mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +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
113 lines
1.8 KiB
ReStructuredText
113 lines
1.8 KiB
ReStructuredText
.. _module_electrons:
|
|
|
|
.. program:: electrons
|
|
|
|
.. default-role:: option
|
|
|
|
=========
|
|
electrons
|
|
=========
|
|
|
|
Describes the electrons. For the moment, only the number of alpha
|
|
and beta electrons are provided by this module.
|
|
|
|
|
|
Assumptions
|
|
===========
|
|
|
|
* `elec_num` >= 0
|
|
* `elec_alpha_num` >= 0
|
|
* `elec_beta_num` >= 0
|
|
* `elec_alpha_num` >= `elec_beta_num`
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: elec_alpha_num
|
|
|
|
Numbers of electrons alpha ("up")
|
|
|
|
|
|
.. option:: elec_beta_num
|
|
|
|
Numbers of electrons beta ("down")
|
|
|
|
|
|
.. option:: elec_num
|
|
|
|
Numbers total of electrons (alpha + beta)
|
|
|
|
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: elec_num
|
|
|
|
|
|
File : :file:`electrons/electrons.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: elec_num
|
|
integer, allocatable :: elec_num_tab (2)
|
|
|
|
|
|
Numbers of alpha ("up") , beta ("down") and total electrons
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_selectors_diag_h_mat`
|
|
|
|
|
|
.. c:var:: elec_num_tab
|
|
|
|
|
|
File : :file:`electrons/electrons.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: elec_num
|
|
integer, allocatable :: elec_num_tab (2)
|
|
|
|
|
|
Numbers of alpha ("up") , beta ("down") and total electrons
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`diagonal_h_matrix_on_psi_det`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_selectors_diag_h_mat`
|
|
|