mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +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
54 lines
1.4 KiB
ReStructuredText
54 lines
1.4 KiB
ReStructuredText
.. _module_aux_quantities:
|
|
|
|
.. program:: aux_quantities
|
|
|
|
.. default-role:: option
|
|
|
|
==============
|
|
aux_quantities
|
|
==============
|
|
|
|
|
|
This module contains some global variables (such as densities and energies)
|
|
which are stored in the |EZFIO| directory in a different place than determinants.
|
|
This is used in practice to store density matrices which can be obtained from
|
|
any method, as long as they are stored in the same |MO| basis which is used for
|
|
the calculations. In |RSDFT| calculations, this can be done to perform damping
|
|
on the density in order to speed up the convergence.
|
|
|
|
The main providers of that module are:
|
|
|
|
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
|
are the one-body alpha and beta densities which are necessary read from the
|
|
|EZFIO| directory.
|
|
|
|
|
|
Thanks to these providers you can use any density matrix that does not
|
|
necessarily corresponds to that of the current wave function.
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: data_energy_var
|
|
|
|
Variational energy computed with the wave function
|
|
|
|
|
|
.. option:: data_energy_proj
|
|
|
|
Projected energy computed with the wave function
|
|
|
|
|
|
.. option:: data_one_e_dm_alpha_mo
|
|
|
|
Alpha one body density matrix on the |MO| basis computed with the wave function
|
|
|
|
|
|
.. option:: data_one_e_dm_beta_mo
|
|
|
|
Beta one body density matrix on the |MO| basis computed with the wave function
|
|
|