PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 04:13:55 +01:00
Code Releases Activity

Updated documentation

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-15 00:20:35 +02:00
parent 2026a1d11f
commit 51f81843a6
48 changed files with 580 additions and 49 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
INSTALL.rst
View File

@ -46,7 +46,7 @@ Requirements
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap <https://github.com/projectatomic/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 <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system

3
docs/source/modules/ao_two_e_erf_ints.rst
View File

@ -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`

66
docs/source/modules/ao_two_e_ints.rst
View File

@ -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`

255
docs/source/modules/becke_numerical_grid.rst
View File

@ -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`

75
docs/source/modules/cipsi.rst
View File

@ -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:

34
docs/source/modules/davidson.rst
View File

@ -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:

17
docs/source/modules/determinants.rst
View File

@ -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

64
docs/source/modules/dft_utils_in_r.rst
View File

@ -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

16
docs/source/modules/ezfio_files.rst
View File

@ -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:

4
docs/source/modules/mpi.rst
View File

@ -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

18
docs/source/programmers_guide/index_providers.rst
View File

@ -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`

1
docs/source/programs/fci.rst
View File

@ -91,3 +91,4 @@ fci
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`
* :c:data:`variance_match_weight`

2
man/cis.1
View File

@ -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 >
.

2
man/cisd.1
View File

@ -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 >
.

2
man/configure.1
View File

@ -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 >
.

2
man/diagonalize_h.1
View File

@ -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 >
.

2
man/excited_states.1
View File

@ -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 >
.

4
man/fci.1
View File

@ -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

2
man/fcidump.1
View File

@ -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 >
.

2
man/four_idx_transform.1
View File

@ -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 >
.

2
man/interfaces.1
View File

@ -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 >
.

2
man/ks_scf.1
View File

@ -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 >
.

2
man/molden.1
View File

@ -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 >
.

2
man/natural_orbitals.1
View File

@ -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 >
.

2
man/plugins.1
View File

@ -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 >
.

2
man/print_ci_vectors.1
View File

@ -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 >
.

2
man/print_e_conv.1
View File

@ -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 >
.

2
man/print_wf.1
View File

@ -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 >
.

2
man/printing.1
View File

@ -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 >
.

2
man/pt2.1
View File

@ -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 >
.

2
man/qp_convert_output_to_ezfio.1
View File

@ -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 >
.

2
man/qp_create_ezfio.1
View File

@ -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 >
.

2
man/qp_edit.1
View File

@ -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 >
.

2
man/qp_export_as_tgz.1
View File

@ -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 >
.

2
man/qp_plugins.1
View File

@ -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 >
.

2
man/qp_reset.1
View File

@ -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 >
.

2
man/qp_run.1
View File

@ -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 >
.

2
man/qp_set_frozen_core.1
View File

@ -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 >
.

2
man/qp_set_mo_class.1
View File

@ -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 >
.

2
man/qp_stop.1
View File

@ -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 >
.

2
man/qp_update.1
View File

@ -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 >
.

2
man/qpsh.1
View File

@ -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 >
.

2
man/rs_ks_scf.1
View File

@ -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 >
.

2
man/save_natorb.1
View File

@ -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 >
.

2
man/save_one_e_dm.1
View File

@ -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 >
.

2
man/save_ortho_mos.1
View File

@ -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 >
.

2
man/scf.1
View File

@ -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 >
.

2
man/write_integrals_erf.1
View File

@ -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 >
.