mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-04 02:48:24 +01:00
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
This commit is contained in:
Emmanuel Giner LCT
commit
5d4a51d287
@ -46,7 +46,7 @@ Requirements
|
||||
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
||||
- |OCaml| compiler with |OPAM| package manager
|
||||
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
||||
- `libcap https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git`_ : POSIX capabilities required by Bubblewrap
|
||||
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
|
||||
- |Ninja| : a parallel build system
|
||||
|
||||
|
||||
|
||||
21
README.md
21
README.md
@ -1,13 +1,28 @@
|
||||
# Quantum Package 2.0
|
||||
|
||||
<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
|
||||
|
||||
|
||||
[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
|
||||
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
|
||||
J. Chem. Theory Comput. (2019)\
|
||||
J. Chem. Theory Comput., 15:6, 3591--3609, (2019)\
|
||||
https://arxiv.org/abs/1902.08154
|
||||
|
||||
|
||||
<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
|
||||
```
|
||||
@article{doi:10.1021/acs.jctc.9b00176,
|
||||
author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
|
||||
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
|
||||
journal = {Journal of Chemical Theory and Computation},
|
||||
volume = {15},
|
||||
number = {6},
|
||||
pages = {3591-3609},
|
||||
year = {2019},
|
||||
doi = {10.1021/acs.jctc.9b00176},
|
||||
note ={PMID: 31082265},
|
||||
URL = { https://doi.org/10.1021/acs.jctc.9b00176 },
|
||||
eprint = { https://doi.org/10.1021/acs.jctc.9b00176 }
|
||||
}
|
||||
```
|
||||
|
||||
# Getting started
|
||||
|
||||
|
||||
@ -1,71 +0,0 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
|
||||
"""
|
||||
Creates an ssh tunnel for using slaves on another network.
|
||||
Launch a server on the front-end node of the cluster on which the master
|
||||
process runs. Then start a client ont the front-end node of the distant
|
||||
cluster.
|
||||
|
||||
Usage:
|
||||
qp_tunnel server EZFIO_DIR
|
||||
qp_tunnel client <address> EZFIO_DIR
|
||||
|
||||
Options:
|
||||
-h --help
|
||||
|
||||
"""
|
||||
|
||||
import os
|
||||
import sys
|
||||
import zmq
|
||||
|
||||
try:
|
||||
import qp_path
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
raise
|
||||
|
||||
from docopt import docopt
|
||||
from ezfio import ezfio
|
||||
|
||||
|
||||
def get_address(filename):
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
||||
a = f.readlines()[0].strip()
|
||||
return a
|
||||
|
||||
|
||||
def set_address(filename,address):
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
||||
backup = f.readlines()
|
||||
|
||||
with open(os.path.join(filename,'work','qp_run_address'),'w') as f:
|
||||
f.write('\n'.join([address]+backup))
|
||||
|
||||
|
||||
def main_server(arguments,filename):
|
||||
destination = get_address(filename)
|
||||
print destination
|
||||
|
||||
|
||||
def main_client(arguments,filename):
|
||||
destination = arguments["<address>"]
|
||||
print destination
|
||||
|
||||
|
||||
def main(arguments):
|
||||
"""Main function"""
|
||||
|
||||
print arguments
|
||||
filename = arguments["EZFIO_DIR"]
|
||||
|
||||
if arguments["server"]:
|
||||
return main_server(arguments, filename)
|
||||
if arguments["client"]:
|
||||
return main_client(arguments, filename)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
ARGUMENTS = docopt(__doc__)
|
||||
main(ARGUMENTS)
|
||||
@ -176,6 +176,7 @@ Providers
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
@ -214,6 +215,7 @@ Providers
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`nucl_coord`
|
||||
@ -290,6 +292,7 @@ Subroutines / functions
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
|
||||
@ -1016,6 +1016,70 @@ Subroutines / functions
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_non_zero_jl:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_ints/map_integrals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
|
||||
|
||||
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_non_zero_jl_from_list:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_ints/map_integrals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
|
||||
|
||||
|
||||
Gets multiple AO two-electron integrals from the AO map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: give_polynom_mult_center_x:
|
||||
|
||||
|
||||
@ -1243,6 +1307,8 @@ Subroutines / functions
|
||||
* :c:func:`get_ao_two_e_integral_erf`
|
||||
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
|
||||
* :c:func:`get_mo_two_e_integral_erf`
|
||||
* :c:func:`get_mo_two_e_integrals_coulomb_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_erf`
|
||||
|
||||
@ -93,6 +93,12 @@ EZFIO parameters
|
||||
Total number of grid points
|
||||
|
||||
|
||||
.. option:: thresh_grid
|
||||
|
||||
threshold on the weight of a given grid point
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -210,6 +216,7 @@ Providers
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -244,6 +251,40 @@ Providers
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
|
||||
|
||||
@ -263,10 +304,10 @@ Providers
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
@ -276,6 +317,9 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
@ -309,6 +353,7 @@ Providers
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -343,6 +388,69 @@ Providers
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_atomic_number
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/atomic_number.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: grid_atomic_number (nucl_num)
|
||||
|
||||
|
||||
Atomic number used to adjust the grid
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
@ -362,10 +470,10 @@ Providers
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
@ -375,6 +483,7 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
@ -439,6 +548,7 @@ Providers
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -473,6 +583,74 @@ Providers
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: final_weight_at_r_vector_per_atom (n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom (3,n_pts_max_per_atom,nucl_num)
|
||||
integer, allocatable :: index_final_points_per_atom_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
|
||||
|
||||
@ -504,6 +682,7 @@ Providers
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -576,8 +755,10 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -681,11 +862,13 @@ Providers
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
@ -721,15 +904,81 @@ Providers
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: n_pts_max_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: n_pts_per_atom (nucl_num)
|
||||
integer :: n_pts_max_per_atom
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_pts_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: n_pts_per_atom (nucl_num)
|
||||
integer :: n_pts_max_per_atom
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
@ -754,7 +1003,6 @@ Providers
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
@ -824,7 +1072,6 @@ Subroutines / functions
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
@ -727,9 +727,40 @@ Providers
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
|
||||
.. c:var:: variance_match_weight
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: variance_match_weight (N_states)
|
||||
|
||||
|
||||
Weights adjusted along the selection to make the variances
|
||||
of each state coincide.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -879,6 +910,7 @@ Subroutines / functions
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`do_only_1h1p`
|
||||
@ -1181,6 +1213,7 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det`
|
||||
@ -1203,6 +1236,7 @@ Subroutines / functions
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Called by:
|
||||
@ -1551,12 +1585,14 @@ Subroutines / functions
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_relative_error`
|
||||
@ -1619,6 +1655,7 @@ Subroutines / functions
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: run_pt2_slave:
|
||||
@ -1776,16 +1813,18 @@ Subroutines / functions
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
|
||||
@ -1859,6 +1898,7 @@ Subroutines / functions
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
@ -1879,6 +1919,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`zmq_state`
|
||||
@ -1935,6 +1976,7 @@ Subroutines / functions
|
||||
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
@ -1959,6 +2001,7 @@ Subroutines / functions
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`n_det_max`
|
||||
@ -2028,6 +2071,7 @@ Subroutines / functions
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: select_connected:
|
||||
@ -2351,6 +2395,43 @@ Subroutines / functions
|
||||
* :c:func:`check_mem`
|
||||
|
||||
|
||||
.. c:function:: update_pt2_and_variance_weights:
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
||||
|
||||
|
||||
Updates the rPT2- and Variance- matching weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`zmq_pt2`
|
||||
* :c:func:`zmq_selection`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: zmq_pt2:
|
||||
|
||||
|
||||
@ -2368,6 +2449,7 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
@ -2378,7 +2460,7 @@ Subroutines / functions
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
@ -2396,7 +2478,7 @@ Subroutines / functions
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`det_to_occ_pattern`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2405,7 +2487,7 @@ Subroutines / functions
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pt2_w`
|
||||
* :c:data:`pt2_u`
|
||||
|
||||
@ -2434,6 +2516,7 @@ Subroutines / functions
|
||||
* :c:func:`pt2_slave_inproc`
|
||||
* :c:func:`remove_duplicates_in_selection_buffer`
|
||||
* :c:func:`resident_memory`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_int`
|
||||
* :c:func:`zmq_selection`
|
||||
@ -2453,6 +2536,7 @@ Subroutines / functions
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
.. c:function:: zmq_selection:
|
||||
@ -2472,12 +2556,12 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_values`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`state_average_weight`
|
||||
@ -2493,8 +2577,9 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`pseudo_sym`
|
||||
|
||||
Called by:
|
||||
|
||||
@ -2519,6 +2604,7 @@ Subroutines / functions
|
||||
* :c:func:`save_wavefunction`
|
||||
* :c:func:`selection_collector`
|
||||
* :c:func:`selection_slave_inproc`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`write_double`
|
||||
|
||||
Touches:
|
||||
@ -2534,4 +2620,5 @@ Subroutines / functions
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
|
||||
@ -1756,6 +1756,40 @@ Subroutines / functions
|
||||
* :c:func:`i_wee_j_single`
|
||||
|
||||
|
||||
.. c:function:: print_energy_components:
|
||||
|
||||
|
||||
File : :file:`davidson/print_e_components.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_energy_components()
|
||||
|
||||
|
||||
Prints the different components of the energy.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_summary`
|
||||
|
||||
|
||||
.. c:function:: u_0_h_u_0:
|
||||
|
||||
|
||||
|
||||
@ -61,12 +61,18 @@ EZFIO parameters
|
||||
|
||||
Default: True
|
||||
|
||||
.. option:: used_weight
|
||||
.. option:: weight_one_e_dm
|
||||
|
||||
Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
||||
|
||||
Default: 1
|
||||
|
||||
.. option:: weight_selection
|
||||
|
||||
Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
|
||||
|
||||
Default: 2
|
||||
|
||||
.. option:: threshold_generators
|
||||
|
||||
Thresholds on generators (fraction of the square of the norm)
|
||||
@ -119,6 +125,12 @@ EZFIO parameters
|
||||
Weight of the states in state-average calculations.
|
||||
|
||||
|
||||
.. option:: selection_factor
|
||||
|
||||
f such that the number of determinants to add is f * N_det * sqrt(N_states)
|
||||
|
||||
Default: 1.
|
||||
|
||||
.. option:: thresh_sym
|
||||
|
||||
Thresholds to check if a determinant is connected with HF
|
||||
@ -3638,7 +3650,7 @@ Providers
|
||||
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -3648,6 +3660,7 @@ Providers
|
||||
* :c:data:`det_alpha_norm`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`psi_average_norm_contrib`
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
.. c:var:: weight_occ_pattern
|
||||
|
||||
@ -199,6 +199,70 @@ Providers
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_per_atom
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
|
||||
|
||||
|
||||
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_per_atom_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array_per_atom (ao_num,n_pts_max_per_atom,nucl_num)
|
||||
double precision, allocatable :: aos_in_r_array_per_atom_transp (n_pts_max_per_atom,ao_num,nucl_num)
|
||||
|
||||
|
||||
aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_transp
|
||||
|
||||
|
||||
|
||||
@ -146,6 +146,7 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -153,8 +154,9 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: ezfio_work_dir
|
||||
@ -296,6 +298,7 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -303,8 +306,9 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: output_wall_time_0
|
||||
@ -411,6 +415,7 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -418,8 +423,9 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: qp_kill_filename
|
||||
@ -764,6 +770,7 @@ Subroutines / functions
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -771,8 +778,9 @@ Subroutines / functions
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
Calls:
|
||||
|
||||
|
||||
@ -160,6 +160,13 @@ Subroutines / functions
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_energy_components`
|
||||
|
||||
|
||||
.. c:function:: save_iterations:
|
||||
|
||||
|
||||
@ -174,6 +174,7 @@ Providers
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
@ -181,8 +182,9 @@ Providers
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
|
||||
|
||||
.. c:var:: mpi_rank
|
||||
|
||||
@ -103,6 +103,8 @@ Index of Providers
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`aos_in_r_array_per_atom_transp`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array_transp`
|
||||
@ -251,8 +253,10 @@ Index of Providers
|
||||
* :c:data:`fact_inv`
|
||||
* :c:data:`file_lock`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_vector`
|
||||
* :c:data:`final_weight_at_r_vector_per_atom`
|
||||
* :c:data:`fock_matrix_alpha_no_xc_ao`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
@ -282,6 +286,7 @@ Index of Providers
|
||||
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`global_selection_buffer_lock`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`grid_type_sgn`
|
||||
@ -313,6 +318,8 @@ Index of Providers
|
||||
* :c:data:`inact_bitmask`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`index_final_points`
|
||||
* :c:data:`index_final_points_per_atom`
|
||||
* :c:data:`index_final_points_per_atom_reverse`
|
||||
* :c:data:`index_final_points_reverse`
|
||||
* :c:data:`index_holes_bitmask`
|
||||
* :c:data:`index_particl_bitmask`
|
||||
@ -460,6 +467,8 @@ Index of Providers
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_pt_max_i_x`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`n_pts_max_per_atom`
|
||||
* :c:data:`n_pts_per_atom`
|
||||
* :c:data:`n_single_exc_bitmasks`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
@ -754,6 +763,7 @@ Index of Providers
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`selection_criterion_factor`
|
||||
* :c:data:`selection_criterion_min`
|
||||
* :c:data:`selection_factor`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`short_range_hartree`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
@ -775,6 +785,7 @@ Index of Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`theta_angular_integration_lebedev`
|
||||
* :c:data:`thresh_grid`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
@ -792,11 +803,14 @@ Index of Providers
|
||||
* :c:data:`unpaired_alpha_electrons`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`var_pt2_ratio`
|
||||
* :c:data:`variance_match_weight`
|
||||
* :c:data:`variance_max`
|
||||
* :c:data:`virt_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
* :c:data:`weight_at_r`
|
||||
* :c:data:`weight_occ_pattern`
|
||||
* :c:data:`weight_one_e_dm`
|
||||
* :c:data:`weight_selection`
|
||||
* :c:data:`weights_angular_integration_lebedev`
|
||||
* :c:data:`weights_angular_points`
|
||||
* :c:data:`write_ao_integrals_e_n`
|
||||
@ -1033,6 +1047,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_ao_two_e_integrals_erf`
|
||||
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
* :c:func:`get_d2`
|
||||
@ -1280,6 +1296,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`print_ci_vectors`
|
||||
* :c:func:`print_det`
|
||||
* :c:func:`print_e_conv`
|
||||
* :c:func:`print_energy_components`
|
||||
* :c:func:`print_extrapolated_energy`
|
||||
* :c:func:`print_generators_bitmasks_holes`
|
||||
* :c:func:`print_generators_bitmasks_holes_for_one_generator`
|
||||
@ -1418,6 +1435,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`u_0_s2_u_0`
|
||||
* :c:func:`u_dot_u`
|
||||
* :c:func:`u_dot_v`
|
||||
* :c:func:`update_pt2_and_variance_weights`
|
||||
* :c:func:`v_e_n`
|
||||
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
||||
* :c:func:`v_phi`
|
||||
|
||||
@ -89,5 +89,7 @@ fci
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`variance_match_weight`
|
||||
|
||||
@ -55,5 +55,6 @@ pt2
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`selection_weight`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
37
docs/source/programs/rotate_mos.rst
Normal file
37
docs/source/programs/rotate_mos.rst
Normal file
@ -0,0 +1,37 @@
|
||||
.. _rotate_mos:
|
||||
|
||||
.. program:: rotate_mos
|
||||
|
||||
==========
|
||||
rotate_mos
|
||||
==========
|
||||
|
||||
|
||||
|
||||
|
||||
Rotates molecular orbitals i and j by combining them as
|
||||
$1/\sqrt{2} ( \phi_i + \phi_j )$ and
|
||||
$1/\sqrt{2} ( \phi_i - \phi_j )$.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
39
docs/source/programs/sort_by_fock_energies.rst
Normal file
39
docs/source/programs/sort_by_fock_energies.rst
Normal file
@ -0,0 +1,39 @@
|
||||
.. _sort_by_fock_energies:
|
||||
|
||||
.. program:: sort_by_fock_energies
|
||||
|
||||
=====================
|
||||
sort_by_fock_energies
|
||||
=====================
|
||||
|
||||
|
||||
|
||||
|
||||
Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
|
||||
|
||||
Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
27
docs/source/programs/swap_mos.rst
Normal file
27
docs/source/programs/swap_mos.rst
Normal file
@ -0,0 +1,27 @@
|
||||
.. _swap_mos:
|
||||
|
||||
.. program:: swap_mos
|
||||
|
||||
========
|
||||
swap_mos
|
||||
========
|
||||
|
||||
|
||||
|
||||
|
||||
Swaps the indices of two molecular orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
19
docs/source/programs/test.rst
Normal file
19
docs/source/programs/test.rst
Normal file
@ -0,0 +1,19 @@
|
||||
.. _test:
|
||||
|
||||
.. program:: test
|
||||
|
||||
====
|
||||
test
|
||||
====
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||