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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
117 lines
2.6 KiB
ReStructuredText
117 lines
2.6 KiB
ReStructuredText
.. _module_dft_keywords:
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.. program:: dft_keywords
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.. default-role:: option
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============
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dft_keywords
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============
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This module contains the main keywords related to a DFT calculation or RS-DFT calculation.
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These keywords are related to the following programs of the |QP| core modules:
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* :ref:`ks_scf` : Kohn-Sham |DFT|
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* :ref:`rs_ks_scf` : Range separated Hybrids |DFT|
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Modifying the exchange/correlation functionals
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----------------------------------------------
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To modify the exchange/correlation functionals, see the following keywords:
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* :option:`dft_keywords exchange_functional`: type of exchange functionals
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* :option:`dft_keywords correlation_functional`: type of correlation functionals
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Each of these keywords can have the following value:
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* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
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* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
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Modifying the amount of |HF| exchange
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-------------------------------------
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* :option:`dft_keywords HF_exchange` : only relevent for the :ref:`ks_scf` program
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Other related keywords not defined in :ref:`module_dft_keywords`
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----------------------------------------------------------------
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The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
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The keyword for the **type of density used in RS-DFT** calculation with a **multi-configurational wave function** is the :option:`density_for_dft density_for_dft` keyword.
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EZFIO parameters
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----------------
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.. option:: exchange_functional
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name of the exchange functional
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Default: short_range_LDA
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.. option:: correlation_functional
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name of the correlation functional
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Default: short_range_LDA
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.. option:: HF_exchange
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Percentage of HF exchange in the DFT model
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Default: 0.
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Providers
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---------
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.. c:var:: dft_type
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File : :file:`dft_keywords/keywords.irp.f`
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.. code:: fortran
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character*(32) :: dft_type
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defines the type of DFT applied: LDA, GGA etc ...
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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.. c:var:: same_xc_func
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File : :file:`dft_keywords/keywords.irp.f`
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.. code:: fortran
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logical :: same_xc_func
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true if the exchange and correlation functionals are the same
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_potential_alpha_xc`
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