mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 03:15:34 +02:00
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
135 lines
2.1 KiB
ReStructuredText
135 lines
2.1 KiB
ReStructuredText
.. _module_tools:
|
|
|
|
.. program:: tools
|
|
|
|
.. default-role:: option
|
|
|
|
=====
|
|
tools
|
|
=====
|
|
|
|
Useful tools are grouped in this module.
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`diagonalize_h`
|
|
* :ref:`fcidump`
|
|
* :ref:`four_idx_transform`
|
|
* :ref:`molden`
|
|
* :ref:`print_ci_vectors`
|
|
* :ref:`print_e_conv`
|
|
* :ref:`print_wf`
|
|
* :ref:`save_natorb`
|
|
* :ref:`save_one_e_dm`
|
|
* :ref:`save_ortho_mos`
|
|
* :ref:`write_integrals_erf`
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: routine:
|
|
|
|
|
|
File : :file:`write_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`diagonalize_h`
|
|
* :c:func:`print_ci_vectors`
|
|
* :c:func:`print_wf`
|
|
* :c:func:`write_integrals_erf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_erf_two_e_integrals_ao`
|
|
* :c:func:`save_erf_two_e_integrals_mo`
|
|
|
|
|
|
.. c:function:: routine_e_conv:
|
|
|
|
|
|
File : :file:`print_e_conv.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine_e_conv
|
|
|
|
|
|
routine called by :c:func:`print_e_conv`
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
* :c:data:`ezfio_filename`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`print_e_conv`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_get_iterations_energy_iterations`
|
|
* :c:func:`ezfio_get_iterations_n_det_iterations`
|
|
* :c:func:`ezfio_get_iterations_n_iter`
|
|
* :c:func:`ezfio_get_iterations_pt2_iterations`
|
|
|
|
|
|
.. c:function:: routine_save_one_e_dm:
|
|
|
|
|
|
File : :file:`save_one_e_dm.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine routine_save_one_e_dm
|
|
|
|
|
|
routine called by :c:func:`save_one_e_dm`
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`one_e_dm_mo_alpha`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_one_e_dm`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
|
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
|
|