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qp2/docs/source/modules/generators_full.rst

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Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
2019-03-07 16:29:06 +01:00
.. _module_generators_full:
.. program:: generators_full
.. default-role:: option
===============
generators_full
===============
Module defining the generator determinants as all the determinants of the
variational space.
This module is intended to be included in the :file:`NEED` file to define
a full set of generators.
Providers
---------
.. c:var:: degree_max_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: degree_max_generators
Max degree of excitation (respect to HF) of the generators
Needs:
.. hlist::
:columns: 3
* :c:data:`hf_bitmask`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`psi_det_generators`
.. c:var:: n_det_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: n_det_generators
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`output_wall_time_0`
* :c:data:`psi_det_sorted`
* :c:data:`threshold_generators`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
* :c:data:`global_selection_buffer`
* :c:data:`n_det_selectors`
* :c:data:`pt2_f`
* :c:data:`pt2_j`
* :c:data:`pt2_n_tasks`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
* :c:data:`pt2_w`
.. c:var:: psi_coef_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
.. c:var:: psi_coef_sorted_gen
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
.. c:var:: psi_det_sorted_gen
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_sorted_gen_order
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: select_max
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
double precision, allocatable :: select_max (size_select_max)
Memo to skip useless selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`size_select_max`
.. c:var:: size_select_max
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: size_select_max
Size of the select_max array
Needed by:
.. hlist::
:columns: 3
* :c:data:`select_max`