From e5cbc2c466b2d958ffbdf4db4deaad7d7a4c9882 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 16 Jan 2019 20:17:46 +0100 Subject: [PATCH] unset the automatic qpsh at the end of the configure --- configure | 2 +- docs/source/modules/determinants.rst | 5 + docs/source/modules/generators_full.rst | 67 +++++++ docs/source/modules/kohn_sham.rst | 178 ------------------ docs/source/modules/kohn_sham_rs.rst | 164 ++++++++++++++++ docs/source/modules/single_ref_method.rst | 71 ------- docs/source/modules/tools.rst | 14 -- .../programmers_guide/index_providers.rst | 3 +- src/becke_numerical_grid/README.rst | 4 +- 9 files changed, 240 insertions(+), 268 deletions(-) diff --git a/configure b/configure index 77cea9cd..1d500f67 100755 --- a/configure +++ b/configure @@ -431,7 +431,7 @@ if [[ -n $CONFIG ]] ; then fi if [[ -f ${QP_ROOT}/build.ninja ]] ; then - [[ -z ${TRAVIS} ]] && exec ${QP_ROOT}/bin/qpsh + [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)" else echo "" echo "${QP_ROOT}/build.ninja does not exist," diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst index 817237b9..74f14ead 100644 --- a/docs/source/modules/determinants.rst +++ b/docs/source/modules/determinants.rst @@ -126,6 +126,11 @@ EZFIO parameters +Programs +-------- + + * :ref:`test_det` + Providers --------- diff --git a/docs/source/modules/generators_full.rst b/docs/source/modules/generators_full.rst index a4cdc68e..ef72c4e7 100644 --- a/docs/source/modules/generators_full.rst +++ b/docs/source/modules/generators_full.rst @@ -33,6 +33,33 @@ Providers +.. c:var:: n_det_generators + + .. code:: text + + integer :: n_det_generators + + File: :file:`generators.irp.f` + + For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant + + + + +.. c:var:: psi_coef_generators + + .. code:: text + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + File: :file:`generators.irp.f` + + For Single reference wave functions, the generator is the Hartree-Fock determinant + + + + .. c:var:: psi_coef_sorted_gen .. code:: text @@ -48,6 +75,20 @@ Providers +.. c:var:: psi_det_generators + + .. code:: text + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + File: :file:`generators.irp.f` + + For Single reference wave functions, the generator is the Hartree-Fock determinant + + + + .. c:var:: psi_det_sorted_gen .. code:: text @@ -76,3 +117,29 @@ Providers For Single reference wave functions, the generator is the Hartree-Fock determinant + + +.. c:var:: select_max + + .. code:: text + + double precision, allocatable :: select_max (size_select_max) + + File: :file:`generators.irp.f` + + Memo to skip useless selectors + + + + +.. c:var:: size_select_max + + .. code:: text + + integer :: size_select_max + + File: :file:`generators.irp.f` + + Size of the select_max array + + diff --git a/docs/source/modules/kohn_sham.rst b/docs/source/modules/kohn_sham.rst index 9385db1b..ec9bf800 100644 --- a/docs/source/modules/kohn_sham.rst +++ b/docs/source/modules/kohn_sham.rst @@ -57,105 +57,6 @@ Providers --------- -.. c:var:: ao_potential_alpha_xc - - .. code:: text - - double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) - double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: ao_potential_beta_xc - - .. code:: text - - double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) - double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: e_correlation_dft - - .. code:: text - - double precision :: e_correlation_dft - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: e_exchange_dft - - .. code:: text - - double precision :: e_exchange_dft - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: fock_matrix_alpha_no_xc_ao - - .. code:: text - - double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) - double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) - - File: :file:`fock_matrix_ks.irp.f` - - Mono electronic an Coulomb matrix in ao basis set - - - - -.. c:var:: fock_matrix_beta_no_xc_ao - - .. code:: text - - double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) - double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) - - File: :file:`fock_matrix_ks.irp.f` - - Mono electronic an Coulomb matrix in ao basis set - - - - -.. c:var:: fock_matrix_energy - - .. code:: text - - double precision :: ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`ks_enery.irp.f` - - Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - .. c:var:: ks_energy .. code:: text @@ -172,85 +73,6 @@ Providers - -.. c:var:: one_e_energy - - .. code:: text - - double precision :: ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`ks_enery.irp.f` - - Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - -.. c:var:: trace_potential_xc - - .. code:: text - - double precision :: ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`ks_enery.irp.f` - - Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - -.. c:var:: two_e_energy - - .. code:: text - - double precision :: ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`ks_enery.irp.f` - - Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - Subroutines / functions ----------------------- - - - -.. c:function:: check_coherence_functional - - .. code:: text - - subroutine check_coherence_functional - - File: :file:`ks_scf.irp.f` - - - - - - - -.. c:function:: srs_ks_cf - - .. code:: text - - subroutine srs_ks_cf - - File: :file:`ks_scf.irp.f` - - Produce `Kohn_Sham` MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef - - diff --git a/docs/source/modules/kohn_sham_rs.rst b/docs/source/modules/kohn_sham_rs.rst index 1e0cfd04..f3c74591 100644 --- a/docs/source/modules/kohn_sham_rs.rst +++ b/docs/source/modules/kohn_sham_rs.rst @@ -65,6 +65,122 @@ Providers --------- +.. c:var:: ao_potential_alpha_xc + + .. code:: text + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: ao_potential_beta_xc + + .. code:: text + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: e_correlation_dft + + .. code:: text + + double precision :: e_correlation_dft + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: e_exchange_dft + + .. code:: text + + double precision :: e_exchange_dft + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: fock_matrix_alpha_no_xc_ao + + .. code:: text + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + File: :file:`fock_matrix_rs_ks.irp.f` + + Mono electronic an Coulomb matrix in AO basis set + + + + +.. c:var:: fock_matrix_beta_no_xc_ao + + .. code:: text + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + File: :file:`fock_matrix_rs_ks.irp.f` + + Mono electronic an Coulomb matrix in AO basis set + + + + +.. c:var:: fock_matrix_energy + + .. code:: text + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`rs_ks_energy.irp.f` + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + +.. c:var:: one_e_energy + + .. code:: text + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`rs_ks_energy.irp.f` + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + .. c:var:: rs_ks_energy .. code:: text @@ -81,6 +197,54 @@ Providers + +.. c:var:: trace_potential_xc + + .. code:: text + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`rs_ks_energy.irp.f` + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + +.. c:var:: two_e_energy + + .. code:: text + + double precision :: rs_ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`rs_ks_energy.irp.f` + + Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + Subroutines / functions ----------------------- + + + +.. c:function:: check_coherence_functional + + .. code:: text + + subroutine check_coherence_functional + + File: :file:`rs_ks_scf.irp.f` + + + + diff --git a/docs/source/modules/single_ref_method.rst b/docs/source/modules/single_ref_method.rst index 8b28425f..1365acc7 100644 --- a/docs/source/modules/single_ref_method.rst +++ b/docs/source/modules/single_ref_method.rst @@ -12,74 +12,3 @@ Include this module for single reference methods. Using this module, the only generator determinant is the Hartree-Fock determinant. - - -Providers ---------- - - -.. c:var:: n_det_generators - - .. code:: text - - integer :: n_det_generators - - File: :file:`generators.irp.f` - - For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant - - - - -.. c:var:: psi_coef_generators - - .. code:: text - - integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) - - File: :file:`generators.irp.f` - - For Single reference wave functions, the generator is the Hartree-Fock determinant - - - - -.. c:var:: psi_det_generators - - .. code:: text - - integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) - - File: :file:`generators.irp.f` - - For Single reference wave functions, the generator is the Hartree-Fock determinant - - - - -.. c:var:: select_max - - .. code:: text - - double precision, allocatable :: select_max (1) - - File: :file:`generators.irp.f` - - Memo to skip useless selectors - - - - -.. c:var:: size_select_max - - .. code:: text - - integer :: size_select_max - - File: :file:`generators.irp.f` - - Size of select_max - - diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst index bfb06748..9e916ab2 100644 --- a/docs/source/modules/tools.rst +++ b/docs/source/modules/tools.rst @@ -101,20 +101,6 @@ Subroutines / functions -.. c:function:: write_integrals - - .. code:: text - - subroutine write_integrals - - File: :file:`write_integrals_erf.irp.f` - - Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder - - - - - .. c:function:: write_intro_gamess .. code:: text diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index 9d2c3832..2a71d4b1 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -1292,13 +1292,13 @@ Index of Subroutines/Functions * :c:func:`spin_det_search_key` * :c:func:`splash_pq` * :c:func:`spot_isinwf` -* :c:func:`srs_ks_cf` * :c:func:`step_function_becke` * :c:func:`svd` * :c:func:`switch_qp_run_to_master` * :c:func:`tamiser` * :c:func:`task_done_to_taskserver` * :c:func:`tasks_done_to_taskserver` +* :c:func:`test_det` * :c:func:`testteethbuilding` * :c:func:`total_memory` * :c:func:`two_e_integrals_index` @@ -1328,7 +1328,6 @@ Index of Subroutines/Functions * :c:func:`write_geometry` * :c:func:`write_git_log` * :c:func:`write_int` -* :c:func:`write_integrals` * :c:func:`write_integrals_erf` * :c:func:`write_intro_gamess` * :c:func:`write_mo_basis` diff --git a/src/becke_numerical_grid/README.rst b/src/becke_numerical_grid/README.rst index 15ddb45b..254e7235 100644 --- a/src/becke_numerical_grid/README.rst +++ b/src/becke_numerical_grid/README.rst @@ -2,12 +2,12 @@ becke_numerical_grid ==================== -This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions. +This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions. This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains a certain number of radial and angular points. No pruning is done on the angular part of the grid. -The main keyword for that modue is: +The main keyword for that module is: * :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.