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* 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:
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.. program:: electrons
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.. default-role:: option
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=========
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electrons
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=========
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Describes the electrons. For the moment, only the number of alpha
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and beta electrons are provided by this module.
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Assumptions
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===========
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* `elec_num` >= 0
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* `elec_alpha_num` >= 0
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* `elec_beta_num` >= 0
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* `elec_alpha_num` >= `elec_beta_num`
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EZFIO parameters
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----------------
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.. option:: elec_alpha_num
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Numbers of electrons alpha ("up")
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.. option:: elec_beta_num
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Numbers of electrons beta ("down")
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.. option:: elec_num
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Numbers total of electrons (alpha + beta)
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Default: = electrons.elec_alpha_num + electrons.elec_beta_num
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Providers
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---------
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.. c:var:: elec_num
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File : :file:`electrons/electrons.irp.f`
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.. code:: fortran
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integer :: elec_num
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integer, allocatable :: elec_num_tab (2)
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Numbers of alpha ("up") , beta ("down") and total electrons
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`ezfio_filename`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`psi_det_hii`
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* :c:data:`psi_selectors_diag_h_mat`
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.. c:var:: elec_num_tab
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File : :file:`electrons/electrons.irp.f`
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.. code:: fortran
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integer :: elec_num
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integer, allocatable :: elec_num_tab (2)
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Numbers of alpha ("up") , beta ("down") and total electrons
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`ezfio_filename`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`psi_det_hii`
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* :c:data:`psi_selectors_diag_h_mat`
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