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README + configure
This commit is contained in:
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configure
vendored
6
configure
vendored
@ -374,6 +374,12 @@ echo " \ (oo)\_______ "
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echo " (__)\ )\/\. "
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echo " (__)\ )\/\. "
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echo " ||----w | "
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echo " ||----w | "
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echo " || || "
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echo " || || "
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echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
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echo ""
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echo "Now:"
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echo ""
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echo " source $QP_ROOT/quantum_package.rc"
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echo ""
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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========
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========
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AO_Basis
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ao_basis
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========
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========
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This module describes the atomic orbitals basis set.
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This module describes the atomic orbitals basis set.
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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==================
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==================
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AO_one_e_integrals
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ao_one_e_integrals
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==================
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==================
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All the one-electron integrals in the |AO| basis are here.
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All the one-electron integrals in the |AO| basis are here.
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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==============
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==============
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Bitmask Module
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bitmask module
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==============
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==============
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The central part of this module is the :file:`bitmasks_module.f90` file. It contains
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The central part of this module is the :file:`bitmasks_module.f90` file. It contains
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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===
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===
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CIS
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cis
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===
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===
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This module contains a CIS program, built by setting the following rules:
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This module contains a CIS program, built by setting the following rules:
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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====
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====
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CISD
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cisd
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====
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====
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This module contains a CISD program, built by setting the following rules:
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This module contains a CISD program, built by setting the following rules:
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@ -1,71 +0,0 @@
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.. _data_energy_and_density:
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.. program:: data_energy_and_density
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.. default-role:: option
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============
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Data energy and density
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============
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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.
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EZFIO parameters
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----------------
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.. option:: data_energy_var
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Variational energy computed with the wave function
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.. option:: data_energy_proj
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Projected energy computed with the wave function
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.. option:: data_one_body_alpha_dm_mo
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Alpha one body density matrix on the MO basis computed with the wave function
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.. option:: data_one_body_beta_dm_mo
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Beta one body density matrix on the MO basis computed with the wave function
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Subroutines / functions
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-----------------------
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.. c:function:: routine
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.. code:: text
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subroutine routine
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File: :file:`save_one_body_dm.irp.f`
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.. c:function:: save_one_body_dm
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.. code:: text
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subroutine save_one_body_dm
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File: :file:`save_one_body_dm.irp.f`
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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.
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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.
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This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
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@ -4,9 +4,9 @@
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.. default-role:: option
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.. default-role:: option
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==============
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========
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Davidson_Utils
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davidson
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==============
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========
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Abstract module for Davidson's diagonalization.
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Abstract module for Davidson's diagonalization.
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It contains everything required for the Davidson algorithm, dressed or not. If
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It contains everything required for the Davidson algorithm, dressed or not. If
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@ -4,9 +4,9 @@
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.. default-role:: option
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.. default-role:: option
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===============
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================
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DavidsonDressed
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davidson_dressed
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===============
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================
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Davidson with single-column dressing.
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Davidson with single-column dressing.
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@ -4,9 +4,9 @@
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.. default-role:: option
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.. default-role:: option
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=================
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==================
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DavidsonUndressed
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davidson_undressed
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=================
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==================
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Module for main files Davidson's algorithm with no dressing.
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Module for main files Davidson's algorithm with no dressing.
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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============
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============
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Determinants
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determinants
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============
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============
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Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.
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Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.
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@ -1,19 +0,0 @@
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.. _dft_utils_one_body:
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.. program:: dft_utils_one_body
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.. default-role:: option
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===========
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RSDFT_Utils
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===========
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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@ -8,8 +8,8 @@
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dress_zmq
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dress_zmq
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=========
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=========
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Module to facilitate the construction of modules using dressed Hamiltonians, parallelized
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Module to facilitate the construction of modules using dressed
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with |ZeroMQ|.
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Hamiltonians, parallelized with |ZeroMQ|.
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@ -5,11 +5,11 @@
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.. default-role:: option
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.. default-role:: option
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=========
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=========
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Electrons
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electrons
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=========
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=========
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Describes the electrons. For the moment, only the number of alpha and beta electrons
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Describes the electrons. For the moment, only the number of alpha
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are provided by this module.
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and beta electrons are provided by this module.
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Assumptions
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Assumptions
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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===========
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===========
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Ezfio_files
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ezfio_files
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===========
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===========
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This modules essentially contains the name of the |EZFIO| directory in the
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This modules essentially contains the name of the |EZFIO| directory in the
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.. default-role:: option
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.. default-role:: option
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===
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===
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FCI
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fci
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===
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===
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Selected Full Configuration Interaction.
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Selected Full Configuration Interaction.
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.. default-role:: option
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.. default-role:: option
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==============
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==============
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Generators_CAS
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generators_cas
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==============
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==============
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Module defining the generator determinants as those belonging to a |CAS|.
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Module defining the generator determinants as those belonging to a |CAS|.
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@ -5,7 +5,7 @@
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.. default-role:: option
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.. default-role:: option
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===============
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===============
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Generators_full
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generators_full
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===============
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===============
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Module defining the generator determinants as all the determinants of the
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Module defining the generator determinants as all the determinants of the
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.. default-role:: option
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.. default-role:: option
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============
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============
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Hartree-Fock
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hartree_fock
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============
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============
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.. default-role:: option
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.. default-role:: option
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=============
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==========
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IterativeSave
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iterations
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=============
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==========
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Module which saves the computed energies for an extrapolation to the |FCI| limit.
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Module which saves the computed energies for an extrapolation to
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the |FCI| limit.
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.. default-role:: option
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.. default-role:: option
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============
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=========
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Kohn-Sham
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kohn_sham
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============
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=========
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The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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.. default-role:: option
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.. default-role:: option
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=========================
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============
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Range-separated Kohn-Sham
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kohn_sham_rs
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=========================
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============
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The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
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.. default-role:: option
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.. default-role:: option
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========
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========
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MO_Basis
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mo_basis
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========
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========
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Molecular orbitals are expressed as
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Molecular orbitals are expressed as
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.. default-role:: option
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.. default-role:: option
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=======
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========
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MOGuess
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mo_guess
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=======
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========
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Guess for |MOs|.
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Guess for |MOs|.
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.. default-role:: option
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.. default-role:: option
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================
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==================
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Integrals_Bielec
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mo_two_e_integrals
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================
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==================
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Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
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Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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As they have 4 indices and many are zero, they are stored in a map, as defined
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.. default-role:: option
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.. default-role:: option
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===
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===
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MPI
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mpi
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===
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===
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Contains all the functions and providers for parallelization with |MPI|.
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Contains all the functions and providers for parallelization with |MPI|.
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@ -1,357 +0,0 @@
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.. _mrcc:
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.. program:: mrcc
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.. default-role:: option
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====
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MRCC
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====
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Multi-Reference Coupled Cluster module:
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#. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
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Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
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#. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
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Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
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Using this module requires to have a selected |CAS-SD| wave function.
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EZFIO parameters
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----------------
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.. option:: lambda_type
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Type of amplitudes used. 0 is defined in ref 2, 1 is defined in ref 1.
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Default: 0
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.. option:: energy
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|MRCC| energy
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.. option:: energy_pt2
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Selected |MRCC| energy, with |PT2| contribution to estimate the complete |MRCC| energy
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.. option:: perturbative_triples
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If `True`, compute the perturbative contribution of the Triples
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Default: true
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Providers
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---------
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.. c:var:: dia_hla_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: dia_sla_
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.. code:: text
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double precision, allocatable :: hij_cache_ (N_det,Nproc)
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double precision, allocatable :: sij_cache_ (N_det,Nproc)
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double precision, allocatable :: dia_hla_ (N_states,N_det,Nproc)
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double precision, allocatable :: dia_sla_ (N_states,N_det,Nproc)
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integer(bit_kind), allocatable :: sorted_mini (N_int,2,N_det,Nproc)
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integer, allocatable :: excs_ (0:2,2,2,N_det,Nproc)
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integer, allocatable :: idx_buf (N_det,Nproc)
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double precision, allocatable :: phases_ (N_det,Nproc)
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File: :file:`mrcc_routines.irp.f`
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temporay arrays for dress_with_alpha_buffer. Avoids reallocation.
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.. c:var:: excs_
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|
||||||
.. 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.
|
|
||||||
|
|
||||||
|
|
@ -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/<Psi_0|H|D_m> 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/<Psi_0|H|D_m> 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/<Psi_0|H|D_m> 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`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
File diff suppressed because it is too large
Load Diff
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
======
|
======
|
||||||
Nuclei
|
nuclei
|
||||||
======
|
======
|
||||||
|
|
||||||
This module contains data relative to the nuclei (coordinates, charge,
|
This module contains data relative to the nuclei (coordinates, charge,
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
============
|
============
|
||||||
Perturbation
|
perturbation
|
||||||
============
|
============
|
||||||
|
|
||||||
|
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
======
|
======
|
||||||
Pseudo
|
pseudo
|
||||||
======
|
======
|
||||||
|
|
||||||
This module defines the |EZFIO| parameters of the effective core potentials.
|
This module defines the |EZFIO| parameters of the effective core potentials.
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
==========
|
==========
|
||||||
Psiref_CAS
|
psiref_cas
|
||||||
==========
|
==========
|
||||||
|
|
||||||
Reference wave function is defined as a |CAS| wave function.
|
Reference wave function is defined as a |CAS| wave function.
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
============
|
============
|
||||||
Psiref_Utils
|
psiref_utils
|
||||||
============
|
============
|
||||||
|
|
||||||
|
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
===============
|
===============
|
||||||
Selectors_CASSD
|
selectors_cassd
|
||||||
===============
|
===============
|
||||||
|
|
||||||
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
==============
|
==============
|
||||||
Selectors_full
|
selectors_full
|
||||||
==============
|
==============
|
||||||
|
|
||||||
All the determinants are possible selectors. Only the largest contributions are kept, where
|
All the determinants are possible selectors. Only the largest contributions are kept, where
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
===============
|
===============
|
||||||
Selectors_Utils
|
selectors_utils
|
||||||
===============
|
===============
|
||||||
|
|
||||||
Helper functions for selectors.
|
Helper functions for selectors.
|
||||||
|
@ -4,9 +4,9 @@
|
|||||||
|
|
||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
===============
|
=================
|
||||||
SingleDetMethod
|
single_ref_method
|
||||||
===============
|
=================
|
||||||
|
|
||||||
Include this module for single reference methods.
|
Include this module for single reference methods.
|
||||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
=====
|
=====
|
||||||
Slave
|
slave
|
||||||
=====
|
=====
|
||||||
|
|
||||||
Slave processes for distributed parallelism.
|
Slave processes for distributed parallelism.
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
=====
|
=====
|
||||||
Tools
|
tools
|
||||||
=====
|
=====
|
||||||
|
|
||||||
Useful tools are grouped in this module.
|
Useful tools are grouped in this module.
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
=====
|
=====
|
||||||
Utils
|
utils
|
||||||
=====
|
=====
|
||||||
|
|
||||||
Contains general purpose utilities (sorting, maps, etc).
|
Contains general purpose utilities (sorting, maps, etc).
|
||||||
|
@ -5,7 +5,7 @@
|
|||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
||||||
===
|
===
|
||||||
ZMQ
|
zmq
|
||||||
===
|
===
|
||||||
|
|
||||||
Definition of |ZeroMQ| sockets and messages.
|
Definition of |ZeroMQ| sockets and messages.
|
||||||
|
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Reference in New Issue
Block a user