From 540c02c4aa0a36f6bed7bb7de043de63d642011b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 28 Dec 2018 19:19:14 +0100 Subject: [PATCH] README + configure --- configure | 6 + docs/source/modules/ao_basis.rst | 2 +- docs/source/modules/ao_one_e_integrals.rst | 2 +- docs/source/modules/bitmask.rst | 2 +- docs/source/modules/cis.rst | 2 +- docs/source/modules/cisd.rst | 2 +- .../modules/data_energy_and_density.rst | 71 - docs/source/modules/davidson.rst | 6 +- docs/source/modules/davidson_dressed.rst | 6 +- docs/source/modules/davidson_undressed.rst | 6 +- docs/source/modules/determinants.rst | 2 +- docs/source/modules/dft_utils_one_body.rst | 19 - docs/source/modules/dressing.rst | 4 +- docs/source/modules/electrons.rst | 6 +- docs/source/modules/ezfio_files.rst | 2 +- docs/source/modules/fci.rst | 2 +- docs/source/modules/generators_cas.rst | 2 +- docs/source/modules/generators_full.rst | 2 +- docs/source/modules/hartree_fock.rst | 2 +- docs/source/modules/iterations.rst | 9 +- docs/source/modules/kohn_sham.rst | 6 +- docs/source/modules/kohn_sham_rs.rst | 6 +- docs/source/modules/mo_basis.rst | 2 +- docs/source/modules/mo_guess.rst | 6 +- docs/source/modules/mo_two_e_integrals.rst | 6 +- docs/source/modules/mpi.rst | 2 +- docs/source/modules/mrcc.rst | 357 ---- docs/source/modules/mrcc_utils.rst | 960 --------- docs/source/modules/mrpt_utils.rst | 1890 ----------------- docs/source/modules/nuclei.rst | 2 +- docs/source/modules/perturbation.rst | 2 +- docs/source/modules/pseudo.rst | 2 +- docs/source/modules/psiref_cas.rst | 2 +- docs/source/modules/psiref_utils.rst | 2 +- docs/source/modules/selectors_cassd.rst | 2 +- docs/source/modules/selectors_full.rst | 2 +- docs/source/modules/selectors_utils.rst | 2 +- docs/source/modules/single_ref_method.rst | 6 +- docs/source/modules/slave.rst | 2 +- docs/source/modules/tools.rst | 2 +- docs/source/modules/utils.rst | 2 +- docs/source/modules/zmq.rst | 2 +- 42 files changed, 65 insertions(+), 3355 deletions(-) delete mode 100644 docs/source/modules/data_energy_and_density.rst delete mode 100644 docs/source/modules/dft_utils_one_body.rst delete mode 100644 docs/source/modules/mrcc.rst delete mode 100644 docs/source/modules/mrcc_utils.rst delete mode 100644 docs/source/modules/mrpt_utils.rst diff --git a/configure b/configure index 60889c71..b3a9e96a 100755 --- a/configure +++ b/configure @@ -374,6 +374,12 @@ echo " \ (oo)\_______ " echo " (__)\ )\/\. " echo " ||----w | " echo " || || " +echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" +echo "" +echo "Now:" +echo "" +echo " source $QP_ROOT/quantum_package.rc" +echo "" diff --git a/docs/source/modules/ao_basis.rst b/docs/source/modules/ao_basis.rst index cb104505..f7954784 100644 --- a/docs/source/modules/ao_basis.rst +++ b/docs/source/modules/ao_basis.rst @@ -5,7 +5,7 @@ .. default-role:: option ======== -AO_Basis +ao_basis ======== This module describes the atomic orbitals basis set. diff --git a/docs/source/modules/ao_one_e_integrals.rst b/docs/source/modules/ao_one_e_integrals.rst index c2ef6703..4b4d764a 100644 --- a/docs/source/modules/ao_one_e_integrals.rst +++ b/docs/source/modules/ao_one_e_integrals.rst @@ -5,7 +5,7 @@ .. default-role:: option ================== -AO_one_e_integrals +ao_one_e_integrals ================== All the one-electron integrals in the |AO| basis are here. diff --git a/docs/source/modules/bitmask.rst b/docs/source/modules/bitmask.rst index 41b72165..11e99b89 100644 --- a/docs/source/modules/bitmask.rst +++ b/docs/source/modules/bitmask.rst @@ -5,7 +5,7 @@ .. default-role:: option ============== -Bitmask Module +bitmask module ============== The central part of this module is the :file:`bitmasks_module.f90` file. It contains diff --git a/docs/source/modules/cis.rst b/docs/source/modules/cis.rst index f7d28ad1..8ef74d41 100644 --- a/docs/source/modules/cis.rst +++ b/docs/source/modules/cis.rst @@ -5,7 +5,7 @@ .. default-role:: option === -CIS +cis === This module contains a CIS program, built by setting the following rules: diff --git a/docs/source/modules/cisd.rst b/docs/source/modules/cisd.rst index f89e71fb..0e697e0b 100644 --- a/docs/source/modules/cisd.rst +++ b/docs/source/modules/cisd.rst @@ -5,7 +5,7 @@ .. default-role:: option ==== -CISD +cisd ==== This module contains a CISD program, built by setting the following rules: diff --git a/docs/source/modules/data_energy_and_density.rst b/docs/source/modules/data_energy_and_density.rst deleted file mode 100644 index 23ef15fa..00000000 --- a/docs/source/modules/data_energy_and_density.rst +++ /dev/null @@ -1,71 +0,0 @@ -.. _data_energy_and_density: - -.. program:: data_energy_and_density - -.. default-role:: option - -============ -Data energy and density -============ - - -This module contains some global variables (such as densities and energies) which are stored in the EZFIO folder in a different place than determinants. This is used in practice to store density matrices which can be obtained from any methods, as long as they are stored in the same MO basis which is used for the calculations. In |RS-DFT| calculations, this can be done to perform damping on the density in order to speed up convergence. - - - -EZFIO parameters ----------------- - -.. option:: data_energy_var - - Variational energy computed with the wave function - - -.. option:: data_energy_proj - - Projected energy computed with the wave function - - -.. option:: data_one_body_alpha_dm_mo - - Alpha one body density matrix on the MO basis computed with the wave function - - -.. option:: data_one_body_beta_dm_mo - - Beta one body density matrix on the MO basis computed with the wave function - - - -Subroutines / functions ------------------------ - - - -.. c:function:: routine - - .. code:: text - - subroutine routine - - File: :file:`save_one_body_dm.irp.f` - - - - - - - -.. c:function:: save_one_body_dm - - .. code:: text - - subroutine save_one_body_dm - - File: :file:`save_one_body_dm.irp.f` - - programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder data_energy_and_density. - Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation. - This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module). - - diff --git a/docs/source/modules/davidson.rst b/docs/source/modules/davidson.rst index 338b26bb..b398a920 100644 --- a/docs/source/modules/davidson.rst +++ b/docs/source/modules/davidson.rst @@ -4,9 +4,9 @@ .. default-role:: option -============== -Davidson_Utils -============== +======== +davidson +======== Abstract module for Davidson's diagonalization. It contains everything required for the Davidson algorithm, dressed or not. If diff --git a/docs/source/modules/davidson_dressed.rst b/docs/source/modules/davidson_dressed.rst index 34eef06a..4697104f 100644 --- a/docs/source/modules/davidson_dressed.rst +++ b/docs/source/modules/davidson_dressed.rst @@ -4,9 +4,9 @@ .. default-role:: option -=============== -DavidsonDressed -=============== +================ +davidson_dressed +================ Davidson with single-column dressing. diff --git a/docs/source/modules/davidson_undressed.rst b/docs/source/modules/davidson_undressed.rst index 309a4145..e785b4ca 100644 --- a/docs/source/modules/davidson_undressed.rst +++ b/docs/source/modules/davidson_undressed.rst @@ -4,9 +4,9 @@ .. default-role:: option -================= -DavidsonUndressed -================= +================== +davidson_undressed +================== Module for main files Davidson's algorithm with no dressing. diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst index 35713a2f..5c2ff86f 100644 --- a/docs/source/modules/determinants.rst +++ b/docs/source/modules/determinants.rst @@ -5,7 +5,7 @@ .. default-role:: option ============ -Determinants +determinants ============ Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis. diff --git a/docs/source/modules/dft_utils_one_body.rst b/docs/source/modules/dft_utils_one_body.rst deleted file mode 100644 index e620ff35..00000000 --- a/docs/source/modules/dft_utils_one_body.rst +++ /dev/null @@ -1,19 +0,0 @@ -.. _dft_utils_one_body: - -.. program:: dft_utils_one_body - -.. default-role:: option - -=========== -RSDFT_Utils -=========== - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - diff --git a/docs/source/modules/dressing.rst b/docs/source/modules/dressing.rst index 519ab370..a4b3285d 100644 --- a/docs/source/modules/dressing.rst +++ b/docs/source/modules/dressing.rst @@ -8,8 +8,8 @@ dress_zmq ========= -Module to facilitate the construction of modules using dressed Hamiltonians, parallelized -with |ZeroMQ|. +Module to facilitate the construction of modules using dressed +Hamiltonians, parallelized with |ZeroMQ|. diff --git a/docs/source/modules/electrons.rst b/docs/source/modules/electrons.rst index aea56135..97fee97c 100644 --- a/docs/source/modules/electrons.rst +++ b/docs/source/modules/electrons.rst @@ -5,11 +5,11 @@ .. default-role:: option ========= -Electrons +electrons ========= -Describes the electrons. For the moment, only the number of alpha and beta electrons -are provided by this module. +Describes the electrons. For the moment, only the number of alpha +and beta electrons are provided by this module. Assumptions diff --git a/docs/source/modules/ezfio_files.rst b/docs/source/modules/ezfio_files.rst index 472516fd..3562fd0e 100644 --- a/docs/source/modules/ezfio_files.rst +++ b/docs/source/modules/ezfio_files.rst @@ -5,7 +5,7 @@ .. default-role:: option =========== -Ezfio_files +ezfio_files =========== This modules essentially contains the name of the |EZFIO| directory in the diff --git a/docs/source/modules/fci.rst b/docs/source/modules/fci.rst index b67661bd..98b1f8f1 100644 --- a/docs/source/modules/fci.rst +++ b/docs/source/modules/fci.rst @@ -5,7 +5,7 @@ .. default-role:: option === -FCI +fci === Selected Full Configuration Interaction. diff --git a/docs/source/modules/generators_cas.rst b/docs/source/modules/generators_cas.rst index 9d1e75e0..a00b7a01 100644 --- a/docs/source/modules/generators_cas.rst +++ b/docs/source/modules/generators_cas.rst @@ -5,7 +5,7 @@ .. default-role:: option ============== -Generators_CAS +generators_cas ============== Module defining the generator determinants as those belonging to a |CAS|. diff --git a/docs/source/modules/generators_full.rst b/docs/source/modules/generators_full.rst index 71d3db76..90b32a98 100644 --- a/docs/source/modules/generators_full.rst +++ b/docs/source/modules/generators_full.rst @@ -5,7 +5,7 @@ .. default-role:: option =============== -Generators_full +generators_full =============== Module defining the generator determinants as all the determinants of the diff --git a/docs/source/modules/hartree_fock.rst b/docs/source/modules/hartree_fock.rst index 08649720..04aab811 100644 --- a/docs/source/modules/hartree_fock.rst +++ b/docs/source/modules/hartree_fock.rst @@ -5,7 +5,7 @@ .. default-role:: option ============ -Hartree-Fock +hartree_fock ============ diff --git a/docs/source/modules/iterations.rst b/docs/source/modules/iterations.rst index 9c108399..0f192da4 100644 --- a/docs/source/modules/iterations.rst +++ b/docs/source/modules/iterations.rst @@ -4,11 +4,12 @@ .. default-role:: option -============= -IterativeSave -============= +========== +iterations +========== -Module which saves the computed energies for an extrapolation to the |FCI| limit. +Module which saves the computed energies for an extrapolation to +the |FCI| limit. diff --git a/docs/source/modules/kohn_sham.rst b/docs/source/modules/kohn_sham.rst index 003715ff..3967e021 100644 --- a/docs/source/modules/kohn_sham.rst +++ b/docs/source/modules/kohn_sham.rst @@ -4,9 +4,9 @@ .. default-role:: option -============ -Kohn-Sham -============ +========= +kohn_sham +========= The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the diff --git a/docs/source/modules/kohn_sham_rs.rst b/docs/source/modules/kohn_sham_rs.rst index 666755c8..7eb3ec6e 100644 --- a/docs/source/modules/kohn_sham_rs.rst +++ b/docs/source/modules/kohn_sham_rs.rst @@ -4,9 +4,9 @@ .. default-role:: option -========================= -Range-separated Kohn-Sham -========================= +============ +kohn_sham_rs +============ The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the diff --git a/docs/source/modules/mo_basis.rst b/docs/source/modules/mo_basis.rst index b2524dc8..440060b7 100644 --- a/docs/source/modules/mo_basis.rst +++ b/docs/source/modules/mo_basis.rst @@ -5,7 +5,7 @@ .. default-role:: option ======== -MO_Basis +mo_basis ======== Molecular orbitals are expressed as diff --git a/docs/source/modules/mo_guess.rst b/docs/source/modules/mo_guess.rst index 4aad0e54..db368467 100644 --- a/docs/source/modules/mo_guess.rst +++ b/docs/source/modules/mo_guess.rst @@ -4,9 +4,9 @@ .. default-role:: option -======= -MOGuess -======= +======== +mo_guess +======== Guess for |MOs|. diff --git a/docs/source/modules/mo_two_e_integrals.rst b/docs/source/modules/mo_two_e_integrals.rst index 7fac96ba..5d159068 100644 --- a/docs/source/modules/mo_two_e_integrals.rst +++ b/docs/source/modules/mo_two_e_integrals.rst @@ -4,9 +4,9 @@ .. default-role:: option -================ -Integrals_Bielec -================ +================== +mo_two_e_integrals +================== Here, all two-electron integrals (:math:`1/r_{12}`) are computed. As they have 4 indices and many are zero, they are stored in a map, as defined diff --git a/docs/source/modules/mpi.rst b/docs/source/modules/mpi.rst index 9fd7cecc..d8c7290f 100644 --- a/docs/source/modules/mpi.rst +++ b/docs/source/modules/mpi.rst @@ -5,7 +5,7 @@ .. default-role:: option === -MPI +mpi === Contains all the functions and providers for parallelization with |MPI|. diff --git a/docs/source/modules/mrcc.rst b/docs/source/modules/mrcc.rst deleted file mode 100644 index fdd9db96..00000000 --- a/docs/source/modules/mrcc.rst +++ /dev/null @@ -1,357 +0,0 @@ -.. _mrcc: - -.. program:: mrcc - -.. default-role:: option - -==== -MRCC -==== - -Multi-Reference Coupled Cluster module: - -#. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism - Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101) - -#. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster - Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107) - -Using this module requires to have a selected |CAS-SD| wave function. - - - - - - -EZFIO parameters ----------------- - -.. option:: lambda_type - - Type of amplitudes used. 0 is defined in ref 2, 1 is defined in ref 1. - - Default: 0 - -.. option:: energy - - |MRCC| energy - - -.. option:: energy_pt2 - - Selected |MRCC| energy, with |PT2| contribution to estimate the complete |MRCC| energy - - -.. option:: perturbative_triples - - If `True`, compute the perturbative contribution of the Triples - - Default: true - - -Providers ---------- - - -.. c:var:: dia_hla_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: dia_sla_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: excs_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: hij_cache_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: idx_buf - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: phases_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: psi_ref_detsorted - - .. code:: text - - integer(bit_kind), allocatable :: psi_ref_detsorted (N_int,2,N_det_ref) - integer, allocatable :: psi_ref_detsorted_idx (N_det_ref) - - File: :file:`mrcc_routines.irp.f` - - - - - - -.. c:var:: psi_ref_detsorted_idx - - .. code:: text - - integer(bit_kind), allocatable :: psi_ref_detsorted (N_int,2,N_det_ref) - integer, allocatable :: psi_ref_detsorted_idx (N_det_ref) - - File: :file:`mrcc_routines.irp.f` - - - - - - -.. c:var:: sij_cache_ - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -.. c:var:: sorted_mini - - .. code:: text - - double precision, allocatable :: hij_cache_ (N_det,Nproc) - double precision, allocatable :: sij_cache_ (N_det,Nproc) - double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc) - double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc) - integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc) - integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc) - integer, allocatable :: idx_buf (N_det,Nproc) - double precision, allocatable :: phases_ (N_det,Nproc) - - File: :file:`mrcc_routines.irp.f` - - temporay arrays for dress_with_alpha_buffer. Avoids reallocation. - - - - -Subroutines / functions ------------------------ - - - -.. c:function:: dress_with_alpha_buffer - - .. code:: text - - subroutine dress_with_alpha_buffer(Nstates, Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc) - - File: :file:`mrcc_routines.irp.f` - - delta_ij_loc(:,:,1) : dressing column for H delta_ij_loc(:,:,2) : dressing column for S2 i_gen : generator index in psi_det_generators minilist : indices of determinants connected to alpha ( in psi_det ) n_minilist : size of minilist alpha : alpha determinant - - - - - -.. c:function:: dress_with_alpha_buffer_neu - - .. code:: text - - subroutine dress_with_alpha_buffer_neu(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc) - - File: :file:`mrcc_routines.irp.f` - - delta_ij_loc(:,:,1) : dressing column for H delta_ij_loc(:,:,2) : dressing column for S2 i_gen : generator index in psi_det_generators minilist : indices of determinants connected to alpha ( in psi_det ) n_minilist : size of minilist alpha : alpha determinant - - - - - -.. c:function:: generator_start - - .. code:: text - - subroutine generator_start(i_gen, iproc, interesting) - - File: :file:`mrcc_routines.irp.f` - - - - - - - -.. c:function:: mrcc - - .. code:: text - - subroutine mrcc - - File: :file:`mrcc.irp.f` - - Multi-reference Coulped Cluster - - - - - -.. c:function:: provide_all - - .. code:: text - - subroutine provide_all - - File: :file:`mrcc_slave.irp.f` - - - - - - - -.. c:function:: run_pt2 - - .. code:: text - - subroutine run_pt2(N_st,energy) - - File: :file:`mrcc.irp.f` - - - - - - - -.. c:function:: run_w - - .. code:: text - - subroutine run_w - - File: :file:`mrcc_slave.irp.f` - - - - - - - -.. c:function:: shifted_bk_slave - - .. code:: text - - subroutine shifted_bk_slave - - File: :file:`mrcc_slave.irp.f` - - Helper program to compute the dressing in distributed mode. - - diff --git a/docs/source/modules/mrcc_utils.rst b/docs/source/modules/mrcc_utils.rst deleted file mode 100644 index ddff7eb8..00000000 --- a/docs/source/modules/mrcc_utils.rst +++ /dev/null @@ -1,960 +0,0 @@ -.. _mrcc_utils: - -.. program:: mrcc_utils - -.. default-role:: option - -========== -MRCC_Utils -========== - -Subroutines and providers required for |MRCC|. - - - - - -Providers ---------- - - -.. c:var:: active_excitation_to_determinants_idx - - .. code:: text - - integer, allocatable :: active_excitation_to_determinants_idx (0:N_det_ref+1,n_exc_active_sze) - double precision, allocatable :: active_excitation_to_determinants_val (N_states,N_det_ref+1,n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - Sparse matrix A containing the matrix to transform the active excitations to determinants : A | \Psi_0 > = | \Psi_SD > - - - - -.. c:var:: active_excitation_to_determinants_val - - .. code:: text - - integer, allocatable :: active_excitation_to_determinants_idx (0:N_det_ref+1,n_exc_active_sze) - double precision, allocatable :: active_excitation_to_determinants_val (N_states,N_det_ref+1,n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - Sparse matrix A containing the matrix to transform the active excitations to determinants : A | \Psi_0 > = | \Psi_SD > - - - - -.. c:var:: active_hh_idx - - .. code:: text - - integer :: n_exc_active - integer, allocatable :: active_pp_idx (hh_nex) - integer, allocatable :: active_hh_idx (hh_nex) - logical, allocatable :: is_active_exc (hh_nex) - - File: :file:`amplitudes.irp.f` - - is_active_exc : True if the excitation involves at least one active MO - n_exc_active : Number of active excitations : Number of excitations without the inactive ones. - active_hh_idx : - active_pp_idx : - - - - -.. c:var:: active_pp_idx - - .. code:: text - - integer :: n_exc_active - integer, allocatable :: active_pp_idx (hh_nex) - integer, allocatable :: active_hh_idx (hh_nex) - logical, allocatable :: is_active_exc (hh_nex) - - File: :file:`amplitudes.irp.f` - - is_active_exc : True if the excitation involves at least one active MO - n_exc_active : Number of active excitations : Number of excitations without the inactive ones. - active_hh_idx : - active_pp_idx : - - - - -.. c:var:: dij - - .. code:: text - - double precision, allocatable :: dij (N_det_ref,N_det_non_ref,N_states) - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: dij_unique - - .. code:: text - - double precision, allocatable :: dij_unique (hh_nex,N_states) - double precision, allocatable :: rho_mrcc (N_det_non_ref,N_states) - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: has_a_unique_parent - - .. code:: text - - logical, allocatable :: has_a_unique_parent (N_det_non_ref) - - File: :file:`amplitudes.irp.f` - - True if the determinant in the non-reference has a unique parent - - - - -.. c:var:: hh_exists - - .. code:: text - - integer, allocatable :: hh_exists (4,N_hh_exists) - integer, allocatable :: pp_exists (4,N_pp_exists) - integer, allocatable :: hh_shortcut (0:N_hh_exists + 1) - integer :: hh_nex - - File: :file:`mrcc_utils.irp.f` - - - hh_exists : - pp_exists : - hh_shortcut : - hh_nex : Total number of excitation operators - - - - - -.. c:var:: hh_nex - - .. code:: text - - integer, allocatable :: hh_exists (4,N_hh_exists) - integer, allocatable :: pp_exists (4,N_pp_exists) - integer, allocatable :: hh_shortcut (0:N_hh_exists + 1) - integer :: hh_nex - - File: :file:`mrcc_utils.irp.f` - - - hh_exists : - pp_exists : - hh_shortcut : - hh_nex : Total number of excitation operators - - - - - -.. c:var:: hh_shortcut - - .. code:: text - - integer, allocatable :: hh_exists (4,N_hh_exists) - integer, allocatable :: pp_exists (4,N_pp_exists) - integer, allocatable :: hh_shortcut (0:N_hh_exists + 1) - integer :: hh_nex - - File: :file:`mrcc_utils.irp.f` - - - hh_exists : - pp_exists : - hh_shortcut : - hh_nex : Total number of excitation operators - - - - - -.. c:var:: hij_mrcc - - .. code:: text - - double precision, allocatable :: hij_mrcc (N_det_non_ref,N_det_ref) - - File: :file:`mrcc_utils.irp.f` - - < ref | H | Non-ref > matrix - - - - -.. c:var:: is_active_exc - - .. code:: text - - integer :: n_exc_active - integer, allocatable :: active_pp_idx (hh_nex) - integer, allocatable :: active_hh_idx (hh_nex) - logical, allocatable :: is_active_exc (hh_nex) - - File: :file:`amplitudes.irp.f` - - is_active_exc : True if the excitation involves at least one active MO - n_exc_active : Number of active excitations : Number of excitations without the inactive ones. - active_hh_idx : - active_pp_idx : - - - - -.. c:var:: lambda_mrcc - - .. code:: text - - double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref) - integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size) - integer, allocatable :: lambda_mrcc_kept (0:psi_det_size) - - File: :file:`mrcc_utils.irp.f` - - cm/ or perturbative 1/Delta_E(m) - - - - -.. c:var:: lambda_mrcc_kept - - .. code:: text - - double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref) - integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size) - integer, allocatable :: lambda_mrcc_kept (0:psi_det_size) - - File: :file:`mrcc_utils.irp.f` - - cm/ or perturbative 1/Delta_E(m) - - - - -.. c:var:: lambda_mrcc_pt2 - - .. code:: text - - double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref) - integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size) - integer, allocatable :: lambda_mrcc_kept (0:psi_det_size) - - File: :file:`mrcc_utils.irp.f` - - cm/ or perturbative 1/Delta_E(m) - - - - -.. c:var:: mrcc_ata_ind - - .. code:: text - - integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze) - double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze) - integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze) - integer, allocatable :: mrcc_n_col (n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - A is active_excitation_to_determinants in At.A - - - - -.. c:var:: mrcc_ata_val - - .. code:: text - - integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze) - double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze) - integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze) - integer, allocatable :: mrcc_n_col (n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - A is active_excitation_to_determinants in At.A - - - - -.. c:var:: mrcc_col_shortcut - - .. code:: text - - integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze) - double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze) - integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze) - integer, allocatable :: mrcc_n_col (n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - A is active_excitation_to_determinants in At.A - - - - -.. c:var:: mrcc_n_col - - .. code:: text - - integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze) - double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze) - integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze) - integer, allocatable :: mrcc_n_col (n_exc_active_sze) - - File: :file:`amplitudes.irp.f` - - A is active_excitation_to_determinants in At.A - - - - -.. c:var:: mrmode - - .. code:: text - - integer :: mrmode - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: n_ex_exists - - .. code:: text - - integer :: n_hh_exists - integer :: n_pp_exists - integer :: n_ex_exists - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: n_exc_active - - .. code:: text - - integer :: n_exc_active - integer, allocatable :: active_pp_idx (hh_nex) - integer, allocatable :: active_hh_idx (hh_nex) - logical, allocatable :: is_active_exc (hh_nex) - - File: :file:`amplitudes.irp.f` - - is_active_exc : True if the excitation involves at least one active MO - n_exc_active : Number of active excitations : Number of excitations without the inactive ones. - active_hh_idx : - active_pp_idx : - - - - -.. c:var:: n_exc_active_sze - - .. code:: text - - integer :: n_exc_active_sze - - File: :file:`amplitudes.irp.f` - - Dimension of arrays to avoid zero-sized arrays - - - - -.. c:var:: n_hh_exists - - .. code:: text - - integer :: n_hh_exists - integer :: n_pp_exists - integer :: n_ex_exists - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: n_pp_exists - - .. code:: text - - integer :: n_hh_exists - integer :: n_pp_exists - integer :: n_ex_exists - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: pp_exists - - .. code:: text - - integer, allocatable :: hh_exists (4,N_hh_exists) - integer, allocatable :: pp_exists (4,N_pp_exists) - integer, allocatable :: hh_shortcut (0:N_hh_exists + 1) - integer :: hh_nex - - File: :file:`mrcc_utils.irp.f` - - - hh_exists : - pp_exists : - hh_shortcut : - hh_nex : Total number of excitation operators - - - - - -.. c:var:: psi_non_ref_sorted - - .. code:: text - - integer(bit_kind), allocatable :: psi_non_ref_sorted (N_int,2,N_det_non_ref) - integer, allocatable :: psi_non_ref_sorted_idx (N_det_non_ref) - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: psi_non_ref_sorted_idx - - .. code:: text - - integer(bit_kind), allocatable :: psi_non_ref_sorted (N_int,2,N_det_non_ref) - integer, allocatable :: psi_non_ref_sorted_idx (N_det_non_ref) - - File: :file:`mrcc_utils.irp.f` - - - - - - -.. c:var:: psi_ref_lock - - .. code:: text - - integer(omp_lock_kind), allocatable :: psi_ref_lock (psi_det_size) - - File: :file:`mrcc_dress.irp.f` - - Locks on ref determinants to fill delta_ij - - - - -.. c:var:: rho_mrcc - - .. code:: text - - double precision, allocatable :: dij_unique (hh_nex,N_states) - double precision, allocatable :: rho_mrcc (N_det_non_ref,N_states) - - File: :file:`mrcc_utils.irp.f` - - - - - - -Subroutines / functions ------------------------ - - - -.. c:function:: apply_hole_local - - .. code:: text - - subroutine apply_hole_local(det, exc, res, ok, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: apply_particle_local - - .. code:: text - - subroutine apply_particle_local(det, exc, res, ok, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: dec_exc - - .. code:: text - - subroutine dec_exc(exc, h1, h2, p1, p2) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: exc_inf - - .. code:: text - - logical function exc_inf(exc1, exc2) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: exccmp - - .. code:: text - - integer function excCmp(exc1, exc2) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: exceq - - .. code:: text - - logical function excEq(exc1, exc2) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: find_triples_and_quadruples - - .. code:: text - - subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) - - File: :file:`mrcc_dress.irp.f` - - - - - - - -.. c:function:: find_triples_and_quadruples_micro - - .. code:: text - - subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask) - - File: :file:`mrcc_dress.irp.f` - - - - - - - -.. c:function:: get_dij - - .. code:: text - - double precision function get_dij(det1, det2, s, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: get_dij_index - - .. code:: text - - double precision function get_dij_index(II, i, s, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: h_apply_mrcc - - .. code:: text - - subroutine H_apply_mrcc(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref) - - File: :file:`h_apply.irp.f_shell_38` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrcc_diexc - - .. code:: text - - subroutine H_apply_mrcc_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcc_diexcorg - - .. code:: text - - subroutine H_apply_mrcc_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrcc_diexcp - - .. code:: text - - subroutine H_apply_mrcc_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcc_monoexc - - .. code:: text - - subroutine H_apply_mrcc_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrcc_pt2 - - .. code:: text - - subroutine H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st) - - File: :file:`h_apply.irp.f_shell_38` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrcc_pt2_diexc - - .. code:: text - - subroutine H_apply_mrcc_PT2_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcc_pt2_diexcorg - - .. code:: text - - subroutine H_apply_mrcc_PT2_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrcc_pt2_diexcp - - .. code:: text - - subroutine H_apply_mrcc_PT2_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcc_pt2_monoexc - - .. code:: text - - subroutine H_apply_mrcc_PT2_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrcepa_pt2 - - .. code:: text - - subroutine H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st) - - File: :file:`h_apply.irp.f_shell_38` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrcepa_pt2_diexc - - .. code:: text - - subroutine H_apply_mrcepa_PT2_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcepa_pt2_diexcorg - - .. code:: text - - subroutine H_apply_mrcepa_PT2_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrcepa_pt2_diexcp - - .. code:: text - - subroutine H_apply_mrcepa_PT2_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - - - - - - -.. c:function:: h_apply_mrcepa_pt2_monoexc - - .. code:: text - - subroutine H_apply_mrcepa_PT2_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint ) - - File: :file:`h_apply.irp.f_shell_38` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: is_generable - - .. code:: text - - logical function is_generable(det1, det2, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: mrcc_dress - - .. code:: text - - subroutine mrcc_dress(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) - - File: :file:`mrcc_dress.irp.f` - - - - - - - -.. c:function:: searchdet - - .. code:: text - - integer function searchDet(dets, det, n, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: searchexc - - .. code:: text - - integer function searchExc(excs, exc, n) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: sort_det - - .. code:: text - - subroutine sort_det(key, idx, N_key, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: sort_exc - - .. code:: text - - subroutine sort_exc(key, N_key) - - File: :file:`mrcc_utils.irp.f` - - - - - - - -.. c:function:: tamise_exc - - .. code:: text - - subroutine tamise_exc(key, no, n, N_key) - - File: :file:`mrcc_utils.irp.f` - - Uncodumented : TODO - - - - - -.. c:function:: unsortedsearchdet - - .. code:: text - - integer function unsortedSearchDet(dets, det, n, Nint) - - File: :file:`mrcc_utils.irp.f` - - - - diff --git a/docs/source/modules/mrpt_utils.rst b/docs/source/modules/mrpt_utils.rst deleted file mode 100644 index 7790a356..00000000 --- a/docs/source/modules/mrpt_utils.rst +++ /dev/null @@ -1,1890 +0,0 @@ -.. _mrpt_utils: - -.. program:: mrpt_utils - -.. default-role:: option - -========== -MRPT_Utils -========== - -Subroutines and providers required for |MRPT|. - - - -EZFIO parameters ----------------- - -.. option:: do_third_order_1h1p - - If `True`, compute the third order contribution for the 1h1p - - Default: True - - -Providers ---------- - - -.. c:var:: apply_exc_to_psi - - .. code:: text - - subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, ndet,dim_psi_in,dim_psi_coef,N_states_in) - - File: :file:`excitations_cas.irp.f` - - apply a contracted excitation to psi_in_out whose coefficients are psi_in_out_coef hole_particle = 1 ===> creation of an electron in psi_in_out = -1 ===> annhilation of an electron in psi_in_out orb ===> is the index of orbital where you want wether to create or annhilate an electron spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta) the wave function gets out normalized to unity - norm_out is the sum of the squared of the coefficients on which the excitation has been possible - - - - -.. c:var:: ci_dressed_pt2_new_eigenvectors - - .. code:: text - - double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states) - - File: :file:`mrpt_utils.irp.f` - - Eigenvectors/values of the CI matrix - - - - -.. c:var:: ci_dressed_pt2_new_eigenvectors_s2 - - .. code:: text - - double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states) - - File: :file:`mrpt_utils.irp.f` - - Eigenvectors/values of the CI matrix - - - - -.. c:var:: ci_dressed_pt2_new_energy - - .. code:: text - - double precision, allocatable :: ci_dressed_pt2_new_energy (N_states) - - File: :file:`mrpt_utils.irp.f` - - N_states lowest eigenvalues of the CI matrix - - - - -.. c:var:: ci_electronic_dressed_pt2_new_energy - - .. code:: text - - double precision, allocatable :: ci_electronic_dressed_pt2_new_energy (N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors (N_det,N_states) - double precision, allocatable :: ci_dressed_pt2_new_eigenvectors_s2 (N_states) - - File: :file:`mrpt_utils.irp.f` - - Eigenvectors/values of the CI matrix - - - - -.. c:var:: corr_e_from_1h1p - - .. code:: text - - double precision, allocatable :: one_anhil_one_creat_inact_virt_bis (n_inact_orb,n_virt_orb,N_det,N_States) - double precision, allocatable :: corr_e_from_1h1p (N_States) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: delta_ij_mrpt - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: energy_cas_dyall - - .. code:: text - - double precision, allocatable :: energy_cas_dyall (N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: energy_cas_dyall_no_exchange - - .. code:: text - - double precision, allocatable :: energy_cas_dyall_no_exchange (N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: fock_core_inactive - - .. code:: text - - double precision, allocatable :: fock_core_inactive (mo_tot_num) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator with contributions only from the inactive - - - - -.. c:var:: fock_core_inactive_from_act - - .. code:: text - - double precision, allocatable :: fock_core_inactive_from_act (mo_tot_num,2,N_states) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator with contributions only from the active - - - - -.. c:var:: fock_core_inactive_total - - .. code:: text - - double precision, allocatable :: fock_core_inactive_total (mo_tot_num,2,N_states) - double precision, allocatable :: fock_core_inactive_total_spin_trace (mo_tot_num,N_states) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator - - - - -.. c:var:: fock_core_inactive_total_spin_trace - - .. code:: text - - double precision, allocatable :: fock_core_inactive_total (mo_tot_num,2,N_states) - double precision, allocatable :: fock_core_inactive_total_spin_trace (mo_tot_num,N_states) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator - - - - -.. c:var:: fock_operator_active_from_core_inact - - .. code:: text - - double precision, allocatable :: fock_operator_active_from_core_inact (mo_tot_num,mo_tot_num) - - File: :file:`fock_like_operators.irp.f` - - active part of the fock operator with contributions only from the inactive - - - - -.. c:var:: fock_virt_from_act - - .. code:: text - - double precision, allocatable :: fock_virt_from_act (mo_tot_num,2,N_states) - - File: :file:`fock_like_operators.irp.f` - - virtual part of the fock operator with contributions only from the active - - - - -.. c:var:: fock_virt_from_core_inact - - .. code:: text - - double precision, allocatable :: fock_virt_from_core_inact (mo_tot_num) - - File: :file:`fock_like_operators.irp.f` - - fock operator for the virtuals that comes from the doubly occupied orbitals - - - - -.. c:var:: fock_virt_total - - .. code:: text - - double precision, allocatable :: fock_virt_total (mo_tot_num,2,N_states) - double precision, allocatable :: fock_virt_total_spin_trace (mo_tot_num,N_states) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator - - - - -.. c:var:: fock_virt_total_spin_trace - - .. code:: text - - double precision, allocatable :: fock_virt_total (mo_tot_num,2,N_states) - double precision, allocatable :: fock_virt_total_spin_trace (mo_tot_num,N_states) - - File: :file:`fock_like_operators.irp.f` - - inactive part of the fock operator - - - - -.. c:var:: gen_det_ref_idx - - .. code:: text - - integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2) - integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2) - integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2) - integer, allocatable :: gen_det_ref_idx (N_det_generators,2) - - File: :file:`mrpt_dress.irp.f` - - - - - - -.. c:var:: gen_det_ref_shortcut - - .. code:: text - - integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2) - integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2) - integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2) - integer, allocatable :: gen_det_ref_idx (N_det_generators,2) - - File: :file:`mrpt_dress.irp.f` - - - - - - -.. c:var:: gen_det_ref_sorted - - .. code:: text - - integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2) - integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2) - integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2) - integer, allocatable :: gen_det_ref_idx (N_det_generators,2) - - File: :file:`mrpt_dress.irp.f` - - - - - - -.. c:var:: gen_det_ref_version - - .. code:: text - - integer(bit_kind), allocatable :: gen_det_ref_sorted (N_int,2,N_det_generators,2) - integer, allocatable :: gen_det_ref_shortcut (0:N_det_generators,2) - integer, allocatable :: gen_det_ref_version (N_int,N_det_generators,2) - integer, allocatable :: gen_det_ref_idx (N_det_generators,2) - - File: :file:`mrpt_dress.irp.f` - - - - - - -.. c:var:: give_holes_and_particles_in_active_space - - .. code:: text - - subroutine give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin,n_particles_spin,n_holes,n_particles,& - holes_active_list,particles_active_list) - - File: :file:`psi_active_prov.irp.f` - - returns the holes and particles operators WITHIN THE ACTIVE SPACE that connect det_1 and det_2. By definition, the holes/particles are such that one starts from det_1 and goes to det_2 - n_holes is the total number of holes n_particles is the total number of particles n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) holes_active_list is the index of the holes per spin, that ranges from 1 to n_act_orb particles_active_list is the index of the particles per spin, that ranges from 1 to n_act_orb - - - - -.. c:var:: hmatrix_dressed_pt2_new - - .. code:: text - - double precision, allocatable :: hmatrix_dressed_pt2_new (N_det,N_det,N_states) - - File: :file:`mrpt_utils.irp.f` - - - - - - -.. c:var:: hmatrix_dressed_pt2_new_symmetrized - - .. code:: text - - double precision, allocatable :: hmatrix_dressed_pt2_new_symmetrized (N_det,N_det,N_states) - - File: :file:`mrpt_utils.irp.f` - - - - - - -.. c:var:: one_anhil - - .. code:: text - - double precision, allocatable :: one_anhil (n_act_orb,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_anhil_inact - - .. code:: text - - double precision, allocatable :: one_anhil_inact (n_inact_orb,n_act_orb,N_States) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_anhil_one_creat - - .. code:: text - - double precision, allocatable :: one_anhil_one_creat (n_act_orb,n_act_orb,2,2,N_States) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_anhil_one_creat_inact_virt - - .. code:: text - - double precision, allocatable :: one_anhil_one_creat_inact_virt (n_inact_orb,n_virt_orb,N_States) - double precision, allocatable :: one_anhil_one_creat_inact_virt_norm (n_inact_orb,n_virt_orb,N_States,2) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_anhil_one_creat_inact_virt_bis - - .. code:: text - - double precision, allocatable :: one_anhil_one_creat_inact_virt_bis (n_inact_orb,n_virt_orb,N_det,N_States) - double precision, allocatable :: corr_e_from_1h1p (N_States) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_anhil_one_creat_inact_virt_norm - - .. code:: text - - double precision, allocatable :: one_anhil_one_creat_inact_virt (n_inact_orb,n_virt_orb,N_States) - double precision, allocatable :: one_anhil_one_creat_inact_virt_norm (n_inact_orb,n_virt_orb,N_States,2) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_creat - - .. code:: text - - double precision, allocatable :: one_creat (n_act_orb,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: one_creat_virt - - .. code:: text - - double precision, allocatable :: one_creat_virt (n_act_orb,n_virt_orb,N_States) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: psi_active - - .. code:: text - - integer(bit_kind), allocatable :: psi_active (N_int,2,psi_det_size) - - File: :file:`psi_active_prov.irp.f` - - active part of psi - - - - -.. c:var:: psi_ref_bis_lock - - .. code:: text - - integer(omp_lock_kind), allocatable :: psi_ref_bis_lock (psi_det_size) - - File: :file:`mrpt_dress.irp.f` - - Locks on ref determinants to fill delta_ij - - - - -.. c:var:: second_order_pt_new - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_1h - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_1h1p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_1h2p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_1p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_2h - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_2h1p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_2h2p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: second_order_pt_new_2p - - .. code:: text - - double precision, allocatable :: delta_ij_mrpt (N_det,N_det,N_states) - double precision, allocatable :: second_order_pt_new (N_states) - double precision, allocatable :: second_order_pt_new_1h (N_states) - double precision, allocatable :: second_order_pt_new_1p (N_states) - double precision, allocatable :: second_order_pt_new_1h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h (N_states) - double precision, allocatable :: second_order_pt_new_2p (N_states) - double precision, allocatable :: second_order_pt_new_1h2p (N_states) - double precision, allocatable :: second_order_pt_new_2h1p (N_states) - double precision, allocatable :: second_order_pt_new_2h2p (N_states) - - File: :file:`mrpt_utils.irp.f` - - Dressing matrix in N_det basis - - - - -.. c:var:: three_anhil - - .. code:: text - - double precision, allocatable :: three_anhil (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: three_creat - - .. code:: text - - double precision, allocatable :: three_creat (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: two_anhil - - .. code:: text - - double precision, allocatable :: two_anhil (n_act_orb,n_act_orb,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: two_anhil_one_creat - - .. code:: text - - double precision, allocatable :: two_anhil_one_creat (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: two_creat - - .. code:: text - - double precision, allocatable :: two_creat (n_act_orb,n_act_orb,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -.. c:var:: two_creat_one_anhil - - .. code:: text - - double precision, allocatable :: two_creat_one_anhil (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states) - - File: :file:`energies_cas.irp.f` - - - - - - -Subroutines / functions ------------------------ - - - -.. c:function:: contrib_1h2p_dm_based - - .. code:: text - - subroutine contrib_1h2p_dm_based(accu) - - File: :file:`density_matrix_based.irp.f` - - - - - - - -.. c:function:: contrib_2h1p_dm_based - - .. code:: text - - subroutine contrib_2h1p_dm_based(accu) - - File: :file:`density_matrix_based.irp.f` - - - - - - - -.. c:function:: coulomb_value_no_check - - .. code:: text - - double precision function coulomb_value_no_check(det_in,Nint) - - File: :file:`excitations_cas.irp.f` - - Computes - - - - - -.. c:function:: diag_h_mat_elem_no_elec_check - - .. code:: text - - double precision function diag_H_mat_elem_no_elec_check(det_in,Nint) - - File: :file:`excitations_cas.irp.f` - - Computes - - - - - -.. c:function:: diag_h_mat_elem_no_elec_check_no_exchange - - .. code:: text - - double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) - - File: :file:`excitations_cas.irp.f` - - Computes - - - - - -.. c:function:: find_connections_previous - - .. code:: text - - subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) - - File: :file:`mrpt_dress.irp.f` - - - - - - - -.. c:function:: get_delta_e_dyall - - .. code:: text - - subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) - - File: :file:`psi_active_prov.irp.f` - - routine that returns the delta_e with the Moller Plesset and Dyall operators - with det_1 being a determinant from the cas, and det_2 being a perturber - Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act) - where hole is necessary in the inactive, part necessary in the virtuals - and delta_e(act) is obtained from the contracted application of the excitation - operator in the active space that lead from det_1 to det_2 - - - - - -.. c:function:: get_delta_e_dyall_general_mp - - .. code:: text - - subroutine get_delta_e_dyall_general_mp(det_1,det_2,delta_e_final) - - File: :file:`psi_active_prov.irp.f` - - routine that returns the delta_e with the Moller Plesset and Dyall operators - with det_1 being a determinant from the cas, and det_2 being a perturber - Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act) - where hole is necessary in the inactive, part necessary in the virtuals - and delta_e(act) is obtained as the sum of energies of excitations a la MP - - - - - - -.. c:function:: give_1h1p_contrib - - .. code:: text - - subroutine give_1h1p_contrib(matrix_1h1p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_1h1p_only_doubles_spin_cross - - .. code:: text - - subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_1h1p_sec_order_singles_contrib - - .. code:: text - - subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_1h2p_contrib - - .. code:: text - - subroutine give_1h2p_contrib(matrix_1h2p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_1h2p_contrib_sec_order - - .. code:: text - - subroutine give_1h2p_contrib_sec_order(matrix_1h2p) - - File: :file:`new_way_second_order_coef.irp.f` - - - - - - - -.. c:function:: give_1h2p_new - - .. code:: text - - subroutine give_1h2p_new(matrix_1h2p) - - File: :file:`second_order_new.irp.f` - - - - - - - -.. c:function:: give_1p_sec_order_singles_contrib - - .. code:: text - - subroutine give_1p_sec_order_singles_contrib(matrix_1p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_2h1p_contrib - - .. code:: text - - subroutine give_2h1p_contrib(matrix_2h1p) - - File: :file:`new_way.irp.f` - - - - - - - -.. c:function:: give_2h1p_contrib_sec_order - - .. code:: text - - subroutine give_2h1p_contrib_sec_order(matrix_2h1p) - - File: :file:`new_way_second_order_coef.irp.f` - - - - - - - -.. c:function:: give_2h1p_new - - .. code:: text - - subroutine give_2h1p_new(matrix_2h1p) - - File: :file:`second_order_new.irp.f` - - - - - - - -.. c:function:: give_2h2p - - .. code:: text - - subroutine give_2h2p(contrib_2h2p) - - File: :file:`give_2h2p.irp.f` - - - - - - - -.. c:function:: give_2p_new - - .. code:: text - - subroutine give_2p_new(matrix_2p) - - File: :file:`second_order_new_2p.irp.f` - - - - - - - -.. c:function:: give_active_part_determinant - - .. code:: text - - subroutine give_active_part_determinant(det_in,det_out) - - File: :file:`utils_bitmask.irp.f` - - - - - - - -.. c:function:: give_core_inactive_part_determinant - - .. code:: text - - subroutine give_core_inactive_part_determinant(det_in,det_out) - - File: :file:`utils_bitmask.irp.f` - - - - - - - -.. c:function:: give_holes_in_inactive_space - - .. code:: text - - subroutine give_holes_in_inactive_space(det_1,n_holes_spin,n_holes,holes_list) - - File: :file:`psi_active_prov.irp.f` - - returns the holes operators WITHIN THE INACTIVE SPACE that has lead to det_1. - n_holes is the total number of holes n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) holes_inactive_list is the index of the holes per spin, that ranges from 1 to mo_tot_num - - - - - -.. c:function:: give_particles_in_virt_space - - .. code:: text - - subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,particles_list) - - File: :file:`psi_active_prov.irp.f` - - returns the holes operators WITHIN THE VIRTUAL SPACE that has lead to det_1. - n_particles is the total number of particles n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) particles_inactive_list is the index of the particles per spin, that ranges from 1 to mo_tot_num - - - - - -.. c:function:: give_singles_and_partial_doubles_1h1p_contrib - - .. code:: text - - subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles) - - File: :file:`energies_cas.irp.f` - - - - - - - -.. c:function:: give_virt_part_determinant - - .. code:: text - - subroutine give_virt_part_determinant(det_in,det_out) - - File: :file:`utils_bitmask.irp.f` - - - - - - - -.. c:function:: h_apply_mrpt - - .. code:: text - - subroutine H_apply_mrpt(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_1h - - .. code:: text - - subroutine H_apply_mrpt_1h(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_1h1p - - .. code:: text - - subroutine H_apply_mrpt_1h1p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_1h1p_diexc - - .. code:: text - - subroutine H_apply_mrpt_1h1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h1p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_1h1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1h1p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_1h1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h1p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_1h1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1h2p - - .. code:: text - - subroutine H_apply_mrpt_1h2p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_1h2p_diexc - - .. code:: text - - subroutine H_apply_mrpt_1h2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h2p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_1h2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1h2p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_1h2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h2p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_1h2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1h_diexc - - .. code:: text - - subroutine H_apply_mrpt_1h_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_1h_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1h_diexcp - - .. code:: text - - subroutine H_apply_mrpt_1h_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1h_monoexc - - .. code:: text - - subroutine H_apply_mrpt_1h_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1p - - .. code:: text - - subroutine H_apply_mrpt_1p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_1p_diexc - - .. code:: text - - subroutine H_apply_mrpt_1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_1p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_1p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h - - .. code:: text - - subroutine H_apply_mrpt_2h(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_2h1p - - .. code:: text - - subroutine H_apply_mrpt_2h1p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_2h1p_diexc - - .. code:: text - - subroutine H_apply_mrpt_2h1p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h1p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_2h1p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h1p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_2h1p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h1p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_2h1p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h2p - - .. code:: text - - subroutine H_apply_mrpt_2h2p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_2h2p_diexc - - .. code:: text - - subroutine H_apply_mrpt_2h2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h2p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_2h2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h2p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_2h2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h2p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_2h2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h_diexc - - .. code:: text - - subroutine H_apply_mrpt_2h_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_2h_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2h_diexcp - - .. code:: text - - subroutine H_apply_mrpt_2h_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2h_monoexc - - .. code:: text - - subroutine H_apply_mrpt_2h_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2p - - .. code:: text - - subroutine H_apply_mrpt_2p(delta_ij_, Ndet) - - File: :file:`h_apply.irp.f_shell_186` - - Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - - - - -.. c:function:: h_apply_mrpt_2p_diexc - - .. code:: text - - subroutine H_apply_mrpt_2p_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2p_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_2p_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_2p_diexcp - - .. code:: text - - subroutine H_apply_mrpt_2p_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_2p_monoexc - - .. code:: text - - subroutine H_apply_mrpt_2p_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_diexc - - .. code:: text - - subroutine H_apply_mrpt_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_diexcorg - - .. code:: text - - subroutine H_apply_mrpt_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: h_apply_mrpt_diexcp - - .. code:: text - - subroutine H_apply_mrpt_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - - - - - - -.. c:function:: h_apply_mrpt_monoexc - - .. code:: text - - subroutine H_apply_mrpt_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Ndet ) - - File: :file:`h_apply.irp.f_shell_186` - - Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. - - - - - -.. c:function:: i_h_j_dyall - - .. code:: text - - subroutine i_H_j_dyall(key_i,key_j,Nint,hij) - - File: :file:`excitations_cas.irp.f` - - Returns where i and j are determinants - - - - - -.. c:function:: i_h_j_dyall_no_exchange - - .. code:: text - - subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) - - File: :file:`excitations_cas.irp.f` - - Returns where i and j are determinants - - - - - -.. c:function:: mrpt_dress - - .. code:: text - - subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) - - File: :file:`mrpt_dress.irp.f` - - - - - - - -.. c:function:: set_generators_bitmasks_as_holes_and_particles - - .. code:: text - - subroutine set_generators_bitmasks_as_holes_and_particles - - File: :file:`set_as_holes_and_particles.irp.f` - - - - - - - -.. c:function:: u0_h_dyall_u0 - - .. code:: text - - subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) - - File: :file:`excitations_cas.irp.f` - - - - - - - -.. c:function:: u0_h_dyall_u0_no_exchange - - .. code:: text - - subroutine u0_H_dyall_u0_no_exchange(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) - - File: :file:`excitations_cas.irp.f` - - - - diff --git a/docs/source/modules/nuclei.rst b/docs/source/modules/nuclei.rst index 785b5e99..7f6a89ff 100644 --- a/docs/source/modules/nuclei.rst +++ b/docs/source/modules/nuclei.rst @@ -5,7 +5,7 @@ .. default-role:: option ====== -Nuclei +nuclei ====== This module contains data relative to the nuclei (coordinates, charge, diff --git a/docs/source/modules/perturbation.rst b/docs/source/modules/perturbation.rst index 3226f126..09bcc0e8 100644 --- a/docs/source/modules/perturbation.rst +++ b/docs/source/modules/perturbation.rst @@ -5,7 +5,7 @@ .. default-role:: option ============ -Perturbation +perturbation ============ diff --git a/docs/source/modules/pseudo.rst b/docs/source/modules/pseudo.rst index 0b86d2fa..b9ab7433 100644 --- a/docs/source/modules/pseudo.rst +++ b/docs/source/modules/pseudo.rst @@ -5,7 +5,7 @@ .. default-role:: option ====== -Pseudo +pseudo ====== This module defines the |EZFIO| parameters of the effective core potentials. diff --git a/docs/source/modules/psiref_cas.rst b/docs/source/modules/psiref_cas.rst index 9939cf82..cf1c5c64 100644 --- a/docs/source/modules/psiref_cas.rst +++ b/docs/source/modules/psiref_cas.rst @@ -5,7 +5,7 @@ .. default-role:: option ========== -Psiref_CAS +psiref_cas ========== Reference wave function is defined as a |CAS| wave function. diff --git a/docs/source/modules/psiref_utils.rst b/docs/source/modules/psiref_utils.rst index 4c37ff73..62c778f0 100644 --- a/docs/source/modules/psiref_utils.rst +++ b/docs/source/modules/psiref_utils.rst @@ -5,7 +5,7 @@ .. default-role:: option ============ -Psiref_Utils +psiref_utils ============ diff --git a/docs/source/modules/selectors_cassd.rst b/docs/source/modules/selectors_cassd.rst index 894333d6..d6c2b8ff 100644 --- a/docs/source/modules/selectors_cassd.rst +++ b/docs/source/modules/selectors_cassd.rst @@ -5,7 +5,7 @@ .. default-role:: option =============== -Selectors_CASSD +selectors_cassd =============== Selectors for |CAS-SD| calculations. The selectors are defined as first the diff --git a/docs/source/modules/selectors_full.rst b/docs/source/modules/selectors_full.rst index b28cb9a9..9edb70b9 100644 --- a/docs/source/modules/selectors_full.rst +++ b/docs/source/modules/selectors_full.rst @@ -5,7 +5,7 @@ .. default-role:: option ============== -Selectors_full +selectors_full ============== All the determinants are possible selectors. Only the largest contributions are kept, where diff --git a/docs/source/modules/selectors_utils.rst b/docs/source/modules/selectors_utils.rst index 1d0bd3e9..c183641c 100644 --- a/docs/source/modules/selectors_utils.rst +++ b/docs/source/modules/selectors_utils.rst @@ -5,7 +5,7 @@ .. default-role:: option =============== -Selectors_Utils +selectors_utils =============== Helper functions for selectors. diff --git a/docs/source/modules/single_ref_method.rst b/docs/source/modules/single_ref_method.rst index 27a266a7..ae80a401 100644 --- a/docs/source/modules/single_ref_method.rst +++ b/docs/source/modules/single_ref_method.rst @@ -4,9 +4,9 @@ .. default-role:: option -=============== -SingleDetMethod -=============== +================= +single_ref_method +================= Include this module for single reference methods. Using this module, the only generator determinant is the Hartree-Fock determinant. diff --git a/docs/source/modules/slave.rst b/docs/source/modules/slave.rst index 1dcf1c47..74b75541 100644 --- a/docs/source/modules/slave.rst +++ b/docs/source/modules/slave.rst @@ -5,7 +5,7 @@ .. default-role:: option ===== -Slave +slave ===== Slave processes for distributed parallelism. diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst index e5eb0415..d9eb8f11 100644 --- a/docs/source/modules/tools.rst +++ b/docs/source/modules/tools.rst @@ -5,7 +5,7 @@ .. default-role:: option ===== -Tools +tools ===== Useful tools are grouped in this module. diff --git a/docs/source/modules/utils.rst b/docs/source/modules/utils.rst index bfe09ff5..448851ac 100644 --- a/docs/source/modules/utils.rst +++ b/docs/source/modules/utils.rst @@ -5,7 +5,7 @@ .. default-role:: option ===== -Utils +utils ===== Contains general purpose utilities (sorting, maps, etc). diff --git a/docs/source/modules/zmq.rst b/docs/source/modules/zmq.rst index cc86c378..e5af0f0c 100644 --- a/docs/source/modules/zmq.rst +++ b/docs/source/modules/zmq.rst @@ -5,7 +5,7 @@ .. default-role:: option === -ZMQ +zmq === Definition of |ZeroMQ| sockets and messages.