LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity
qp2/docs/source/modules/selectors_full.rst

153 lines
3.0 KiB
ReStructuredText
Raw Normal View History

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_selectors_full:
.. program:: selectors_full
.. default-role:: option
==============
selectors_full
==============
All the determinants are possible selectors. Only the largest contributions are kept, where
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
threshold_selectors` flag.
Providers
---------
.. c:var:: n_det_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer :: n_det_selectors
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`output_wall_time_0`
* :c:data:`psi_det_sorted`
* :c:data:`threshold_selectors`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: psi_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
Determinants on which we apply <i|H|psi> for perturbation.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_sorted`
* :c:data:`psi_selectors_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: psi_selectors_coef
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
Determinants on which we apply <i|H|psi> for perturbation.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_sorted`
* :c:data:`psi_selectors_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: threshold_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
double precision :: threshold_selectors
Thresholds on selectors (fraction of the square of the norm)
Needs:
.. hlist::
:columns: 3
* :c:data:`threshold_generators`
Needed by:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`