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qp2/docs/source/modules/generators_cas.rst
2024-12-04 15:58:59 +01:00

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ReStructuredText

.. _module_generators_cas:
.. program:: generators_cas
.. default-role:: option
==============
generators_cas
==============
Module defining the generator determinants as those belonging to a |CAS|.
The |MOs| belonging to the |CAS| are those which were set as active with
the :ref:`qp_set_mo_class` command.
This module is intended to be included in the :file:`NEED` file to define
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).
Providers
---------
.. c:var:: n_det_generators
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer :: n_det_generators
Number of generator detetrminants
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`output_wall_time_0`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`global_selection_buffer`
* :c:data:`n_det_selectors`
* :c:data:`psi_det_generators`
* :c:data:`pt2_f`
* :c:data:`pt2_j`
* :c:data:`pt2_n_tasks`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
* :c:data:`pt2_w`
.. c:var:: psi_coef_generators
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_coef_sorted_gen
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_generators
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_sorted_gen
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_sorted_gen_order
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`act_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: select_max
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
double precision, allocatable :: select_max (size_select_max)
Memo to skip useless selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`size_select_max`
.. c:var:: size_select_max
File : :file:`generators_cas/generators.irp.f`
.. code:: fortran
integer :: size_select_max
Size of the select_max array
Needed by:
.. hlist::
:columns: 3
* :c:data:`select_max`
Subroutines / functions
-----------------------
.. c:function:: extract_cas:
File : :file:`generators_cas/extract_cas.irp.f`
.. code:: fortran
subroutine extract_cas
Replaces the total wave function by the normalized projection on the CAS.
Needs:
.. hlist::
:columns: 3
* :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`
* :c:data:`psi_det_generators`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_coef`
* :c:data:`psi_det`