mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +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
422 lines
8.3 KiB
ReStructuredText
422 lines
8.3 KiB
ReStructuredText
.. _module_hartree_fock:
|
|
|
|
.. program:: hartree_fock
|
|
|
|
.. default-role:: option
|
|
|
|
============
|
|
hartree_fock
|
|
============
|
|
|
|
|
|
Quick description
|
|
-----------------
|
|
|
|
The :ref:`scf` program performs *Restricted* Hartree-Fock
|
|
calculations (the spatial part of the |MOs| is common for alpha and beta
|
|
spinorbitals).
|
|
|
|
.. seealso::
|
|
To see the keywords/options associated to the |SCF| algorithm itself,
|
|
see the documentation of the :ref:`module_scf_utils` module.
|
|
|
|
|
|
More advanced description
|
|
-------------------------
|
|
|
|
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
|
:ref:`module_scf_utils` module.
|
|
|
|
The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
|
|
|
|
|
|
.. seealso::
|
|
For a more detailed description of the |SCF| structure,
|
|
see the documentation of the :ref:`module_scf_utils` module.
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: energy
|
|
|
|
Energy HF
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`scf`
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: ao_two_e_integral_alpha
|
|
|
|
|
|
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
|
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
|
|
|
|
|
Alpha and Beta Fock matrices in AO basis set
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_integrals_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`do_direct_integrals`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nucl_coord`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`hf_energy`
|
|
|
|
|
|
.. c:var:: ao_two_e_integral_beta
|
|
|
|
|
|
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
|
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
|
|
|
|
|
Alpha and Beta Fock matrices in AO basis set
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_integrals_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`do_direct_integrals`
|
|
* :c:data:`n_pt_max_integrals`
|
|
* :c:data:`nucl_coord`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`hf_energy`
|
|
|
|
|
|
.. c:var:: extra_e_contrib_density
|
|
|
|
|
|
File : :file:`hartree_fock/hf_energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: extra_e_contrib_density
|
|
|
|
|
|
Extra contribution to the SCF energy coming from the density.
|
|
|
|
For a Hartree-Fock calculation: extra_e_contrib_density = 0
|
|
|
|
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`scf_energy`
|
|
|
|
|
|
.. c:var:: fock_matrix_ao_alpha
|
|
|
|
|
|
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
|
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
|
|
|
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`fock_matrix_mo_alpha`
|
|
* :c:data:`fock_matrix_mo_beta`
|
|
* :c:data:`scf_energy`
|
|
|
|
|
|
.. c:var:: fock_matrix_ao_beta
|
|
|
|
|
|
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
|
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
|
|
|
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`fock_matrix_mo_alpha`
|
|
* :c:data:`fock_matrix_mo_beta`
|
|
* :c:data:`scf_energy`
|
|
|
|
|
|
.. c:var:: hf_energy
|
|
|
|
|
|
File : :file:`hartree_fock/hf_energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`nuclear_repulsion`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
|
|
|
|
.. c:var:: hf_one_electron_energy
|
|
|
|
|
|
File : :file:`hartree_fock/hf_energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`nuclear_repulsion`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
|
|
|
|
.. c:var:: hf_two_electron_energy
|
|
|
|
|
|
File : :file:`hartree_fock/hf_energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: hf_energy
|
|
double precision :: hf_two_electron_energy
|
|
double precision :: hf_one_electron_energy
|
|
|
|
|
|
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`nuclear_repulsion`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: create_guess:
|
|
|
|
|
|
File : :file:`hartree_fock/scf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine create_guess
|
|
|
|
|
|
Create a MO guess if no MOs are present in the EZFIO directory
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_guess_type`
|
|
* :c:data:`mo_one_e_integrals`
|
|
* :c:data:`ao_ortho_lowdin_coef`
|
|
* :c:data:`mo_label`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`scf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_has_mo_basis_mo_coef`
|
|
* :c:func:`huckel_guess`
|
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|
|
|
|
|
|
.. c:function:: run:
|
|
|
|
|
|
File : :file:`hartree_fock/scf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run
|
|
|
|
|
|
Run SCF calculation
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`scf_energy`
|
|
* :c:data:`mo_label`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`pt2`
|
|
* :c:func:`scf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_hartree_fock_energy`
|
|
* :c:func:`roothaan_hall_scf`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`mo_coef`
|
|
|