mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
76 lines
1.2 KiB
ReStructuredText
76 lines
1.2 KiB
ReStructuredText
|
.. _module_davidson_undressed:
|
||
|
|
|
||
|
|
.. program:: davidson_undressed
|
||
|
|
|
||
|
|
.. default-role:: option
|
||
|
|
|
||
|
|
==================
|
||
|
|
davidson_undressed
|
||
|
|
==================
|
||
|
|
|
||
|
|
Module for main files Davidson's algorithm with no dressing.
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Providers
|
||
|
|
---------
|
||
|
|
|
||
|
|
.. c:var:: dressing_column_h
|
||
|
|
|
||
|
|
|
||
|
|
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||
|
|
|
||
|
|
.. code:: fortran
|
||
|
|
|
||
|
|
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||
|
|
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||
|
|
|
||
|
|
|
||
|
|
Null dressing vectors
|
||
|
|
|
||
|
|
Needs:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`n_det`
|
||
|
|
* :c:data:`n_states`
|
||
|
|
|
||
|
|
Needed by:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`ci_electronic_energy`
|
||
|
|
|
||
|
|
|
||
|
|
.. c:var:: dressing_column_s
|
||
|
|
|
||
|
|
|
||
|
|
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||
|
|
|
||
|
|
.. code:: fortran
|
||
|
|
|
||
|
|
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||
|
|
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||
|
|
|
||
|
|
|
||
|
|
Null dressing vectors
|
||
|
|
|
||
|
|
Needs:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`n_det`
|
||
|
|
* :c:data:`n_states`
|
||
|
|
|
||
|
|
Needed by:
|
||
|
|
|
||
|
|
.. hlist::
|
||
|
|
:columns: 3
|
||
|
|
|
||
|
|
* :c:data:`ci_electronic_energy`
|
||
|
|
|