mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +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
796 lines
16 KiB
ReStructuredText
796 lines
16 KiB
ReStructuredText
.. _module_scf_utils:
|
|
|
|
.. program:: scf_utils
|
|
|
|
.. default-role:: option
|
|
|
|
=========
|
|
scf_utils
|
|
=========
|
|
|
|
|
|
|
|
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
|
|
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
|
|
|
|
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
|
|
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
|
|
|
|
All SCF programs perform the following actions:
|
|
|
|
|
|
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
|
|
|
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
|
will read them as initial guess. Otherwise, it will create a guess.
|
|
#. Perform the |SCF| iterations based on the definition of the Fock matrix
|
|
|
|
|
|
The main keywords/options are:
|
|
|
|
* :option:`scf_utils thresh_scf`
|
|
* :option:`scf_utils level_shift`
|
|
|
|
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
|
crashes for any unexpected reason, the calculation can be restarted by running again
|
|
the |SCF| with the same |EZFIO| database.
|
|
|
|
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
|
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
|
|
|
To start a calculation from scratch, the simplest way is to remove the
|
|
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
|
|
|
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
|
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: max_dim_diis
|
|
|
|
Maximum size of the DIIS extrapolation procedure
|
|
|
|
Default: 15
|
|
|
|
.. option:: threshold_diis
|
|
|
|
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
|
|
|
|
Default: 0.
|
|
|
|
.. option:: thresh_scf
|
|
|
|
Threshold on the convergence of the Hartree Fock energy.
|
|
|
|
Default: 1.e-10
|
|
|
|
.. option:: n_it_scf_max
|
|
|
|
Maximum number of SCF iterations
|
|
|
|
Default: 500
|
|
|
|
.. option:: level_shift
|
|
|
|
Energy shift on the virtual MOs to improve SCF convergence
|
|
|
|
Default: 0.
|
|
|
|
.. option:: scf_algorithm
|
|
|
|
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
|
|
|
|
Default: DIIS
|
|
|
|
.. option:: mo_guess_type
|
|
|
|
Initial MO guess. Can be [ Huckel | HCore ]
|
|
|
|
Default: Huckel
|
|
|
|
.. option:: energy
|
|
|
|
Calculated HF energy
|
|
|
|
|
|
.. option:: frozen_orb_scf
|
|
|
|
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
|
|
|
Default: False
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: eigenvalues_fock_matrix_ao
|
|
|
|
|
|
File : :file:`scf_utils/diis.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
|
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
|
|
|
|
|
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`s_half_inv`
|
|
|
|
|
|
|
|
.. c:var:: eigenvectors_fock_matrix_ao
|
|
|
|
|
|
File : :file:`scf_utils/diis.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
|
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
|
|
|
|
|
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`s_half_inv`
|
|
|
|
|
|
|
|
.. c:var:: eigenvectors_fock_matrix_mo
|
|
|
|
|
|
File : :file:`scf_utils/diagonalize_fock.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
|
|
|
|
|
|
Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`frozen_orb_scf`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:function:: extrapolate_fock_matrix:
|
|
|
|
|
|
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine extrapolate_Fock_matrix( &
|
|
error_matrix_DIIS,Fock_matrix_DIIS, &
|
|
Fock_matrix_AO_,size_Fock_matrix_AO, &
|
|
iteration_SCF,dim_DIIS &
|
|
)
|
|
|
|
|
|
Compute the extrapolated Fock matrix using the DIIS procedure
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`max_dim_diis`
|
|
* :c:data:`ao_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`roothaan_hall_scf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dgemm`
|
|
* :c:func:`dsysvx`
|
|
|
|
|
|
.. c:var:: fock_matrix_ao
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
|
|
|
|
|
|
Fock matrix in AO basis set
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`frozen_orb_scf`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`s_mo_coef`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`eigenvalues_fock_matrix_ao`
|
|
* :c:data:`fps_spf_matrix_ao`
|
|
|
|
|
|
.. c:var:: fock_matrix_diag_mo
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
|
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
|
|
|
|
|
Fock matrix on the MO basis.
|
|
For open shells, the ROHF Fock Matrix is ::
|
|
|
|
| F-K | F + K/2 | F |
|
|
|---------------------------------|
|
|
| F + K/2 | F | F - K/2 |
|
|
|---------------------------------|
|
|
| F | F - K/2 | F + K |
|
|
|
|
|
|
F = 1/2 (Fa + Fb)
|
|
|
|
K = Fb - Fa
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`fock_matrix_mo_alpha`
|
|
* :c:data:`fock_matrix_mo_beta`
|
|
* :c:data:`frozen_orb_scf`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_ao`
|
|
|
|
|
|
.. c:var:: fock_matrix_mo
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
|
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
|
|
|
|
|
Fock matrix on the MO basis.
|
|
For open shells, the ROHF Fock Matrix is ::
|
|
|
|
| F-K | F + K/2 | F |
|
|
|---------------------------------|
|
|
| F + K/2 | F | F - K/2 |
|
|
|---------------------------------|
|
|
| F | F - K/2 | F + K |
|
|
|
|
|
|
F = 1/2 (Fa + Fb)
|
|
|
|
K = Fb - Fa
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`fock_matrix_mo_alpha`
|
|
* :c:data:`fock_matrix_mo_beta`
|
|
* :c:data:`frozen_orb_scf`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`fock_matrix_ao`
|
|
|
|
|
|
.. c:var:: fock_matrix_mo_alpha
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_mo_alpha (mo_num,mo_num)
|
|
|
|
|
|
Fock matrix on the MO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_mo`
|
|
|
|
|
|
.. c:var:: fock_matrix_mo_beta
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fock_matrix_mo_beta (mo_num,mo_num)
|
|
|
|
|
|
Fock matrix on the MO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_mo`
|
|
|
|
|
|
.. c:var:: fps_spf_matrix_ao
|
|
|
|
|
|
File : :file:`scf_utils/diis.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
|
|
|
|
|
|
Commutator FPS - SPF
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap`
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`scf_density_matrix_ao`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fps_spf_matrix_mo`
|
|
|
|
|
|
.. c:var:: fps_spf_matrix_mo
|
|
|
|
|
|
File : :file:`scf_utils/diis.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: fps_spf_matrix_mo (mo_num,mo_num)
|
|
|
|
|
|
Commutator FPS - SPF in MO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fps_spf_matrix_ao`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: scf_density_matrix_ao
|
|
|
|
|
|
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num)
|
|
|
|
|
|
Sum of :math:`\alpha` and :math:`\beta` density matrices
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fps_spf_matrix_ao`
|
|
|
|
|
|
.. c:var:: scf_density_matrix_ao_alpha
|
|
|
|
|
|
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num)
|
|
|
|
|
|
:math:`C.C^t` over :math:`\alpha` MOs
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`hf_energy`
|
|
* :c:data:`scf_density_matrix_ao`
|
|
* :c:data:`scf_energy`
|
|
|
|
|
|
.. c:var:: scf_density_matrix_ao_beta
|
|
|
|
|
|
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num)
|
|
|
|
|
|
:math:`C.C^t` over :math:`\beta` MOs
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`elec_beta_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`hf_energy`
|
|
* :c:data:`scf_density_matrix_ao`
|
|
* :c:data:`scf_energy`
|
|
|
|
|
|
.. c:var:: scf_energy
|
|
|
|
|
|
File : :file:`scf_utils/fock_matrix.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: scf_energy
|
|
|
|
|
|
Hartree-Fock energy
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`extra_e_contrib_density`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`nuclear_repulsion`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
|
|
|
|
|
|
.. c:var:: threshold_diis_nonzero
|
|
|
|
|
|
File : :file:`scf_utils/diis.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: threshold_diis_nonzero
|
|
|
|
|
|
If threshold_DIIS is zero, choose sqrt(thresh_scf)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`thresh_scf`
|
|
* :c:data:`threshold_diis`
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: damping_scf:
|
|
|
|
|
|
File : :file:`scf_utils/damping_scf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine damping_SCF
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`scf_energy`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`mo_label`
|
|
* :c:data:`n_it_scf_max`
|
|
* :c:data:`thresh_scf`
|
|
* :c:data:`frozen_orb_scf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_hartree_fock_energy`
|
|
* :c:func:`initialize_mo_coef_begin_iteration`
|
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
|
* :c:func:`reorder_core_orb`
|
|
* :c:func:`save_mos`
|
|
* :c:func:`write_double`
|
|
* :c:func:`write_time`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`scf_density_matrix_ao_alpha`
|
|
* :c:data:`scf_density_matrix_ao_beta`
|
|
* :c:data:`mo_coef`
|
|
|
|
|
|
.. c:function:: huckel_guess:
|
|
|
|
|
|
File : :file:`scf_utils/huckel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine huckel_guess
|
|
|
|
|
|
Build the MOs using the extended Huckel model
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_one_e_integrals`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`ao_overlap`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_guess`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_mos`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
|
|
|
|
.. c:function:: roothaan_hall_scf:
|
|
|
|
|
|
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine Roothaan_Hall_SCF
|
|
|
|
|
|
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`max_dim_diis`
|
|
* :c:data:`mo_occ`
|
|
* :c:data:`ao_md5`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`fps_spf_matrix_mo`
|
|
* :c:data:`eigenvectors_fock_matrix_mo`
|
|
* :c:data:`scf_energy`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`thresh_scf`
|
|
* :c:data:`scf_algorithm`
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`fock_matrix_ao`
|
|
* :c:data:`mo_label`
|
|
* :c:data:`n_it_scf_max`
|
|
* :c:data:`threshold_diis_nonzero`
|
|
* :c:data:`frozen_orb_scf`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fps_spf_matrix_ao`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`extrapolate_fock_matrix`
|
|
* :c:func:`initialize_mo_coef_begin_iteration`
|
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
|
* :c:func:`reorder_core_orb`
|
|
* :c:func:`save_mos`
|
|
* :c:func:`write_double`
|
|
* :c:func:`write_time`
|
|
|
|
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`
|
|
|