mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 12:43:48 +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
95 lines
1.3 KiB
ReStructuredText
95 lines
1.3 KiB
ReStructuredText
.. _module_pseudo:
|
|
|
|
.. program:: pseudo
|
|
|
|
.. default-role:: option
|
|
|
|
======
|
|
pseudo
|
|
======
|
|
|
|
This module defines the |EZFIO| parameters of the effective core potentials.
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: nucl_charge_remove
|
|
|
|
Nuclear charges removed per atom
|
|
|
|
|
|
.. option:: pseudo_klocmax
|
|
|
|
Maximum value of k for the local component
|
|
|
|
|
|
.. option:: pseudo_n_k
|
|
|
|
Number of gaussians in the local component
|
|
|
|
|
|
.. option:: pseudo_v_k
|
|
|
|
Coefficients in the local component
|
|
|
|
|
|
.. option:: pseudo_dz_k
|
|
|
|
Exponents in the local component
|
|
|
|
|
|
.. option:: pseudo_lmax
|
|
|
|
Maximum angular momentum
|
|
|
|
|
|
.. option:: pseudo_kmax
|
|
|
|
Maximum number of functions in the non-local component
|
|
|
|
|
|
.. option:: pseudo_n_kl
|
|
|
|
Number of functions in the non-local component
|
|
|
|
|
|
.. option:: pseudo_v_kl
|
|
|
|
Coefficients in the non-local component
|
|
|
|
|
|
.. option:: pseudo_dz_kl
|
|
|
|
Exponents in the non-local component
|
|
|
|
|
|
.. option:: do_pseudo
|
|
|
|
If `True`, pseudo-potentials are used.
|
|
|
|
Default: False
|
|
|
|
.. option:: pseudo_grid_size
|
|
|
|
Nb of points of the grid for the QMC interfaces
|
|
|
|
Default: 1000
|
|
|
|
.. option:: pseudo_grid_rmax
|
|
|
|
R_max of the QMC grid
|
|
|
|
Default: 10.0
|
|
|
|
.. option:: ao_pseudo_grid
|
|
|
|
Grid for the QMC interface
|
|
|
|
|
|
.. option:: mo_pseudo_grid
|
|
|
|
Grid for the QMC interface
|
|
|