mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
294 lines
5.5 KiB
ReStructuredText
294 lines
5.5 KiB
ReStructuredText
.. _module_generators_full:
|
|
|
|
.. program:: generators_full
|
|
|
|
.. default-role:: option
|
|
|
|
===============
|
|
generators_full
|
|
===============
|
|
|
|
Module defining the generator determinants as all the determinants of the
|
|
variational space.
|
|
|
|
This module is intended to be included in the :file:`NEED` file to define
|
|
a full set of generators.
|
|
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: degree_max_generators
|
|
|
|
|
|
File : :file:`generators_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: degree_max_generators
|
|
|
|
|
|
Max degree of excitation (respect to HF) of the generators
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_int`
|
|
* :c:data:`psi_det_generators`
|
|
|
|
|
|
|
|
.. c:var:: n_det_generators
|
|
|
|
|
|
File : :file:`generators_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_det_generators
|
|
|
|
|
|
For Single reference wave functions, the number of generators is 1 : the
|
|
Hartree-Fock determinant
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_det`
|
|
* :c:data:`output_wall_time_0`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`threshold_generators`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`degree_max_generators`
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:data:`n_det_selectors`
|
|
* :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_full/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)
|
|
|
|
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`degree_max_generators`
|
|
|
|
|
|
.. c:var:: psi_coef_sorted_gen
|
|
|
|
|
|
File : :file:`generators_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
.. c:var:: psi_det_generators
|
|
|
|
|
|
File : :file:`generators_full/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)
|
|
|
|
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`degree_max_generators`
|
|
|
|
|
|
.. c:var:: psi_det_sorted_gen
|
|
|
|
|
|
File : :file:`generators_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
.. c:var:: psi_det_sorted_gen_order
|
|
|
|
|
|
File : :file:`generators_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
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:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
.. c:var:: select_max
|
|
|
|
|
|
File : :file:`generators_full/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_full/generators.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: size_select_max
|
|
|
|
|
|
Size of the select_max array
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`select_max`
|
|
|