From 51f81843a60cd42fc34aa2fa31c49b0a8f8df81f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 15 Jun 2019 00:20:35 +0200 Subject: [PATCH] Updated documentation --- INSTALL.rst | 2 +- docs/source/modules/ao_two_e_erf_ints.rst | 3 + docs/source/modules/ao_two_e_ints.rst | 66 +++++ docs/source/modules/becke_numerical_grid.rst | 255 +++++++++++++++++- docs/source/modules/cipsi.rst | 75 +++++- docs/source/modules/davidson.rst | 34 +++ docs/source/modules/determinants.rst | 17 +- docs/source/modules/dft_utils_in_r.rst | 64 +++++ docs/source/modules/ezfio_files.rst | 16 +- docs/source/modules/mpi.rst | 4 +- .../programmers_guide/index_providers.rst | 18 ++ docs/source/programs/fci.rst | 1 + man/cis.1 | 2 +- man/cisd.1 | 2 +- man/configure.1 | 2 +- man/diagonalize_h.1 | 2 +- man/excited_states.1 | 2 +- man/fci.1 | 4 +- man/fcidump.1 | 2 +- man/four_idx_transform.1 | 2 +- man/interfaces.1 | 2 +- man/ks_scf.1 | 2 +- man/molden.1 | 2 +- man/natural_orbitals.1 | 2 +- man/plugins.1 | 2 +- man/print_ci_vectors.1 | 2 +- man/print_e_conv.1 | 2 +- man/print_wf.1 | 2 +- man/printing.1 | 2 +- man/pt2.1 | 2 +- man/qp_convert_output_to_ezfio.1 | 2 +- man/qp_create_ezfio.1 | 2 +- man/qp_edit.1 | 2 +- man/qp_export_as_tgz.1 | 2 +- man/qp_plugins.1 | 2 +- man/qp_reset.1 | 2 +- man/qp_run.1 | 2 +- man/qp_set_frozen_core.1 | 2 +- man/qp_set_mo_class.1 | 2 +- man/qp_stop.1 | 2 +- man/qp_update.1 | 2 +- man/qpsh.1 | 2 +- man/rs_ks_scf.1 | 2 +- man/save_natorb.1 | 2 +- man/save_one_e_dm.1 | 2 +- man/save_ortho_mos.1 | 2 +- man/scf.1 | 2 +- man/write_integrals_erf.1 | 2 +- 48 files changed, 580 insertions(+), 49 deletions(-) diff --git a/INSTALL.rst b/INSTALL.rst index baf7f051..c91b184f 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -46,7 +46,7 @@ Requirements - `GMP `_ : Gnu Multiple Precision Arithmetic Library - |OCaml| compiler with |OPAM| package manager - `Bubblewrap `_ : Sandboxing tool required by Opam -- `libcap https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git`_ : POSIX capabilities required by Bubblewrap +- `libcap `_ : POSIX capabilities required by Bubblewrap - |Ninja| : a parallel build system diff --git a/docs/source/modules/ao_two_e_erf_ints.rst b/docs/source/modules/ao_two_e_erf_ints.rst index 7ee24a88..f6b9108a 100644 --- a/docs/source/modules/ao_two_e_erf_ints.rst +++ b/docs/source/modules/ao_two_e_erf_ints.rst @@ -176,6 +176,7 @@ Providers * :c:data:`ao_num` * :c:data:`ao_power` * :c:data:`ao_prim_num` + * :c:data:`mu_erf` * :c:data:`n_pt_max_integrals` * :c:data:`nucl_coord` @@ -214,6 +215,7 @@ Providers * :c:data:`ao_prim_num` * :c:data:`ezfio_filename` * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`mu_erf` * :c:data:`n_pt_max_integrals` * :c:data:`nproc` * :c:data:`nucl_coord` @@ -290,6 +292,7 @@ Subroutines / functions * :c:data:`ao_power` * :c:data:`ao_expo_ordered_transp` * :c:data:`ao_prim_num` + * :c:data:`mu_erf` * :c:data:`ao_nucl` * :c:data:`nucl_coord` diff --git a/docs/source/modules/ao_two_e_ints.rst b/docs/source/modules/ao_two_e_ints.rst index 64a942f4..4975bd04 100644 --- a/docs/source/modules/ao_two_e_ints.rst +++ b/docs/source/modules/ao_two_e_ints.rst @@ -1016,6 +1016,70 @@ Subroutines / functions * :c:func:`two_e_integrals_index` +.. c:function:: get_ao_two_e_integrals_non_zero_jl: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int) + + + Gets multiple AO bi-electronic integral from the AO map . + All non-zero i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + +.. c:function:: get_ao_two_e_integrals_non_zero_jl_from_list: + + + File : :file:`ao_two_e_ints/map_integrals.irp.f` + + .. code:: fortran + + subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int) + + + Gets multiple AO two-electron integrals from the AO map . + All non-zero i are retrieved for j,k,l fixed. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_integrals_map` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_in_map` + + Calls: + + .. hlist:: + :columns: 3 + + * :c:func:`map_get` + * :c:func:`two_e_integrals_index` + + .. c:function:: give_polynom_mult_center_x: @@ -1243,6 +1307,8 @@ Subroutines / functions * :c:func:`get_ao_two_e_integral_erf` * :c:func:`get_ao_two_e_integrals_erf_non_zero` * :c:func:`get_ao_two_e_integrals_non_zero` + * :c:func:`get_ao_two_e_integrals_non_zero_jl` + * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list` * :c:func:`get_mo_two_e_integral_erf` * :c:func:`get_mo_two_e_integrals_coulomb_ii` * :c:func:`get_mo_two_e_integrals_erf` diff --git a/docs/source/modules/becke_numerical_grid.rst b/docs/source/modules/becke_numerical_grid.rst index d0ea3351..7a0c7411 100644 --- a/docs/source/modules/becke_numerical_grid.rst +++ b/docs/source/modules/becke_numerical_grid.rst @@ -93,6 +93,12 @@ EZFIO parameters Total number of grid points +.. option:: thresh_grid + + threshold on the weight of a given grid point + + Default: 1.e-20 + Providers --------- @@ -210,6 +216,7 @@ Providers * :c:data:`n_points_final_grid` * :c:data:`n_points_radial_grid` * :c:data:`nucl_num` + * :c:data:`thresh_grid` Needed by: @@ -244,6 +251,40 @@ Providers * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r` +.. c:var:: final_grid_points_per_atom + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + + .. c:var:: final_weight_at_r @@ -263,10 +304,10 @@ Providers * :c:data:`alpha_knowles` * :c:data:`angular_quadrature_points` + * :c:data:`grid_atomic_number` * :c:data:`grid_points_radial` * :c:data:`m_knowles` * :c:data:`n_points_radial_grid` - * :c:data:`nucl_charge` * :c:data:`nucl_num` * :c:data:`weight_at_r` @@ -276,6 +317,9 @@ Providers :columns: 3 * :c:data:`final_grid_points` + * :c:data:`final_grid_points_per_atom` + * :c:data:`n_points_final_grid` + * :c:data:`n_pts_per_atom` .. c:var:: final_weight_at_r_vector @@ -309,6 +353,7 @@ Providers * :c:data:`n_points_final_grid` * :c:data:`n_points_radial_grid` * :c:data:`nucl_num` + * :c:data:`thresh_grid` Needed by: @@ -343,6 +388,69 @@ Providers * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r` +.. c:var:: final_weight_at_r_vector_per_atom + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + + +.. c:var:: grid_atomic_number + + + File : :file:`becke_numerical_grid/atomic_number.irp.f` + + .. code:: fortran + + integer, allocatable :: grid_atomic_number (nucl_num) + + + Atomic number used to adjust the grid + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`nucl_charge` + * :c:data:`nucl_num` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + + .. c:var:: grid_points_per_atom @@ -362,10 +470,10 @@ Providers * :c:data:`alpha_knowles` * :c:data:`angular_quadrature_points` + * :c:data:`grid_atomic_number` * :c:data:`grid_points_radial` * :c:data:`m_knowles` * :c:data:`n_points_radial_grid` - * :c:data:`nucl_charge` * :c:data:`nucl_coord` * :c:data:`nucl_num` @@ -375,6 +483,7 @@ Providers :columns: 3 * :c:data:`final_grid_points` + * :c:data:`final_grid_points_per_atom` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`weight_at_r` @@ -439,6 +548,7 @@ Providers * :c:data:`n_points_final_grid` * :c:data:`n_points_radial_grid` * :c:data:`nucl_num` + * :c:data:`thresh_grid` Needed by: @@ -473,6 +583,74 @@ Providers * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r` +.. c:var:: index_final_points_per_atom + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + + +.. c:var:: index_final_points_per_atom_reverse + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num) + integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num) + + + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`grid_points_per_atom` + * :c:data:`n_points_radial_grid` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + + .. c:var:: index_final_points_reverse @@ -504,6 +682,7 @@ Providers * :c:data:`n_points_final_grid` * :c:data:`n_points_radial_grid` * :c:data:`nucl_num` + * :c:data:`thresh_grid` Needed by: @@ -576,8 +755,10 @@ Providers .. hlist:: :columns: 3 + * :c:data:`final_weight_at_r` * :c:data:`n_points_radial_grid` * :c:data:`nucl_num` + * :c:data:`thresh_grid` Needed by: @@ -681,11 +862,13 @@ Providers * :c:data:`angular_quadrature_points` * :c:data:`final_grid_points` + * :c:data:`final_grid_points_per_atom` * :c:data:`final_weight_at_r` * :c:data:`grid_points_per_atom` * :c:data:`grid_points_radial` * :c:data:`n_points_final_grid` * :c:data:`n_points_grid_per_atom` + * :c:data:`n_pts_per_atom` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`weight_at_r` @@ -721,15 +904,81 @@ Providers * :c:data:`angular_quadrature_points` * :c:data:`final_grid_points` + * :c:data:`final_grid_points_per_atom` * :c:data:`final_weight_at_r` * :c:data:`grid_points_per_atom` * :c:data:`grid_points_radial` * :c:data:`n_points_final_grid` * :c:data:`n_points_grid_per_atom` + * :c:data:`n_pts_per_atom` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`weight_at_r` +.. c:var:: n_pts_max_per_atom + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + integer, allocatable :: n_pts_per_atom (nucl_num) + integer :: n_pts_max_per_atom + + + Number of points which are non zero + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + * :c:data:`final_grid_points_per_atom` + + +.. c:var:: n_pts_per_atom + + + File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f` + + .. code:: fortran + + integer, allocatable :: n_pts_per_atom (nucl_num) + integer :: n_pts_max_per_atom + + + Number of points which are non zero + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`final_weight_at_r` + * :c:data:`n_points_radial_grid` + * :c:data:`nucl_num` + * :c:data:`thresh_grid` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`aos_in_r_array_per_atom` + * :c:data:`final_grid_points_per_atom` + + .. c:var:: weight_at_r @@ -754,7 +1003,6 @@ Providers * :c:data:`grid_points_per_atom` * :c:data:`n_points_radial_grid` - * :c:data:`nucl_charge` * :c:data:`nucl_coord_transp` * :c:data:`nucl_dist_inv` * :c:data:`nucl_num` @@ -824,7 +1072,6 @@ Subroutines / functions * :c:data:`nucl_dist_inv` * :c:data:`slater_bragg_type_inter_distance_ua` * :c:data:`nucl_coord_transp` - * :c:data:`nucl_charge` * :c:data:`nucl_num` diff --git a/docs/source/modules/cipsi.rst b/docs/source/modules/cipsi.rst index a03b2e3c..cb5fb19d 100644 --- a/docs/source/modules/cipsi.rst +++ b/docs/source/modules/cipsi.rst @@ -727,9 +727,40 @@ Providers * :c:data:`c0_weight` * :c:data:`n_states` * :c:data:`pt2_match_weight` + * :c:data:`state_average_weight` + * :c:data:`variance_match_weight` + * :c:data:`weight_selection` +.. c:var:: variance_match_weight + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + double precision, allocatable :: variance_match_weight (N_states) + + + Weights adjusted along the selection to make the variances + of each state coincide. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`n_states` + + Needed by: + + .. hlist:: + :columns: 3 + + * :c:data:`selection_weight` + + Subroutines / functions ----------------------- @@ -879,6 +910,7 @@ Subroutines / functions * :c:data:`selection_weight` * :c:data:`mo_num` * :c:data:`n_states` + * :c:data:`weight_selection` * :c:data:`n_int` * :c:data:`psi_det_hii` * :c:data:`do_only_1h1p` @@ -1551,6 +1583,7 @@ Subroutines / functions * :c:data:`correlation_energy_ratio_max` * :c:data:`n_iter` * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`selection_factor` * :c:data:`psi_occ_pattern` * :c:data:`n_det_max` * :c:data:`n_states` @@ -1619,6 +1652,7 @@ Subroutines / functions * :c:data:`pt2_stoch_istate` * :c:data:`state_average_weight` * :c:data:`threshold_generators` + * :c:data:`variance_match_weight` .. c:function:: run_pt2_slave: @@ -1959,6 +1993,7 @@ Subroutines / functions * :c:data:`correlation_energy_ratio_max` * :c:data:`n_iter` * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`selection_factor` * :c:data:`psi_occ_pattern` * :c:data:`pt2_max` * :c:data:`n_det_max` @@ -2028,6 +2063,7 @@ Subroutines / functions * :c:data:`pt2_stoch_istate` * :c:data:`state_average_weight` * :c:data:`threshold_generators` + * :c:data:`variance_match_weight` .. c:function:: select_connected: @@ -2351,6 +2387,42 @@ Subroutines / functions * :c:func:`check_mem` +.. c:function:: update_pt2_and_variance_weights: + + + File : :file:`cipsi/selection.irp.f` + + .. code:: fortran + + subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) + + + Updates the rPT2- and Variance- matching weights. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_match_weight` + * :c:data:`variance_match_weight` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`zmq_pt2` + + Touches: + + .. hlist:: + :columns: 3 + + * :c:data:`pt2_match_weight` + * :c:data:`variance_match_weight` + + .. c:function:: zmq_pt2: @@ -2378,7 +2450,6 @@ Subroutines / functions * :c:data:`state_average_weight` * :c:data:`n_det` * :c:data:`s2_eig` - * :c:data:`pt2_match_weight` * :c:data:`pt2_j` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`psi_bilinear_matrix_transp_values` @@ -2434,6 +2505,7 @@ Subroutines / functions * :c:func:`pt2_slave_inproc` * :c:func:`remove_duplicates_in_selection_buffer` * :c:func:`resident_memory` + * :c:func:`update_pt2_and_variance_weights` * :c:func:`write_double` * :c:func:`write_int` * :c:func:`zmq_selection` @@ -2453,6 +2525,7 @@ Subroutines / functions * :c:data:`pt2_match_weight` * :c:data:`pt2_stoch_istate` * :c:data:`state_average_weight` + * :c:data:`variance_match_weight` .. c:function:: zmq_selection: diff --git a/docs/source/modules/davidson.rst b/docs/source/modules/davidson.rst index 9de1a0a7..ae06e247 100644 --- a/docs/source/modules/davidson.rst +++ b/docs/source/modules/davidson.rst @@ -1756,6 +1756,40 @@ Subroutines / functions * :c:func:`i_wee_j_single` +.. c:function:: print_energy_components: + + + File : :file:`davidson/print_e_components.irp.f` + + .. code:: fortran + + subroutine print_energy_components() + + + Prints the different components of the energy. + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`mo_integrals_n_e` + * :c:data:`n_states` + * :c:data:`mo_pseudo_integrals` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_num` + * :c:data:`nuclear_repulsion` + * :c:data:`psi_energy` + * :c:data:`one_e_dm_mo_alpha` + + Called by: + + .. hlist:: + :columns: 3 + + * :c:func:`print_summary` + + .. c:function:: u_0_h_u_0: diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst index 9b0fab33..bc0f7434 100644 --- a/docs/source/modules/determinants.rst +++ b/docs/source/modules/determinants.rst @@ -61,12 +61,18 @@ EZFIO parameters Default: True -.. option:: used_weight +.. option:: weight_one_e_dm Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi)) Default: 1 +.. option:: weight_selection + + Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching + + Default: 2 + .. option:: threshold_generators Thresholds on generators (fraction of the square of the norm) @@ -119,6 +125,12 @@ EZFIO parameters Weight of the states in state-average calculations. +.. option:: selection_factor + + f such that the number of determinants to add is f * N_det * sqrt(N_states) + + Default: 1. + .. option:: thresh_sym Thresholds to check if a determinant is connected with HF @@ -3638,7 +3650,7 @@ Providers * :c:data:`c0_weight` * :c:data:`n_states` - * :c:data:`used_weight` + * :c:data:`weight_one_e_dm` Needed by: @@ -3648,6 +3660,7 @@ Providers * :c:data:`det_alpha_norm` * :c:data:`one_e_dm_mo_alpha_average` * :c:data:`psi_average_norm_contrib` + * :c:data:`selection_weight` .. c:var:: weight_occ_pattern diff --git a/docs/source/modules/dft_utils_in_r.rst b/docs/source/modules/dft_utils_in_r.rst index 0cfa30d6..a6630626 100644 --- a/docs/source/modules/dft_utils_in_r.rst +++ b/docs/source/modules/dft_utils_in_r.rst @@ -199,6 +199,70 @@ Providers * :c:data:`potential_xc_alpha_ao_sr_lda` +.. c:var:: aos_in_r_array_per_atom + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num) + + + aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points_per_atom` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + +.. c:var:: aos_in_r_array_per_atom_transp + + + File : :file:`dft_utils_in_r/ao_in_r.irp.f` + + .. code:: fortran + + double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num) + double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num) + + + aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_num` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`final_grid_points_per_atom` + * :c:data:`n_pts_per_atom` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_coord` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + + + .. c:var:: aos_in_r_array_transp diff --git a/docs/source/modules/ezfio_files.rst b/docs/source/modules/ezfio_files.rst index 22329d4f..d7079295 100644 --- a/docs/source/modules/ezfio_files.rst +++ b/docs/source/modules/ezfio_files.rst @@ -146,6 +146,7 @@ Providers * :c:data:`read_wf` * :c:data:`s2_eig` * :c:data:`scf_algorithm` + * :c:data:`selection_factor` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`thresh_scf` @@ -153,8 +154,9 @@ Providers * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_generators` - * :c:data:`used_weight` * :c:data:`variance_max` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` .. c:var:: ezfio_work_dir @@ -296,6 +298,7 @@ Providers * :c:data:`read_wf` * :c:data:`s2_eig` * :c:data:`scf_algorithm` + * :c:data:`selection_factor` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`thresh_scf` @@ -303,8 +306,9 @@ Providers * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_generators` - * :c:data:`used_weight` * :c:data:`variance_max` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` .. c:var:: output_wall_time_0 @@ -411,6 +415,7 @@ Providers * :c:data:`read_wf` * :c:data:`s2_eig` * :c:data:`scf_algorithm` + * :c:data:`selection_factor` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`thresh_scf` @@ -418,8 +423,9 @@ Providers * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_generators` - * :c:data:`used_weight` * :c:data:`variance_max` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` .. c:var:: qp_kill_filename @@ -764,6 +770,7 @@ Subroutines / functions * :c:func:`roothaan_hall_scf` * :c:data:`s2_eig` * :c:data:`scf_algorithm` + * :c:data:`selection_factor` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`thresh_scf` @@ -771,8 +778,9 @@ Subroutines / functions * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_generators` - * :c:data:`used_weight` * :c:data:`variance_max` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` Calls: diff --git a/docs/source/modules/mpi.rst b/docs/source/modules/mpi.rst index 3711b26c..2f25799e 100644 --- a/docs/source/modules/mpi.rst +++ b/docs/source/modules/mpi.rst @@ -174,6 +174,7 @@ Providers * :c:data:`read_wf` * :c:data:`s2_eig` * :c:data:`scf_algorithm` + * :c:data:`selection_factor` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`thresh_scf` @@ -181,8 +182,9 @@ Providers * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_generators` - * :c:data:`used_weight` * :c:data:`variance_max` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` .. c:var:: mpi_rank diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index a491f509..c6fd0147 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -103,6 +103,8 @@ Index of Providers * :c:data:`aos_grad_in_r_array_transp` * :c:data:`aos_grad_in_r_array_transp_xyz` * :c:data:`aos_in_r_array` + * :c:data:`aos_in_r_array_per_atom` + * :c:data:`aos_in_r_array_per_atom_transp` * :c:data:`aos_in_r_array_transp` * :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array_transp` @@ -251,8 +253,10 @@ Index of Providers * :c:data:`fact_inv` * :c:data:`file_lock` * :c:data:`final_grid_points` + * :c:data:`final_grid_points_per_atom` * :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r_vector` + * :c:data:`final_weight_at_r_vector_per_atom` * :c:data:`fock_matrix_alpha_no_xc_ao` * :c:data:`fock_matrix_ao` * :c:data:`fock_matrix_ao_alpha` @@ -282,6 +286,7 @@ Index of Providers * :c:data:`give_polynomial_mult_center_one_e_erf_opt` * :c:data:`global_selection_buffer` * :c:data:`global_selection_buffer_lock` + * :c:data:`grid_atomic_number` * :c:data:`grid_points_per_atom` * :c:data:`grid_points_radial` * :c:data:`grid_type_sgn` @@ -313,6 +318,8 @@ Index of Providers * :c:data:`inact_bitmask` * :c:data:`inact_virt_bitmask` * :c:data:`index_final_points` + * :c:data:`index_final_points_per_atom` + * :c:data:`index_final_points_per_atom_reverse` * :c:data:`index_final_points_reverse` * :c:data:`index_holes_bitmask` * :c:data:`index_particl_bitmask` @@ -460,6 +467,8 @@ Index of Providers * :c:data:`n_points_radial_grid` * :c:data:`n_pt_max_i_x` * :c:data:`n_pt_max_integrals` + * :c:data:`n_pts_max_per_atom` + * :c:data:`n_pts_per_atom` * :c:data:`n_single_exc_bitmasks` * :c:data:`n_states` * :c:data:`n_states_diag` @@ -754,6 +763,7 @@ Index of Providers * :c:data:`selection_criterion` * :c:data:`selection_criterion_factor` * :c:data:`selection_criterion_min` + * :c:data:`selection_factor` * :c:data:`selection_weight` * :c:data:`short_range_hartree` * :c:data:`short_range_hartree_operator` @@ -775,6 +785,7 @@ Index of Providers * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`theta_angular_integration_lebedev` + * :c:data:`thresh_grid` * :c:data:`thresh_scf` * :c:data:`thresh_sym` * :c:data:`threshold_davidson` @@ -792,11 +803,14 @@ Index of Providers * :c:data:`unpaired_alpha_electrons` * :c:data:`used_weight` * :c:data:`var_pt2_ratio` + * :c:data:`variance_match_weight` * :c:data:`variance_max` * :c:data:`virt_bitmask` * :c:data:`virt_bitmask_4` * :c:data:`weight_at_r` * :c:data:`weight_occ_pattern` + * :c:data:`weight_one_e_dm` + * :c:data:`weight_selection` * :c:data:`weights_angular_integration_lebedev` * :c:data:`weights_angular_points` * :c:data:`write_ao_integrals_e_n` @@ -1033,6 +1047,8 @@ Index of Subroutines/Functions * :c:func:`get_ao_two_e_integrals_erf` * :c:func:`get_ao_two_e_integrals_erf_non_zero` * :c:func:`get_ao_two_e_integrals_non_zero` + * :c:func:`get_ao_two_e_integrals_non_zero_jl` + * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list` * :c:func:`get_d0` * :c:func:`get_d1` * :c:func:`get_d2` @@ -1280,6 +1296,7 @@ Index of Subroutines/Functions * :c:func:`print_ci_vectors` * :c:func:`print_det` * :c:func:`print_e_conv` + * :c:func:`print_energy_components` * :c:func:`print_extrapolated_energy` * :c:func:`print_generators_bitmasks_holes` * :c:func:`print_generators_bitmasks_holes_for_one_generator` @@ -1418,6 +1435,7 @@ Index of Subroutines/Functions * :c:func:`u_0_s2_u_0` * :c:func:`u_dot_u` * :c:func:`u_dot_v` + * :c:func:`update_pt2_and_variance_weights` * :c:func:`v_e_n` * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` * :c:func:`v_phi` diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst index e037c974..e0441d91 100644 --- a/docs/source/programs/fci.rst +++ b/docs/source/programs/fci.rst @@ -91,3 +91,4 @@ fci * :c:data:`read_wf` * :c:data:`state_average_weight` * :c:data:`threshold_generators` + * :c:data:`variance_match_weight` diff --git a/man/cis.1 b/man/cis.1 index d533b377..e3a61b62 100644 --- a/man/cis.1 +++ b/man/cis.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "CIS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME cis \- | Quantum Package > . diff --git a/man/cisd.1 b/man/cisd.1 index 33d6212e..47f3da3c 100644 --- a/man/cisd.1 +++ b/man/cisd.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "CISD" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME cisd \- | Quantum Package > . diff --git a/man/configure.1 b/man/configure.1 index c3ec2bd8..ad877074 100644 --- a/man/configure.1 +++ b/man/configure.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "CONFIGURE" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME configure \- | Quantum Package > . diff --git a/man/diagonalize_h.1 b/man/diagonalize_h.1 index 3f4a3a30..3592f2fd 100644 --- a/man/diagonalize_h.1 +++ b/man/diagonalize_h.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "DIAGONALIZE_H" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME diagonalize_h \- | Quantum Package > . diff --git a/man/excited_states.1 b/man/excited_states.1 index 37d343d2..cf2d15f0 100644 --- a/man/excited_states.1 +++ b/man/excited_states.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "EXCITED_STATES" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME excited_states \- | Quantum Package > . diff --git a/man/fci.1 b/man/fci.1 index 5312866e..9f565169 100644 --- a/man/fci.1 +++ b/man/fci.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "FCI" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME fci \- | Quantum Package > . @@ -159,6 +159,8 @@ Touches: \fBstate_average_weight\fP .IP \(bu 2 \fBthreshold_generators\fP +.IP \(bu 2 +\fBvariance_match_weight\fP .UNINDENT .UNINDENT .UNINDENT diff --git a/man/fcidump.1 b/man/fcidump.1 index e3ad0d11..1300cdbb 100644 --- a/man/fcidump.1 +++ b/man/fcidump.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "FCIDUMP" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME fcidump \- | Quantum Package > . diff --git a/man/four_idx_transform.1 b/man/four_idx_transform.1 index 9188fe72..e11fbfbe 100644 --- a/man/four_idx_transform.1 +++ b/man/four_idx_transform.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "FOUR_IDX_TRANSFORM" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME four_idx_transform \- | Quantum Package > . diff --git a/man/interfaces.1 b/man/interfaces.1 index 9cd6a115..b4da19ad 100644 --- a/man/interfaces.1 +++ b/man/interfaces.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "INTERFACES" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME interfaces \- | Quantum Package > . diff --git a/man/ks_scf.1 b/man/ks_scf.1 index b57a3342..c7f9c8e2 100644 --- a/man/ks_scf.1 +++ b/man/ks_scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME ks_scf \- | Quantum Package > . diff --git a/man/molden.1 b/man/molden.1 index d92a75e3..686d5f30 100644 --- a/man/molden.1 +++ b/man/molden.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "MOLDEN" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME molden \- | Quantum Package > . diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1 index 5aa70b42..0a771ed9 100644 --- a/man/natural_orbitals.1 +++ b/man/natural_orbitals.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "NATURAL_ORBITALS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME natural_orbitals \- | Quantum Package > . diff --git a/man/plugins.1 b/man/plugins.1 index 4a680ec6..a5307fd1 100644 --- a/man/plugins.1 +++ b/man/plugins.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME plugins \- | Quantum Package > . diff --git a/man/print_ci_vectors.1 b/man/print_ci_vectors.1 index 3905e63e..f2dbf63e 100644 --- a/man/print_ci_vectors.1 +++ b/man/print_ci_vectors.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PRINT_CI_VECTORS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME print_ci_vectors \- | Quantum Package > . diff --git a/man/print_e_conv.1 b/man/print_e_conv.1 index 4fc03a3d..4a2e8712 100644 --- a/man/print_e_conv.1 +++ b/man/print_e_conv.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PRINT_E_CONV" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME print_e_conv \- | Quantum Package > . diff --git a/man/print_wf.1 b/man/print_wf.1 index a1ae9233..7e4ca82d 100644 --- a/man/print_wf.1 +++ b/man/print_wf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PRINT_WF" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME print_wf \- | Quantum Package > . diff --git a/man/printing.1 b/man/printing.1 index 7b0e2514..7fce0705 100644 --- a/man/printing.1 +++ b/man/printing.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PRINTING" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME printing \- | Quantum Package > . diff --git a/man/pt2.1 b/man/pt2.1 index de04c26d..2c70c66e 100644 --- a/man/pt2.1 +++ b/man/pt2.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "PT2" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME pt2 \- | Quantum Package > . diff --git a/man/qp_convert_output_to_ezfio.1 b/man/qp_convert_output_to_ezfio.1 index 7378da9f..21987702 100644 --- a/man/qp_convert_output_to_ezfio.1 +++ b/man/qp_convert_output_to_ezfio.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_convert_output_to_ezfio \- | Quantum Package > . diff --git a/man/qp_create_ezfio.1 b/man/qp_create_ezfio.1 index 0fe7ffaf..f6edcdbf 100644 --- a/man/qp_create_ezfio.1 +++ b/man/qp_create_ezfio.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_CREATE_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_create_ezfio \- | Quantum Package > . diff --git a/man/qp_edit.1 b/man/qp_edit.1 index 20167ac3..302f5612 100644 --- a/man/qp_edit.1 +++ b/man/qp_edit.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_EDIT" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_edit \- | Quantum Package > . diff --git a/man/qp_export_as_tgz.1 b/man/qp_export_as_tgz.1 index d0b5a58b..52f33096 100644 --- a/man/qp_export_as_tgz.1 +++ b/man/qp_export_as_tgz.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_EXPORT_AS_TGZ" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_export_as_tgz \- | Quantum Package > . diff --git a/man/qp_plugins.1 b/man/qp_plugins.1 index cf1f94a9..4eb1edb5 100644 --- a/man/qp_plugins.1 +++ b/man/qp_plugins.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_plugins \- | Quantum Package > . diff --git a/man/qp_reset.1 b/man/qp_reset.1 index bfa38f6f..62ffbba4 100644 --- a/man/qp_reset.1 +++ b/man/qp_reset.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_RESET" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_reset \- | Quantum Package > . diff --git a/man/qp_run.1 b/man/qp_run.1 index 7f1f106e..92aec660 100644 --- a/man/qp_run.1 +++ b/man/qp_run.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_RUN" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_run \- | Quantum Package > . diff --git a/man/qp_set_frozen_core.1 b/man/qp_set_frozen_core.1 index 9f40b0b2..cbf90ccc 100644 --- a/man/qp_set_frozen_core.1 +++ b/man/qp_set_frozen_core.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_SET_FROZEN_CORE" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_set_frozen_core \- | Quantum Package > . diff --git a/man/qp_set_mo_class.1 b/man/qp_set_mo_class.1 index 7cc5b84d..9c5cb4a1 100644 --- a/man/qp_set_mo_class.1 +++ b/man/qp_set_mo_class.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_SET_MO_CLASS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_set_mo_class \- | Quantum Package > . diff --git a/man/qp_stop.1 b/man/qp_stop.1 index 6ee8be22..3833f8a8 100644 --- a/man/qp_stop.1 +++ b/man/qp_stop.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_STOP" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_stop \- | Quantum Package > . diff --git a/man/qp_update.1 b/man/qp_update.1 index 89808d41..89e5a523 100644 --- a/man/qp_update.1 +++ b/man/qp_update.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QP_UPDATE" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qp_update \- | Quantum Package > . diff --git a/man/qpsh.1 b/man/qpsh.1 index b8f777e8..dedbbe24 100644 --- a/man/qpsh.1 +++ b/man/qpsh.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "QPSH" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME qpsh \- | Quantum Package > . diff --git a/man/rs_ks_scf.1 b/man/rs_ks_scf.1 index d09e993a..0f7acd29 100644 --- a/man/rs_ks_scf.1 +++ b/man/rs_ks_scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME rs_ks_scf \- | Quantum Package > . diff --git a/man/save_natorb.1 b/man/save_natorb.1 index 930bc613..e924a78c 100644 --- a/man/save_natorb.1 +++ b/man/save_natorb.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "SAVE_NATORB" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME save_natorb \- | Quantum Package > . diff --git a/man/save_one_e_dm.1 b/man/save_one_e_dm.1 index cd8b665d..659300e8 100644 --- a/man/save_one_e_dm.1 +++ b/man/save_one_e_dm.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "SAVE_ONE_E_DM" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME save_one_e_dm \- | Quantum Package > . diff --git a/man/save_ortho_mos.1 b/man/save_ortho_mos.1 index 1f168802..4a6af300 100644 --- a/man/save_ortho_mos.1 +++ b/man/save_ortho_mos.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME save_ortho_mos \- | Quantum Package > . diff --git a/man/scf.1 b/man/scf.1 index 4274f341..ed6d098b 100644 --- a/man/scf.1 +++ b/man/scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME scf \- | Quantum Package > . diff --git a/man/write_integrals_erf.1 b/man/write_integrals_erf.1 index 26f7b984..a6276336 100644 --- a/man/write_integrals_erf.1 +++ b/man/write_integrals_erf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package" +.TH "WRITE_INTEGRALS_ERF" "1" "Jun 15, 2019" "2.0" "Quantum Package" .SH NAME write_integrals_erf \- | Quantum Package > .