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QuantumPackage/docs/source/modules/selectors_utils.rst

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Develop (#15) * 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
2019-03-07 16:29:06 +01:00
.. _module_selectors_utils:
.. program:: selectors_utils
.. default-role:: option
===============
selectors_utils
===============
Helper functions for selectors.
Providers
---------
.. c:var:: coef_hf_selector
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: delta_e_per_selector
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: double_index_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: e_corr_double_only
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: e_corr_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: e_corr_second_order
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: exc_degree_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: i_h_hf_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: inv_selectors_coef_hf
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: inv_selectors_coef_hf_squared
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: n_double_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: psi_selectors_coef_transp
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size)
Transposed psi_selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
.. c:var:: psi_selectors_diag_h_mat
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size)
Diagonal elements of the H matrix for each selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_num`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: psi_selectors_size
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
integer :: psi_selectors_size
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_det_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
Subroutines / functions
-----------------------
.. c:function:: zmq_get_n_det_generators:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
Get N_det_generators from the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
* :c:data:`zmq_state`
* :c:data:`mpi_master`
.. c:function:: zmq_get_n_det_selectors:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
Get N_det_selectors from the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`zmq_state`
* :c:data:`mpi_master`
.. c:function:: zmq_put_n_det_generators:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
Put N_det_generators on the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
* :c:data:`zmq_state`
.. c:function:: zmq_put_n_det_selectors:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
Put N_det_selectors on the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`zmq_state`
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