8..00000000 --- a/src/BiInts/bi_integrals.ezfio_config +++ /dev/null @@ -1,9 +0,0 @@ -bielec_integrals - read_ao_integrals logical - read_mo_integrals logical - write_ao_integrals logical - write_mo_integrals logical - threshold_ao double precision - threshold_mo double precision - direct logical - diff --git a/src/BiInts/options.irp.f b/src/BiInts/options.irp.f deleted file mode 100644 index 3a54fd19..00000000 --- a/src/BiInts/options.irp.f +++ /dev/null @@ -1,46 +0,0 @@ -BEGIN_SHELL [ /usr/bin/python ] -from ezfio_with_default import EZFIO_Provider -T = EZFIO_Provider() -T.set_type ( "logical" ) -T.set_name ( "do_direct_integrals" ) -T.set_doc ( "If true, compute integrals on the fly" ) -T.set_ezfio_dir ( "bielec_integrals" ) -T.set_ezfio_name( "direct" ) -T.set_output ( "output_biints" ) -print T - -T.set_type ( "logical" ) -T.set_name ( "write_mo_integrals" ) -T.set_doc ( "If true, write MO integrals in EZFIO" ) -T.set_ezfio_name( "write_mo_integrals" ) -print T - -T.set_name ( "write_ao_integrals" ) -T.set_doc ( "If true, write AO integrals in EZFIO" ) -T.set_ezfio_name( "write_ao_integrals" ) -print T - -T.set_name ( "read_mo_integrals" ) -T.set_doc ( "If true, read MO integrals in EZFIO" ) -T.set_ezfio_name( "read_mo_integrals" ) -print T - -T.set_name ( "read_ao_integrals" ) -T.set_doc ( "If true, read AO integrals in EZFIO" ) -T.set_ezfio_name( "read_ao_integrals" ) -print T - -T.set_type ( "double precision" ) -T.set_name ( "ao_integrals_threshold" ) -T.set_doc ( "If < ao_integrals_threshold, = 0" ) -T.set_ezfio_name( "threshold_ao" ) -print T - -T.set_name ( "mo_integrals_threshold" ) -T.set_doc ( "If < mo_integrals_threshold, = 0" ) -T.set_ezfio_name( "threshold_mo" ) -print T - -END_SHELL - - diff --git a/src/BiInts/ASSUMPTIONS.rst b/src/Bielec_integrals/ASSUMPTIONS.rst similarity index 100% rename from src/BiInts/ASSUMPTIONS.rst rename to src/Bielec_integrals/ASSUMPTIONS.rst diff --git a/src/Bielec_integrals/EZFIO.cfg b/src/Bielec_integrals/EZFIO.cfg new file mode 100644 index 00000000..61c58c51 --- /dev/null +++ b/src/Bielec_integrals/EZFIO.cfg @@ -0,0 +1,44 @@ +[do_direct_integrals] +type: logical +doc: If true, compute integrals on the fly +interface: input +default: False +ezfio_name: direct + +[write_ao_integrals] +type: logical +doc: If true, write AO integrals in EZFIO +interface: input +default: False + +[write_mo_integrals] +type: logical +doc: If true, write MO integrals in EZFIO +interface: input +default: False + +[read_ao_integrals] +type: logical +doc: If true, read AO integrals in EZFIO +interface: input +default: False + +[read_mo_integrals] +type: logical +doc: If true, read MO integrals in EZFIO +interface: input +default: False + +[ao_integrals_threshold] +type: Threshold +doc: If < ao_integrals_threshold => = 0 +interface: input +default: 1.e-15 +ezfio_name: threshold_ao + +[mo_integrals_threshold] +type: Threshold +doc: If < ao_integrals_threshold => = 0 +interface: input +default: 1.e-15 +ezfio_name: threshold_mo \ No newline at end of file diff --git a/src/BiInts/Makefile b/src/Bielec_integrals/Makefile similarity index 100% rename from src/BiInts/Makefile rename to src/Bielec_integrals/Makefile diff --git a/src/BiInts/NEEDED_MODULES b/src/Bielec_integrals/NEEDED_MODULES similarity index 100% rename from src/BiInts/NEEDED_MODULES rename to src/Bielec_integrals/NEEDED_MODULES diff --git a/src/BiInts/README.rst b/src/Bielec_integrals/README.rst similarity index 100% rename from src/BiInts/README.rst rename to src/Bielec_integrals/README.rst diff --git a/src/BiInts/ao_bi_integrals.irp.f b/src/Bielec_integrals/ao_bi_integrals.irp.f similarity index 97% rename from src/BiInts/ao_bi_integrals.irp.f rename to src/Bielec_integrals/ao_bi_integrals.irp.f index 67fc0a1b..f2645c6d 100644 --- a/src/BiInts/ao_bi_integrals.irp.f +++ b/src/Bielec_integrals/ao_bi_integrals.irp.f @@ -356,7 +356,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] integer :: load_ao_integrals print*,'Reading the AO integrals' if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then - write(output_BiInts,*) 'AO integrals provided' + write(output_bielec_integrals,*) 'AO integrals provided' ao_bielec_integrals_in_map = .True. return endif @@ -374,7 +374,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] PROVIDE progress_bar call omp_init_lock(lock) lmax = ao_num*(ao_num+1)/2 - write(output_BiInts,*) 'Providing the AO integrals' + write(output_bielec_integrals,*) 'Providing the AO integrals' call wall_time(wall_0) call wall_time(wall_1) call cpu_time(cpu_1) @@ -385,7 +385,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] !$OMP DEFAULT(NONE) & !$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, & !$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, & - !$OMP ao_overlap_abs,ao_overlap,output_BiInts,abort_here, & + !$OMP ao_overlap_abs,ao_overlap,output_bielec_integrals,abort_here, & !$OMP wall_0,progress_bar,progress_value) allocate(buffer_i(size_buffer)) @@ -452,7 +452,7 @@ IRP_ENDIF if (thread_num == 0) then if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 - write(output_BiInts,*) 100.*float(kk)/float(lmax), '% in ', & + write(output_bielec_integrals,*) 100.*float(kk)/float(lmax), '% in ', & wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB' progress_value = dble(map_mb(ao_integrals_map)) endif @@ -469,21 +469,21 @@ IRP_ENDIF stop 'Aborting in AO integrals calculation' endif IRP_IF COARRAY - write(output_BiInts,*) 'Communicating the map' + write(output_bielec_integrals,*) 'Communicating the map' call communicate_ao_integrals() IRP_ENDIF COARRAY - write(output_BiInts,*) 'Sorting the map' + write(output_bielec_integrals,*) 'Sorting the map' call map_sort(ao_integrals_map) call cpu_time(cpu_2) call wall_time(wall_2) integer(map_size_kind) :: get_ao_map_size, ao_map_size ao_map_size = get_ao_map_size() - write(output_BiInts,*) 'AO integrals provided:' - write(output_BiInts,*) ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' - write(output_BiInts,*) ' Number of AO integrals :', ao_map_size - write(output_BiInts,*) ' cpu time :',cpu_2 - cpu_1, 's' - write(output_BiInts,*) ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + write(output_bielec_integrals,*) 'AO integrals provided:' + write(output_bielec_integrals,*) ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' + write(output_bielec_integrals,*) ' Number of AO integrals :', ao_map_size + write(output_bielec_integrals,*) ' cpu time :',cpu_2 - cpu_1, 's' + write(output_bielec_integrals,*) ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' ao_bielec_integrals_in_map = .True. if (write_ao_integrals) then diff --git a/src/BiInts/gauss_legendre.irp.f b/src/Bielec_integrals/gauss_legendre.irp.f similarity index 100% rename from src/BiInts/gauss_legendre.irp.f rename to src/Bielec_integrals/gauss_legendre.irp.f diff --git a/src/BiInts/map_integrals.irp.f b/src/Bielec_integrals/map_integrals.irp.f similarity index 99% rename from src/BiInts/map_integrals.irp.f rename to src/Bielec_integrals/map_integrals.irp.f index ae50207e..1426288a 100644 --- a/src/BiInts/map_integrals.irp.f +++ b/src/Bielec_integrals/map_integrals.irp.f @@ -13,7 +13,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ] call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) sze = key_max call map_init(ao_integrals_map,sze) - write(output_BiInts,*) 'AO map initialized' + write(output_bielec_integrals,*) 'AO map initialized' END_PROVIDER subroutine bielec_integrals_index(i,j,k,l,i1) @@ -244,7 +244,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) sze = key_max call map_init(mo_integrals_map,sze) - write(output_BiInts,*) 'MO map initialized' + write(output_bielec_integrals,*) 'MO map initialized' END_PROVIDER subroutine insert_into_ao_integrals_map(n_integrals, & diff --git a/src/BiInts/mo_bi_integrals.irp.f b/src/Bielec_integrals/mo_bi_integrals.irp.f similarity index 94% rename from src/BiInts/mo_bi_integrals.irp.f rename to src/Bielec_integrals/mo_bi_integrals.irp.f index 54d274c7..5adc980b 100644 --- a/src/BiInts/mo_bi_integrals.irp.f +++ b/src/Bielec_integrals/mo_bi_integrals.irp.f @@ -31,7 +31,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] integer :: load_mo_integrals print*,'Reading the MO integrals' if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then - write(output_BiInts,*) 'MO integrals provided' + write(output_bielec_integrals,*) 'MO integrals provided' return endif endif @@ -84,8 +84,8 @@ subroutine add_integrals_to_map(mask_ijkl) call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) size_buffer = min(ao_num*ao_num*ao_num,16000000) - write(output_BiInts,*) 'Providing the molecular integrals ' - write(output_BiInts,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& + write(output_bielec_integrals,*) 'Providing the molecular integrals ' + write(output_bielec_integrals,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' call wall_time(wall_1) @@ -99,7 +99,7 @@ subroutine add_integrals_to_map(mask_ijkl) !$OMP wall_0,thread_num) & !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& - !$OMP mo_coef_transp,output_BiInts, & + !$OMP mo_coef_transp,output_bielec_integrals, & !$OMP mo_coef_transp_is_built, list_ijkl, & !$OMP mo_coef_is_built, wall_1, abort_here, & !$OMP mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map,progress_bar,progress_value) @@ -272,7 +272,7 @@ IRP_ENDIF if (thread_num == 0) then if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 - write(output_BiInts,*) 100.*float(l1)/float(ao_num), '% in ', & + write(output_bielec_integrals,*) 100.*float(l1)/float(ao_num), '% in ', & wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' progress_value = dble(map_mb(mo_integrals_map)) @@ -291,7 +291,7 @@ IRP_ENDIF stop 'Aborting in MO integrals calculation' endif IRP_IF COARRAY - write(output_BiInts,*) 'Communicating the map' + write(output_bielec_integrals,*) 'Communicating the map' call communicate_mo_integrals() IRP_ENDIF call map_unique(mo_integrals_map) @@ -304,11 +304,11 @@ IRP_ENDIF deallocate(list_ijkl) - write(output_BiInts,*)'Molecular integrals provided:' - write(output_BiInts,*)' Size of MO map ', map_mb(mo_integrals_map) ,'MB' - write(output_BiInts,*)' Number of MO integrals: ', mo_map_size - write(output_BiInts,*)' cpu time :',cpu_2 - cpu_1, 's' - write(output_BiInts,*)' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + write(output_bielec_integrals,*)'Molecular integrals provided:' + write(output_bielec_integrals,*)' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + write(output_bielec_integrals,*)' Number of MO integrals: ', mo_map_size + write(output_bielec_integrals,*)' cpu time :',cpu_2 - cpu_1, 's' + write(output_bielec_integrals,*)' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' if (write_mo_integrals) then call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') diff --git a/src/CAS_SD_selected/NEEDED_MODULES b/src/CAS_SD_selected/NEEDED_MODULES index 7d7c112f..cbf44be7 100644 --- a/src/CAS_SD_selected/NEEDED_MODULES +++ b/src/CAS_SD_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils diff --git a/src/CID/NEEDED_MODULES b/src/CID/NEEDED_MODULES index 3832d4c1..ac8e21ab 100644 --- a/src/CID/NEEDED_MODULES +++ b/src/CID/NEEDED_MODULES @@ -1,3 +1,3 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils diff --git a/src/CID_SC2_selected/NEEDED_MODULES b/src/CID_SC2_selected/NEEDED_MODULES index d7bca283..42d83610 100644 --- a/src/CID_SC2_selected/NEEDED_MODULES +++ b/src/CID_SC2_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils diff --git a/src/CID_selected/NEEDED_MODULES b/src/CID_selected/NEEDED_MODULES index 56946f0e..b27ab85e 100644 --- a/src/CID_selected/NEEDED_MODULES +++ b/src/CID_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils diff --git a/src/CIS/NEEDED_MODULES b/src/CIS/NEEDED_MODULES index 847ba574..010e60f5 100644 --- a/src/CIS/NEEDED_MODULES +++ b/src/CIS/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils diff --git a/src/CISD/NEEDED_MODULES b/src/CISD/NEEDED_MODULES index 847ba574..010e60f5 100644 --- a/src/CISD/NEEDED_MODULES +++ b/src/CISD/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils diff --git a/src/CISD_SC2_selected/NEEDED_MODULES b/src/CISD_SC2_selected/NEEDED_MODULES index d7bca283..42d83610 100644 --- a/src/CISD_SC2_selected/NEEDED_MODULES +++ b/src/CISD_SC2_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils diff --git a/src/CISD_selected/NEEDED_MODULES b/src/CISD_selected/NEEDED_MODULES index 56946f0e..b27ab85e 100644 --- a/src/CISD_selected/NEEDED_MODULES +++ b/src/CISD_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils diff --git a/src/DDCI_selected/NEEDED_MODULES b/src/DDCI_selected/NEEDED_MODULES index 7d7c112f..cbf44be7 100644 --- a/src/DDCI_selected/NEEDED_MODULES +++ b/src/DDCI_selected/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils diff --git a/src/Dets/NEEDED_MODULES b/src/Dets/NEEDED_MODULES index 163bdf10..824c75ed 100644 --- a/src/Dets/NEEDED_MODULES +++ b/src/Dets/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/FCIdump/NEEDED_MODULES b/src/FCIdump/NEEDED_MODULES index 26097b8b..7f2f0ca8 100644 --- a/src/FCIdump/NEEDED_MODULES +++ b/src/FCIdump/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Full_CI/NEEDED_MODULES b/src/Full_CI/NEEDED_MODULES index f2bb9ba7..5e074d3c 100644 --- a/src/Full_CI/NEEDED_MODULES +++ b/src/Full_CI/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils diff --git a/src/Generators_CAS/NEEDED_MODULES b/src/Generators_CAS/NEEDED_MODULES index 26097b8b..7f2f0ca8 100644 --- a/src/Generators_CAS/NEEDED_MODULES +++ b/src/Generators_CAS/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Generators_full/NEEDED_MODULES b/src/Generators_full/NEEDED_MODULES index 3f5f6001..7d973bce 100644 --- a/src/Generators_full/NEEDED_MODULES +++ b/src/Generators_full/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils diff --git a/src/Generators_restart/NEEDED_MODULES b/src/Generators_restart/NEEDED_MODULES index 26097b8b..7f2f0ca8 100644 --- a/src/Generators_restart/NEEDED_MODULES +++ b/src/Generators_restart/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Hartree_Fock/NEEDED_MODULES b/src/Hartree_Fock/NEEDED_MODULES index 4ebba314..8f7f21c6 100644 --- a/src/Hartree_Fock/NEEDED_MODULES +++ b/src/Hartree_Fock/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils diff --git a/src/MP2/NEEDED_MODULES b/src/MP2/NEEDED_MODULES index 98fbcc58..076746d1 100644 --- a/src/MP2/NEEDED_MODULES +++ b/src/MP2/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index 3df2ab88..f71f28fd 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected +AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected diff --git a/src/Perturbation/NEEDED_MODULES b/src/Perturbation/NEEDED_MODULES index 4f7ab529..4fa6ff4b 100644 --- a/src/Perturbation/NEEDED_MODULES +++ b/src/Perturbation/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils diff --git a/src/Properties/NEEDED_MODULES b/src/Properties/NEEDED_MODULES index 8cf33c90..9095dbdf 100644 --- a/src/Properties/NEEDED_MODULES +++ b/src/Properties/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Selectors_full/NEEDED_MODULES b/src/Selectors_full/NEEDED_MODULES index 3f5f6001..7d973bce 100644 --- a/src/Selectors_full/NEEDED_MODULES +++ b/src/Selectors_full/NEEDED_MODULES @@ -1,2 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils diff --git a/src/Selectors_no_sorted/NEEDED_MODULES b/src/Selectors_no_sorted/NEEDED_MODULES index 26097b8b..7f2f0ca8 100644 --- a/src/Selectors_no_sorted/NEEDED_MODULES +++ b/src/Selectors_no_sorted/NEEDED_MODULES @@ -1 +1 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/tests/unit_test/unit_test.py b/tests/unit_test/unit_test.py index 8e00d4c3..8a753754 100755 --- a/tests/unit_test/unit_test.py +++ b/tests/unit_test/unit_test.py @@ -82,6 +82,14 @@ def run_hf(geo, basis): # ~#~#~#~#~#~#~#~#~#~#~#~#~ # # S e t _ p a r a m e t e r # # ~#~#~#~#~#~#~#~#~#~#~#~#~ # + ezfio.bielec_integrals_direct = False + ezfio.bielec_integrals_threshold_ao = 1.e-15 + ezfio.bielec_integrals_write_ao_integrals = False + ezfio.bielec_integrals_read_ao_integrals = False + + ezfio.bielec_integrals_threshold_mo = 1.e-15 + ezfio.bielec_integrals_write_mo_integrals = False + ezfio.bielec_integrals_read_mo_integrals = False ezfio.hartree_fock_mo_guess_type = "Huckel" ezfio.hartree_fock_thresh_scf = 1.e-10