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![Anthony Scemama](/assets/img/avatar_default.png)
* 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
78 lines
1.7 KiB
Python
Executable File
78 lines
1.7 KiB
Python
Executable File
#!/usr/bin/env python2
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"""
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Automatically finds n, the number of core electrons. Calls qp_set_mo_class
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setting all MOs as Active, except the n/2 first ones which are set as Core.
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If pseudo-potentials are used, all the MOs are set as Active.
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For elements on the right of the periodic table, qp_set_frozen_core will work
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as expected. But for elements on the left, a small core will be chosen. For
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example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
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zero.
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Usage:
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qp_set_frozen_core [-q|--query] EZFIO_DIR
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Options:
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-q --query Prints in the standard output the number of frozen MOs
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"""
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import os
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import sys
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import os.path
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try:
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import qp_path
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except ImportError:
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print "source .quantum_package.rc"
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raise
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from docopt import docopt
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from ezfio import ezfio
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def main(arguments):
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"""Main function"""
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filename = arguments["EZFIO_DIR"]
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ezfio.set_filename(filename)
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n_frozen = 0
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try:
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do_pseudo = ezfio.pseudo_do_pseudo
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except:
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do_pseudo = False
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if not do_pseudo:
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for charge in ezfio.nuclei_nucl_charge:
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if charge < 5:
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pass
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elif charge < 13:
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n_frozen += 1
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elif charge < 31:
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n_frozen += 5
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else:
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n_frozen += 9
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mo_num = ezfio.mo_basis_mo_num
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if arguments["--query"]:
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print n_frozen
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sys.exit(0)
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if n_frozen == 0:
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os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
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(mo_num, sys.argv[1]))
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else:
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os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
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(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
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if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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main(ARGUMENTS)
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