mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
8b22e38c9c
* 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
294 lines
5.5 KiB
ReStructuredText
294 lines
5.5 KiB
ReStructuredText
.. _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`
|
|
|