mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
547 lines
10 KiB
ReStructuredText
547 lines
10 KiB
ReStructuredText
.. _module_cisd:
|
|
|
|
.. program:: cisd
|
|
|
|
.. default-role:: option
|
|
|
|
====
|
|
cisd
|
|
====
|
|
|
|
This module contains a CI of single and double excitations.
|
|
|
|
The user point of view
|
|
----------------------
|
|
|
|
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
|
|
This program can be very useful to :
|
|
|
|
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
|
|
|
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
|
|
|
|
|
The main keywords/options to be used are:
|
|
|
|
* :option:`determinants n_states` : number of states to consider for the |cisd| calculation
|
|
|
|
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
|
|
|
|
* :option:`determinants expected_s2` : desired value of :math:`S^2`
|
|
|
|
The programmer point of view
|
|
----------------------------
|
|
|
|
This module have been built by setting the following rules:
|
|
|
|
|
|
* The only generator determinant is the Hartree-Fock (single-reference method)
|
|
* All generated determinants are included in the wave function (no perturbative
|
|
selection)
|
|
|
|
These rules are set in the ``H_apply.irp.f`` file.
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: energy
|
|
|
|
Variational |CISD| energy
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`cisd`
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: h_apply_cisd:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd()
|
|
|
|
|
|
Calls H_apply on the |HF| determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`s2_eig`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cisd`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`build_fock_tmp`
|
|
* :c:func:`copy_h_apply_buffer_to_wf`
|
|
* :c:func:`dsort`
|
|
* :c:func:`h_apply_cisd_diexc`
|
|
* :c:func:`h_apply_cisd_monoexc`
|
|
* :c:func:`make_s2_eigenfunction`
|
|
* :c:func:`wall_time`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_occ_pattern`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_diexc:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_diexcp`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_diexcorg:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_diexcp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_diexcp:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_diexc`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_diexcorg`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_monoexc:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
|
|
|
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_sym:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_sym()
|
|
|
|
|
|
Calls H_apply on the |HF| determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`s2_eig`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cisd`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`build_fock_tmp`
|
|
* :c:func:`copy_h_apply_buffer_to_wf`
|
|
* :c:func:`dsort`
|
|
* :c:func:`h_apply_cisd_sym_diexc`
|
|
* :c:func:`h_apply_cisd_sym_monoexc`
|
|
* :c:func:`make_s2_eigenfunction`
|
|
* :c:func:`wall_time`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_occ_pattern`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_sym_diexc:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym_diexcp`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_sym_diexcorg:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym_diexcp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
* :c:func:`connected_to_hf`
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_sym_diexcp:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym_diexc`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym_diexcorg`
|
|
|
|
|
|
.. c:function:: h_apply_cisd_sym_monoexc:
|
|
|
|
|
|
File : :file:`h_apply.irp.f_shell_12`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_apply_cisd_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
|
|
|
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_apply_cisd_sym`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
* :c:func:`connected_to_hf`
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
|
|
|
|
.. c:function:: run_cisd:
|
|
|
|
|
|
File : :file:`cisd_routine.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_cisd
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_energy`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pseudo_sym`
|
|
* :c:data:`psi_coef`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_cisd_energy`
|
|
* :c:func:`h_apply_cisd`
|
|
* :c:func:`h_apply_cisd_sym`
|
|
* :c:func:`save_wavefunction`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_occ_pattern`
|
|
|