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This commit is contained in:
Thomas Applencourt 2015-04-21 17:51:30 +02:00
commit 0199837d2c
108 changed files with 2106 additions and 1315 deletions
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30
data/ezfio_defaults/WILL_BE_DELETED.ezfio_default
View File

@ -1,19 +1,19 @@
bielec_integrals
read_ao_integrals False
read_mo_integrals False
write_ao_integrals False
write_mo_integrals False
read_ao_integrals false
read_mo_integrals false
write_ao_integrals false
write_mo_integrals false
threshold_ao 1.e-15
threshold_mo 1.e-15
direct False
direct false
cis_dressed
n_state_cis 10
n_core_cis 0
n_act_cis mo_basis_mo_tot_num
mp2_dressing False
standard_doubles True
en_2_2 False
mp2_dressing false
standard_doubles true
en_2_2 false
determinants
n_states 1
@ -21,27 +21,27 @@ determinants
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False
s2_eig False
only_single_double_dm False
read_wf false
s2_eig false
only_single_double_dm false
full_ci
n_det_max_fci 10000
n_det_max_fci_property 50000
pt2_max 1.e-4
do_pt2_end True
do_pt2_end true
var_pt2_ratio 0.75
cas_sd
n_det_max_cas_sd 100000
pt2_max 1.e-4
do_pt2_end True
do_pt2_end true
var_pt2_ratio 0.75
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
do_pt2_end false
hartree_fock
n_it_scf_max 200
@ -55,7 +55,7 @@ cisd_selected
cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end True
do_pt2_end true
properties
z_one_point 3.9

9
data/ezfio_defaults/determinants.ezfio_default
View File

@ -1,9 +0,0 @@
determinants
n_states 1
n_states_diag determinants_n_states
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf false
s2_eig false
only_single_double_dm false

2
data/ezfio_defaults/properties.ezfio_default
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@ -1,2 +0,0 @@
properties
z_one_point 3.9

2
ocaml/Input.ml
View File

@ -4,7 +4,7 @@ open Core.Std;;
include Input_ao_basis;;
include Input_bitmasks;;
include Input_determinants;;
include Input_determinants_by_hand;;
include Input_electrons;;
include Input_mo_basis;;
include Input_nuclei;;

158
ocaml/Input_determinants.ml → ocaml/Input_determinants_by_hand.ml
View File

@ -2,20 +2,14 @@ open Qptypes;;
open Qputils;;
open Core.Std;;
module Determinants : sig
module Determinants_by_hand : sig
type t =
{ n_int : N_int_number.t;
bit_kind : Bit_kind.t;
mo_label : MO_label.t;
n_det : Det_number.t;
n_states : States_number.t;
n_states_diag : States_number.t;
n_det_max_jacobi : Strictly_positive_int.t;
threshold_generators : Threshold.t;
threshold_selectors : Threshold.t;
read_wf : bool;
expected_s2 : Positive_float.t;
s2_eig : bool;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
} with sexp
@ -28,16 +22,10 @@ end = struct
type t =
{ n_int : N_int_number.t;
bit_kind : Bit_kind.t;
mo_label : MO_label.t;
n_det : Det_number.t;
n_states : States_number.t;
n_states_diag : States_number.t;
n_det_max_jacobi : Strictly_positive_int.t;
threshold_generators : Threshold.t;
threshold_selectors : Threshold.t;
read_wf : bool;
expected_s2 : Positive_float.t;
s2_eig : bool;
psi_coef : Det_coef.t array;
psi_det : Determinant.t array;
} with sexp
@ -77,22 +65,6 @@ end = struct
|> Ezfio.set_determinants_bit_kind
;;
let read_mo_label () =
if (not (Ezfio.has_determinants_mo_label ())) then
Ezfio.get_mo_basis_mo_label ()
|> Ezfio.set_determinants_mo_label
;
Ezfio.get_determinants_mo_label ()
|> MO_label.of_string
;;
let write_mo_label l =
MO_label.to_string l
|> Ezfio.set_determinants_mo_label
;;
let read_n_det () =
if not (Ezfio.has_determinants_n_det ()) then
Ezfio.set_determinants_n_det 1
@ -138,67 +110,6 @@ end = struct
Ezfio.set_determinants_n_states_diag (max n_states n)
;;
let read_n_det_max_jacobi () =
if not (Ezfio.has_determinants_n_det_max_jacobi ()) then
get_default "n_det_max_jacobi"
|> Int.of_string
|> Ezfio.set_determinants_n_det_max_jacobi
;
Ezfio.get_determinants_n_det_max_jacobi ()
|> Strictly_positive_int.of_int
;;
let write_n_det_max_jacobi n =
Strictly_positive_int.to_int n
|> Ezfio.set_determinants_n_det_max_jacobi
;;
let read_threshold_generators () =
if not (Ezfio.has_determinants_threshold_generators ()) then
get_default "threshold_generators"
|> Float.of_string
|> Ezfio.set_determinants_threshold_generators
;
Ezfio.get_determinants_threshold_generators ()
|> Threshold.of_float
;;
let write_threshold_generators t =
Threshold.to_float t
|> Ezfio.set_determinants_threshold_generators
;;
let read_threshold_selectors () =
if not (Ezfio.has_determinants_threshold_selectors ()) then
get_default "threshold_selectors"
|> Float.of_string
|> Ezfio.set_determinants_threshold_selectors
;
Ezfio.get_determinants_threshold_selectors ()
|> Threshold.of_float
;;
let write_threshold_selectors t =
Threshold.to_float t
|> Ezfio.set_determinants_threshold_selectors
;;
let read_read_wf () =
if not (Ezfio.has_determinants_read_wf ()) then
get_default "read_wf"
|> Bool.of_string
|> Ezfio.set_determinants_read_wf
;
Ezfio.get_determinants_read_wf ()
;;
let write_read_wf = Ezfio.set_determinants_read_wf ;;
let read_expected_s2 () =
if not (Ezfio.has_determinants_expected_s2 ()) then
begin
@ -219,19 +130,6 @@ end = struct
|> Ezfio.set_determinants_expected_s2
;;
let read_s2_eig () =
if not (Ezfio.has_determinants_s2_eig ()) then
get_default "s2_eig"
|> Bool.of_string
|> Ezfio.set_determinants_s2_eig
;
Ezfio.get_determinants_s2_eig ()
;;
let write_s2_eig = Ezfio.set_determinants_s2_eig ;;
let read_psi_coef () =
if not (Ezfio.has_determinants_psi_coef ()) then
begin
@ -315,16 +213,10 @@ end = struct
Some
{ n_int = read_n_int () ;
bit_kind = read_bit_kind () ;
mo_label = read_mo_label () ;
n_det = read_n_det () ;
n_states = read_n_states () ;
n_states_diag = read_n_states_diag () ;
n_det_max_jacobi = read_n_det_max_jacobi () ;
threshold_generators = read_threshold_generators () ;
threshold_selectors = read_threshold_selectors () ;
read_wf = read_read_wf () ;
expected_s2 = read_expected_s2 () ;
s2_eig = read_s2_eig () ;
psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ;
}
@ -334,31 +226,19 @@ end = struct
let write { n_int ;
bit_kind ;
mo_label ;
n_det ;
n_states ;
n_states_diag ;
n_det_max_jacobi ;
threshold_generators ;
threshold_selectors ;
read_wf ;
expected_s2 ;
s2_eig ;
psi_coef ;
psi_det ;
} =
write_n_int n_int ;
write_bit_kind bit_kind;
write_mo_label mo_label;
write_n_det n_det;
write_n_states n_states;
write_n_states_diag ~n_states:n_states n_states_diag;
write_n_det_max_jacobi n_det_max_jacobi;
write_threshold_generators threshold_generators;
write_threshold_selectors threshold_selectors;
write_read_wf read_wf;
write_expected_s2 expected_s2;
write_s2_eig s2_eig;
write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states;
write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
;;
@ -399,35 +279,17 @@ end = struct
|> String.concat_array ~sep:"\n"
in
Printf.sprintf "
Read the current wave function ::
read_wf = %s
Label of the MOs on which the determinants were computed ::
mo_label = %s
Force the selected wave function to be an eigenfunction of S^2.
If true, input the expected value of S^2 ::
s2_eig = %s
expected_s2 = %s
Thresholds on generators and selectors (fraction of the norm) ::
threshold_generators = %s
threshold_selectors = %s
Number of requested states, and number of states used for the
Davidson diagonalization ::
n_states = %s
n_states_diag = %s
Maximum size of the Hamiltonian matrix that will be fully diagonalized ::
n_det_max_jacobi = %s
Number of determinants ::
n_det = %s
@ -436,15 +298,9 @@ Determinants ::
%s
"
(b.read_wf |> Bool.to_string)
(b.mo_label |> MO_label.to_string)
(b.s2_eig |> Bool.to_string)
(b.expected_s2 |> Positive_float.to_string)
(b.threshold_generators |> Threshold.to_string)
(b.threshold_selectors |> Threshold.to_string)
(b.n_states |> States_number.to_string)
(b.n_states_diag |> States_number.to_string)
(b.n_det_max_jacobi |> Strictly_positive_int.to_string)
(b.n_det |> Det_number.to_string)
det_text
|> Rst_string.of_string
@ -456,31 +312,19 @@ Determinants ::
Printf.sprintf "
n_int = %s
bit_kind = %s
mo_label = \"%s\"
n_det = %s
n_states = %s
n_states_diag = %s
n_det_max_jacobi = %s
threshold_generators = %s
threshold_selectors = %s
read_wf = %s
expected_s2 = %s
s2_eig = %s
psi_coef = %s
psi_det = %s
"
(b.n_int |> N_int_number.to_string)
(b.bit_kind |> Bit_kind.to_string)
(b.mo_label |> MO_label.to_string)
(b.n_det |> Det_number.to_string)
(b.n_states |> States_number.to_string)
(b.n_states_diag |> States_number.to_string)
(b.n_det_max_jacobi |> Strictly_positive_int.to_string)
(b.threshold_generators |> Threshold.to_string)
(b.threshold_selectors |> Threshold.to_string)
(b.read_wf |> Bool.to_string)
(b.expected_s2 |> Positive_float.to_string)
(b.s2_eig |> Bool.to_string)
(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
|> String.concat ~sep:", ")
(b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string

2
scripts/clean_modules.sh
View File

@ -14,7 +14,7 @@ function do_clean()
{
rm -rf -- \
IRPF90_temp IRPF90_man Makefile.depend $(cat NEEDED_MODULES) include \
ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe)
ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
}
if [[ -z $1 ]]

21
scripts/ezfio_interface/ei_handler.py
View File

@ -70,9 +70,9 @@ def is_bool(str_):
Take a string, if is a bool return the conversion into
fortran and ocaml.
"""
if "true" in str_.lower():
if "true" in str_.strip().lower():
return Type(None, "true", ".True.")
elif "false" in str_.lower():
elif "false" in str_.strip().lower():
return Type(None, "false", ".False")
else:
raise TypeError
@ -112,6 +112,8 @@ def get_type_dict():
# ~#~#~#~#~#~#~#~ #
fancy_type['integer'] = Type(None, "int", "integer")
fancy_type['integer*8'] = Type(None, "int", "integer*8")
fancy_type['int'] = Type(None, "int", "integer")
fancy_type['float'] = Type(None, "float", "double precision")
@ -121,7 +123,7 @@ def get_type_dict():
fancy_type['bool'] = Type(None, "bool", "logical")
fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
fancy_type['character*(64)'] = Type(None, "string", "character*(68)")
fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
# ~#~#~#~#~#~#~#~ #
@ -203,7 +205,7 @@ def get_dict_config_file(config_file_path, module_lower):
- ezfio_name : Will be the name of the file
- ezfio_dir : Will be the folder who containt the ezfio_name
* /ezfio_dir/ezfio_name
* equal to MODULE_lower name for the moment.
* equal to MODULE_lower name by default.
- interface : The provider is a imput or a output
- default : The default value /!\ stored in a Type named type!
if interface == output
@ -216,7 +218,7 @@ def get_dict_config_file(config_file_path, module_lower):
d = defaultdict(dict)
l_info_required = ["doc", "interface"]
l_info_optional = ["ezfio_name", "size"]
l_info_optional = ["ezfio_dir", "ezfio_name", "size"]
# ~#~#~#~#~#~#~#~#~#~#~ #
# L o a d _ C o n f i g #
@ -238,10 +240,8 @@ def get_dict_config_file(config_file_path, module_lower):
pvd = section.lower()
# Create the dictionary who containt the value per default
d_default = {"ezfio_name": pvd}
# Set the ezfio_dir
d[pvd]["ezfio_dir"] = module_lower
d_default = {"ezfio_name": pvd,
"ezfio_dir": module_lower}
# Check if type if avalaible
type_ = config_file.get(section, "type")
@ -269,7 +269,7 @@ def get_dict_config_file(config_file_path, module_lower):
d[pvd][option] = d_default[option]
# If interface is input we need a default value information
if d[pvd]["interface"] == "input":
if d[pvd]["interface"].lower() == "input":
try:
default_raw = config_file.get(section, "default")
except ConfigParser.NoOptionError:
@ -294,6 +294,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
default
size}
create the a list who containt all the code for the provider
output = output_dict_info['ezfio_dir'
return [code, ...]
"""
from ezfio_generate_provider import EZFIO_Provider

8
scripts/ezfio_interface/ezfio_generate_ocaml.py
View File

@ -1,7 +1,13 @@
#!/usr/bin/env python
"""
This programme generate all the
ocaml template needed by qp_edit
You can see `ezfio_generate_provider.py`
for an example of utilisation
"""
import sys
import os
# If type in **kwargs
from ei_handler import Type

2
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -45,7 +45,7 @@ END_PROVIDER
self.set_write()
for v in self.values:
if not v:
msg = "Error : %s is not set in ezfio_with_default.py" % (v)
msg = "Error : %s is not set in EZFIO.cfg" % (v)
print >>sys.stderr, msg
sys.exit(1)
return self.data % self.__dict__

36
scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh Executable file
View File

@ -0,0 +1,36 @@
#!/bin/bash
# Convert a old ezfio file (with option.irp.f ezfio_default)
# into a new EZFIO.cfg type
# Hartree Fock
# Changin the case, don't know if is needed or not
echo "Will tranform qp_v1.*_ezfio to qp_v2.*_ezfio"
echo "All action are irrevocable! And is by choice"
echo "You need to stop to use a old version! Plz..."
echo "Change thresh_SCF > thresh_scf0"
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
# Set disk_acess
echo "Change {read,write}_ao_integrals > disk_access_ao_integrals"
biint=$1/bielec_integrals
if [[ -f $biint/read_ao_integrals ]]; then
if [[ `cat $1/bielec_integrals/read_ao_integrals` -eq "T" ]]
then
echo "Read" > $biint/disk_access_ao_integrals
elif [[ `cat $biint/write_ao_integrals` -eq "T" ]]
then
echo "Write" > $biint/disk_access_ao_integrals
else
echo "None" > $biint/disk_access_ao_integrals
fi
rm $biint/read_ao_integrals $biint/write_ao_integrals $biint/write_ao_intergals 2> /dev/null
fi
echo "Done"

292
scripts/ezfio_interface/qp_convert_output_to_ezfio.py Executable file
View File

@ -0,0 +1,292 @@
#!/usr/bin/env python
"""
This function acceep
Usage:
qp_convert_output_to_ezfio.py <file.out> [--ezfio=<folder.ezfio>]
Option:
file.out is the file to check (like gamess.out)
folder.ezfio is the name you whant for the ezfio
(by default is file.out.ezfio)
"""
import sys
import os
from functools import reduce
# ~#~#~#~#~#~#~#~ #
# Add to the path #
# ~#~#~#~#~#~#~#~ #
try:
QPACKAGE_ROOT = os.environ["QPACKAGE_ROOT"]
except:
print "Error: QPACKAGE_ROOT environment variable not found."
sys.exit(1)
else:
sys.path = [QPACKAGE_ROOT + "/EZFIO/Python",
QPACKAGE_ROOT + "/resultsFile",
QPACKAGE_ROOT + "/scripts"] + sys.path
# ~#~#~#~#~#~ #
# I m p o r t #
# ~#~#~#~#~#~ #
from ezfio import ezfio
try:
from resultsFile import *
except:
print "Error: resultsFile Python library not installed"
sys.exit(1)
from docopt import docopt
# _
# |_ ._ _ _|_ o _ ._
# | |_| | | (_ |_ | (_) | |
#
def write_ezfio(res, filename):
res.clean_uncontractions()
ezfio.set_file(filename)
# _
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
charge = []
coord_x = []
coord_y = []
coord_z = []
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
for a in res.geometry:
charge.append(a.charge)
if res.units == 'BOHR':
coord_x.append(a.coord[0])
coord_y.append(a.coord[1])
coord_z.append(a.coord[2])
else:
coord_x.append(a.coord[0] / a0)
coord_y.append(a.coord[1] / a0)
coord_z.append(a.coord[2] / a0)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_nuclei_nucl_num(len(res.geometry))
ezfio.set_nuclei_nucl_charge(charge)
# Transformt H1 into H
import re
p = re.compile(ur'(\d*)$')
label = [p.sub("", x.name) for x in res.geometry]
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
import string
at = []
num_prim = []
power_x = []
power_y = []
power_z = []
coefficient = []
exponent = []
res.clean_contractions()
res.convert_to_cartesian()
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
for b in res.basis:
c = b.center
for i, atom in enumerate(res.geometry):
if atom.coord == c:
at.append(i + 1)
num_prim.append(len(b.prim))
s = b.sym
power_x.append(string.count(s, "x"))
power_y.append(string.count(s, "y"))
power_z.append(string.count(s, "z"))
coefficient.append(b.coef)
exponent.append([p.expo for p in b.prim])
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_ao_basis_ao_num(len(res.basis))
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
for i in range(len(res.basis)):
coefficient[
i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
coefficient = reduce(lambda x, y: x + y, coefficient, [])
exponent = reduce(lambda x, y: x + y, exponent, [])
coef = []
expo = []
for i in range(prim_num_max):
for j in range(i, len(coefficient), prim_num_max):
coef.append(coefficient[j])
expo.append(exponent[j])
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
MoTag = res.determinants_mo_type
ezfio.set_mo_basis_mo_label('Orthonormalized')
MO_type = MoTag
allMOs = res.mo_sets[MO_type]
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #
try:
closed = [(allMOs[i].eigenvalue, i) for i in res.closed_mos]
active = [(allMOs[i].eigenvalue, i) for i in res.active_mos]
virtual = [(allMOs[i].eigenvalue, i) for i in res.virtual_mos]
except:
closed = []
virtual = []
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
closed = map(lambda x: x[1], closed)
active = map(lambda x: x[1], active)
virtual = map(lambda x: x[1], virtual)
MOindices = closed + active + virtual
MOs = []
for i in MOindices:
MOs.append(allMOs[i])
mo_tot_num = len(MOs)
while len(MOindices) < mo_tot_num:
MOindices.append(len(MOindices))
MOmap = list(MOindices)
for i in range(len(MOindices)):
MOmap[i] = MOindices.index(i)
energies = []
for i in xrange(mo_tot_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MO_type][i])
while len(OccNum) < mo_tot_num:
OccNum.append(0.)
MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]]
for i in xrange(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for i in xrange(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(MOs[0].vector) ** 2:
MoMatrix.append(0.)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
file_path = os.path.abspath(file_path)
return file_path
if __name__ == '__main__':
arguments = docopt(__doc__)
file_ = get_full_path(arguments['<file.out>'])
if arguments["--ezfio"]:
ezfio_file = get_full_path(arguments["--ezfio"])
else:
ezfio_file = "{0}.ezfio".format(file_)
try:
res_file = getFile(file_)
except:
raise
else:
print file_, 'recognized as', str(res_file).split('.')[-1].split()[0]
write_ezfio(res_file, ezfio_file)

16
scripts/ezfio_interface/qp_edit_template
View File

@ -4,14 +4,16 @@ open Core.Std;;
(** Interactive editing of the input.
@author A. Scemama
WARNING
This file is autogenerad by
`${{QP_ROOT}}/script/ezfio_interface/ei_handler.py`
*)
(** Keywords used to define input sections *)
type keyword =
| Ao_basis
| Determinants
| Determinants_by_hand
| Electrons
| Mo_basis
| Nuclei
@ -21,7 +23,7 @@ type keyword =
let keyword_to_string = function
| Ao_basis -> "AO basis"
| Determinants -> "Determinants"
| Determinants_by_hand -> "Determinants_by_hand"
| Electrons -> "Electrons"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
@ -72,8 +74,8 @@ let get s =
f Nuclei.(read, to_rst)
| Ao_basis ->
f Ao_basis.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Determinants_by_hand ->
f Determinants_by_hand.(read, to_rst)
{section_to_rst}
end
with
@ -114,7 +116,7 @@ let set str s =
match s with
{write}
| Electrons -> write Electrons.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
| Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *)
@ -162,7 +164,7 @@ let run check_only ezfio_filename =
Electrons ;
{tasks}
Mo_basis;
Determinants ;
Determinants_by_hand ;
]
in

14
scripts/ezfio_with_default.py
View File

@ -90,13 +90,19 @@ END_PROVIDER
self.default = t
def get_default(self):
filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
'ezfio_defaults',
'WILL_BE_DELETED.ezfio_default'] )
mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
'ezfio_defaults'] )
from os import listdir
from os.path import isfile, join
onlyfiles = [ join(mypath,f) for f in listdir(mypath) if isfile(join(mypath,f)) ]
lines = []
for filename in onlyfiles:
file = open(filename,'r')
lines = file.readlines()
lines.extend(file.readlines())
file.close()
k=-1
# Search directory
for k,line in enumerate(lines):

12
scripts/generate_h_apply.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python
import os
file = open(os.environ["QPACKAGE_ROOT"]+'/src/Dets/H_apply_template.f','r')
file = open(os.environ["QPACKAGE_ROOT"]+'/src/Determinants/H_apply_template.f','r')
template = file.read()
file.close()
@ -104,7 +104,7 @@ class H_apply(object):
endif
SOFT_TOUCH psi_det psi_coef N_det
"""
s["printout_now"] = """write(output_Dets,*) &
s["printout_now"] = """write(output_determinants,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
self.data = s
@ -211,9 +211,9 @@ class H_apply(object):
delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
enddo
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'============', '========', '=========', '=========', '=========', &
'========='
"""
@ -226,7 +226,7 @@ class H_apply(object):
"""
self.data["printout_now"] = """
do k=1,N_st
write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
write(output_determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/(norm_psi(k)*norm_psi(k)), &
wall_1-wall_0
@ -258,7 +258,7 @@ class H_apply(object):
! SOFT_TOUCH psi_det psi_coef N_det
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
selection_criterion = selection_criterion_min
call write_double(output_Dets,selection_criterion,'Selection criterion')
call write_double(output_determinants,selection_criterion,'Selection criterion')
"""
self.data["keys_work"] = """
e_2_pert_buffer = 0.d0

210
scripts/qp_convert.py
View File

@ -1,210 +0,0 @@
#!/usr/bin/env python
import sys,os
try:
QPACKAGE_ROOT = os.environ["QPACKAGE_ROOT"]
except:
print "Error: QPACKAGE_ROOT environment variable not found."
sys.exit(1)
sys.path = [ QPACKAGE_ROOT+"/EZFIO/Python", QPACKAGE_ROOT+"/resultsFile" ]+sys.path
from ezfio import ezfio
import ezfio as ez
print "EZFIO: ", os.path.dirname(ez.__file__)
try:
from resultsFile import *
except:
print "Error: resultsFile Python library not installed"
sys.exit(1)
def write_ezfioFile(res,filename):
res.clean_uncontractions()
ezfio.set_file(filename)
# Electrons
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
# Nuclei
ezfio.set_nuclei_nucl_num(len(res.geometry))
charge = []
coord = []
coord_x = []
coord_y = []
coord_z = []
for a in res.geometry:
charge.append(a.charge)
if res.units == 'BOHR':
coord_x.append(a.coord[0])
coord_y.append(a.coord[1])
coord_z.append(a.coord[2])
else:
coord_x.append(a.coord[0]/a0)
coord_y.append(a.coord[1]/a0)
coord_z.append(a.coord[2]/a0)
ezfio.set_nuclei_nucl_charge(charge)
label = map(lambda x: x.name, res.geometry)
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x+coord_y+coord_z)
# Basis
basis = res.uncontracted_basis
geom = res.geometry
res.clean_contractions()
# AO Basis
import string
at = []
num_prim = []
magnetic_number = []
angular_number = []
power_x = []
power_y = []
power_z = []
coefficient = []
exponent = []
res.convert_to_cartesian()
for b in res.basis:
c = b.center
for i,atom in enumerate(res.geometry):
if atom.coord == c:
at.append(i+1)
num_prim.append(len(b.prim))
s = b.sym
power_x.append( string.count(s,"x") )
power_y.append( string.count(s,"y") )
power_z.append( string.count(s,"z") )
coefficient.append( b.coef )
exponent.append( [ p.expo for p in b.prim ] )
ezfio.set_ao_basis_ao_num(len(res.basis))
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
len_res_basis = len(res.basis)
for i in range(len(res.basis)):
coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
exponent[i] += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
coefficient = reduce(lambda x, y: x+y, coefficient, [])
exponent = reduce(lambda x, y: x+y, exponent, [])
coef = []
expo = []
for i in range(prim_num_max):
for j in range(i,len(coefficient),prim_num_max):
coef.append ( coefficient[j] )
expo.append ( exponent[j] )
ezfio.set_ao_basis_ao_coef(coef)
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
# MO
MoTag = res.determinants_mo_type
ezfio.set_mo_basis_mo_label('Orthonormalized')
MO_type = MoTag
allMOs = res.mo_sets[MO_type]
try:
closed = [ (allMOs[i].eigenvalue,i) for i in res.closed_mos ]
active = [ (allMOs[i].eigenvalue,i) for i in res.active_mos ]
virtual =[ (allMOs[i].eigenvalue,i) for i in res.virtual_mos ]
except:
closed = []
virtual = []
active = [ (allMOs[i].eigenvalue,i) for i in range(len(allMOs)) ]
# closed.sort()
# active.sort()
# virtual.sort()
closed = map( lambda x: x[1], closed)
active = map( lambda x: x[1], active)
virtual = map( lambda x: x[1], virtual)
MOindices = closed + active + virtual
MOs = []
for i in MOindices:
MOs.append(allMOs[i])
mo_tot_num = len(MOs)
while len(MOindices) < mo_tot_num:
MOindices.append(len(MOindices))
MOmap = list(MOindices)
for i in range(len(MOindices)):
MOmap[i] = MOindices.index(i)
energies = []
for i in xrange(mo_tot_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MO_type][i])
while len(OccNum) < mo_tot_num:
OccNum.append(0.)
MoMatrix = []
sym0 = [ i.sym for i in res.mo_sets[MO_type] ]
sym = [ i.sym for i in res.mo_sets[MO_type] ]
for i in xrange(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for i in xrange(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(MOs[0].vector)**2:
MoMatrix.append(0.)
mo = []
for i in MOindices:
mo.append(res.mo_sets[MoTag][i])
if len(mo) < mo_tot_num:
newmo = orbital()
newmo.eigenvalue = 0.
newmo.vector = [0. for i in range(mo_tot_num)]
newmo.vector[len(mo)] = 1.
while len(mo) < mo_tot_num:
mo.append(newmo)
Energies = [ m.eigenvalue for m in mo ]
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
if __name__ == '__main__':
# Check command line
det_threshold = 0.
if len(sys.argv) == 2:
State=0
elif len(sys.argv) == 3:
State=int(sys.argv[2])
else:
print "usage: "+sys.argv[0]+" file.out [state]"
sys.exit(2)
firstArg = sys.argv[1]
file = getFile(firstArg)
print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
filename = firstArg+".ezfio"
write_ezfioFile(file,filename)

2
src/CAS_SD/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/CAS_SD/README.rst
View File

@ -27,7 +27,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_

2
src/CID/NEEDED_MODULES
View File

@ -1,3 +1,3 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CID/README.rst
View File

@ -18,7 +18,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CID_SC2_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CID_SC2_selected/README.rst
View File

@ -24,7 +24,7 @@ Needed Modules
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CID_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CID_selected/README.rst
View File

@ -26,7 +26,7 @@ Needed Modules
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CIS/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CIS/README.rst
View File

@ -34,7 +34,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CISD/README.rst
View File

@ -18,7 +18,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD_SC2_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CISD_SC2_selected/README.rst
View File

@ -24,7 +24,7 @@ Needed Modules
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CISD_selected/README.rst
View File

@ -32,7 +32,7 @@ Needed Modules
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/DDCI_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/DDCI_selected/README.rst
View File

@ -22,7 +22,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_

0
src/Dets/ASSUMPTIONS.rst → src/Determinants/ASSUMPTIONS.rst
View File

103
src/Determinants/EZFIO.cfg Normal file
View File

@ -0,0 +1,103 @@
[N_states]
type: States_number
doc: Number of states to consider
interface: input
default: 1
[N_det_max_jacobi]
type: Strictly_positive_int
doc: Maximum number of determinants diagonalized by Jacobi
interface: input
default: 1000
[read_wf]
type: logical
doc: If true, read the wave function from the EZFIO file
interface: input
default: False
[only_single_double_dm]
type: logical
doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
interface: input
default: False
[s2_eig]
type: logical
doc: Force the wave function to be an eigenfunction of S^2
interface: input
default: False
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the norm)
interface: input
default: 0.99
[threshold_selectors]
type: Threshold
doc: Thresholds on selectors (fraction of the norm)
interface: input
default: 0.999
# Only create the ezfio_config, (no Input_* and no PROVIDER)
[n_states_diag]
type: integer
doc: n_states_diag
interface: Ocaml
[n_int]
interface: OCaml
doc: n_int
type: N_int_number
[bit_kind]
interface: OCaml
doc: bit_kind
type: Bit_kind
[mo_label]
interface: OCaml
doc: o_label
type: character*(64)
[n_det]
interface: OCaml
doc: n_det
type: integer
[psi_coef]
interface: OCaml
doc: psi_coef
type: double precision
size: (determinants_n_det,determinants_n_states)
[psi_det]
interface: OCaml
doc: psi_det
type: integer*8
size: (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
[det_num]
interface: OCaml
doc: det_num
type: integer
[det_occ]
interface: OCaml
doc: det_occ
type: integer
size: (electrons_elec_alpha_num,determinants_det_num,2)
[det_coef]
interface: OCaml
doc: det_coef
type: double precision
size: (determinants_det_num)
[expected_s2]
interface: OCaml
doc: expcted_s2
type: double precision

0
src/Dets/H_apply.irp.f → src/Determinants/H_apply.irp.f
View File

0
src/Dets/H_apply_template.f → src/Determinants/H_apply_template.f
View File

0
src/Dets/Makefile → src/Determinants/Makefile
View File

0
src/Dets/NEEDED_MODULES → src/Determinants/NEEDED_MODULES
View File

376
src/Dets/README.rst → src/Determinants/README.rst
View File

@ -49,26 +49,26 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L100>`_
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L100>`_
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
after calling this function.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L187>`_
Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L15>`_
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L16>`_
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L16>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L48>`_
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_
Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br
dets_in : bitmasks corresponding to determinants
@ -84,32 +84,25 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L155>`_
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L155>`_
Undocumented
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L253>`_
Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
If true, det is not in ref
If false, det may be in ref
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
Return an integer*8 corresponding to a determinant index for searching
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L48>`_
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L48>`_
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L34>`_
True if the determinant ``det`` is in the wave function
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
Min and max values of the integers of the keys of the reference
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L17>`_
Return an integer*8 corresponding to a determinant index for searching
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/create_excitations.irp.f#L1>`_
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
on key_in
ispin = 1 == alpha
@ -117,13 +110,13 @@ Documentation
i_ok = 1 == the excitation is possible
i_ok = -1 == the excitation is not possible
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L382>`_
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L372>`_
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
@ -141,7 +134,7 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L68>`_
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -161,55 +154,49 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
Max number of Davidson iterations
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L164>`_
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L164>`_
One-body density matrix
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L1>`_
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L1>`_
Alpha and beta one-body density matrix for each state
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L2>`_
Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L80>`_
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L81>`_
Alpha and beta one-body density matrix for each state
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L172>`_
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L172>`_
rho(alpha) - rho(beta)
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L196>`_
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L196>`_
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L180>`_
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L207>`_
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L207>`_
Weights in the state-average calculation of the density matrix
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
Computes the SVD of the Alpha x Beta determinant coefficient matrix
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L426>`_
Returns a determinant with only the 3 highest electrons
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
Create a wave function from all possible alpha x beta determinants
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
Returns an integer*8 as :
.br
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
@ -220,191 +207,158 @@ Documentation
in descending order
.br
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L32>`_
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L32>`_
Maximum degree of excitation in the wf
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
Number of determinants in the wave function
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
Unique alpha determinants
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
Unique beta determinants
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L276>`_
Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L432>`_
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L306>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L230>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L431>`_
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L305>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L336>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
List of alpha determinants of psi_det
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
Unique alpha determinants
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
List of beta determinants of psi_det
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
Unique beta determinants
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_
Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L335>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
SVD wave function
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
SVD wave function
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
SVD wave function
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L583>`_
Reads the determinants from the EZFIO file
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L630>`_
Save the wave function into the EZFIO file
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L649>`_
Save the wave function into the EZFIO file
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L937>`_
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L640>`_
Save the wave function into the EZFIO file
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L600>`_
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L474>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L349>`_
Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave
function.
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
Return an integer*8 corresponding to a determinant index for searching
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L40>`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
for a given couple of hole/particle excitations i.
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L31>`_
Number of double excitation bitmasks
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
Number of single excitation bitmasks
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L17>`_
single_exc_bitmask(:,1,i) is the bitmask for holes
single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L37>`_
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L38>`_
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
N_states lowest eigenvalues of the CI matrix
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
Diagonalization algorithm (Davidson or Lapack)
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L96>`_
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L96>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L27>`_
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L26>`_
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L26>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
N_states_diag lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L46>`_
Replace the coefficients of the CI states_diag by the coefficients of the
eigenstates of the CI matrix
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
convergence of the correlation energy of SC2 iterations
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L2>`_
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L3>`_
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L1>`_
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
Eigenvectors/values of the CI matrix
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_mono.irp.f#L59>`_
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L59>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/excitations_utils.irp.f#L1>`_
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
Undocumented
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H
.br
returns the array idx which contains the index of the
@ -415,7 +369,7 @@ Documentation
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L163>`_
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
@ -424,7 +378,7 @@ Documentation
idx(0) is the number of determinants that interact with key1
key1 should come from psi_det_sorted_ab.
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L293>`_
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
@ -433,7 +387,7 @@ Documentation
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L392>`_
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
standard filter_connected_i_H_psi but returns in addition
.br
the array of the index of the non connected determinants to key1
@ -444,7 +398,7 @@ Documentation
.br
to repeat the excitations
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
@ -453,197 +407,197 @@ Documentation
.br
Determinants are taken from the psi_det_sorted_ab array
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/guess_triplet.irp.f#L1>`_
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
Undocumented
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L2>`_
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
Transform a determinant to an occupation pattern
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L251>`_
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L251>`_
Undocumented
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L143>`_
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L143>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L42>`_
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L42>`_
Generate all possible determinants for a give occ_pattern
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L20>`_
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L20>`_
Number of possible determinants for a given occ_pattern
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L142>`_
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L142>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L102>`_
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L102>`_
Undocumented
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/options.irp.f#L40>`_
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
Number of states to consider for the diagonalization
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L1>`_
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_beginer_determinants.irp.f#L1>`_
Undocumented
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L7>`_
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_beginer_determinants.irp.f#L7>`_
Undocumented
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L5>`_
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L62>`_
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L62>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L6>`_
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L6>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L63>`_
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L3>`_
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L4>`_
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L4>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L47>`_
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L47>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L46>`_
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L46>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L60>`_
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L60>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L61>`_
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L61>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L100>`_
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L100>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L99>`_
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L99>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L5>`_
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
Energy of the reference bitmask used in Slater rules
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L3>`_
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L3>`_
Energy of the reference bitmask used in Slater rules
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L2>`_
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L2>`_
Energy of the reference bitmask used in Slater rules
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L4>`_
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
Energy of the reference bitmask used in Slater rules
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L1>`_
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L1>`_
Energy of the reference bitmask used in Slater rules
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L48>`_
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
Expected value of S2 : S*(S+1)
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L82>`_
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
Undocumented
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L67>`_
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
array of the averaged values of the S^2 operator on the various states
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L36>`_
z component of the Spin
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L37>`_
z component of the Spin
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L266>`_
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L266>`_
Undocumented
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L1>`_
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L1>`_
Undocumented
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L1>`_
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L1>`_
Undocumented
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L48>`_
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_qmcchem.irp.f#L48>`_
Undocumented
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L962>`_
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_
Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1007>`_
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1007>`_
Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1139>`_
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1139>`_
Build connection proxy between determinants
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L900>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L900>`_
Computes <i|H|i>
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
Returns the two excitation operators between two doubly excited determinants and the phase
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
Returns the excitation operators between two determinants and the phase
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1>`_
Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L816>`_
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L816>`_
Applies get_excitation_degree to an array of determinants
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1055>`_
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1055>`_
Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1071>`_
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
Returns <i|H|j> where i and j are determinants
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L492>`_
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L631>`_
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L631>`_
<key|H|psi> for the various Nstates
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L713>`_
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L713>`_
<key|H|psi> for the various Nstate
.br
returns in addition
@ -656,7 +610,7 @@ Documentation
.br
to repeat the excitations
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L760>`_
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L760>`_
<key|H|psi> for the various Nstate
.br
returns in addition
@ -669,19 +623,73 @@ Documentation
.br
to repeat the excitations
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L666>`_
<key|H|psi> for the various Nstates
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1131>`_
Number of integers to represent the connections between determinants
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L1>`_
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L473>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L528>`_
Create a wave function from all possible alpha x beta determinants
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L131>`_
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L212>`_
Returns the index of the determinant in the ``psi_det_beta_unique`` array
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L54>`_
Unique alpha determinants
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L91>`_
Unique beta determinants
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L25>`_
List of alpha determinants of psi_det
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L53>`_
Unique alpha determinants
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L39>`_
List of beta determinants of psi_det
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L90>`_
Unique beta determinants
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L568>`_
SVD wave function
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L569>`_
SVD wave function
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L570>`_
SVD wave function
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L457>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L398>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L397>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L396>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
Return an integer*8 corresponding to a determinant index for searching
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L294>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
Undocumented
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/utils.irp.f#L1>`_
H matrix on the basis of the slater determinants defined by psi_det

32
src/Dets/SC2.irp.f → src/Determinants/SC2.irp.f
View File

@ -43,10 +43,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),&
index_double(sze), degree_exc(sze), hij_double(sze))
call write_time(output_Dets)
write(output_Dets,'(A)') ''
write(output_Dets,'(A)') 'CISD SC2'
write(output_Dets,'(A)') '========'
call write_time(output_determinants)
write(output_determinants,'(A)') ''
write(output_determinants,'(A)') 'CISD SC2'
write(output_determinants,'(A)') '========'
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,N_st, &
!$OMP H_jj_ref,Nint,dets_in,u_in) &
@ -175,7 +175,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
enddo
deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
else
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_determinants)
endif
e_corr_double = 0.d0
@ -184,18 +184,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
e_corr_double += e_corr_array(i)
enddo
write(output_Dets,'(A,I3)') 'SC2 Iteration ', iter
write(output_Dets,'(A)') '------------------'
write(output_Dets,'(A)') ''
write(output_Dets,'(A)') '===== ================'
write(output_Dets,'(A)') 'State Energy '
write(output_Dets,'(A)') '===== ================'
write(output_determinants,'(A,I3)') 'SC2 Iteration ', iter
write(output_determinants,'(A)') '------------------'
write(output_determinants,'(A)') ''
write(output_determinants,'(A)') '===== ================'
write(output_determinants,'(A)') 'State Energy '
write(output_determinants,'(A)') '===== ================'
do i=1,N_st
write(output_Dets,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
write(output_determinants,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
enddo
write(output_Dets,'(A)') '===== ================'
write(output_Dets,'(A)') ''
call write_double(output_Dets,(e_corr_double - e_corr_double_before),&
write(output_determinants,'(A)') '===== ================'
write(output_determinants,'(A)') ''
call write_double(output_determinants,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < convergence
converged = converged .or. abort_here
@ -206,7 +206,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
enddo
call write_time(output_Dets)
call write_time(output_determinants)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)

67
src/Dets/connected_to_ref.irp.f → src/Determinants/connected_to_ref.irp.f
View File

@ -162,7 +162,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
integer :: N_past
integer :: i, l
integer :: degree_x2
logical :: det_is_not_or_may_be_in_ref, t
logical :: t
double precision :: hij_elec
! output : 0 : not connected
@ -260,7 +260,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
integer :: N_past
integer :: i, l
integer :: degree_x2
logical :: det_is_not_or_may_be_in_ref, t
logical :: t
double precision :: hij_elec
! output : 0 : not connected
@ -355,66 +355,3 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
end
logical function det_is_not_or_may_be_in_ref(key,Nint)
use bitmasks
implicit none
BEGIN_DOC
! If true, det is not in ref
! If false, det may be in ref
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer(bit_kind) :: key_int
integer*1 :: key_short(bit_kind)
!DIR$ ATTRIBUTES ALIGN : 32 :: key_short
equivalence (key_int,key_short)
integer :: i, ispin, k
det_is_not_or_may_be_in_ref = .False.
do ispin=1,2
do i=1,Nint
key_int = key(i,ispin)
do k=1,bit_kind
det_is_not_or_may_be_in_ref = &
det_is_not_or_may_be_in_ref .or. &
key_pattern_not_in_ref(key_short(k), i, ispin)
enddo
if(det_is_not_or_may_be_in_ref) then
return
endif
enddo
enddo
end
BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
use bitmasks
implicit none
BEGIN_DOC
! Min and max values of the integers of the keys of the reference
END_DOC
integer :: i, j, ispin
integer(bit_kind) :: key
integer*1 :: key_short(bit_kind)
equivalence (key,key_short)
integer :: idx, k
key_pattern_not_in_ref = .True.
do j=1,N_det
do ispin=1,2
do i=1,N_int
key = psi_det(i,ispin,j)
do k=1,bit_kind
key_pattern_not_in_ref( key_short(k), i, ispin ) = .False.
enddo
enddo
enddo
enddo
END_PROVIDER

0
src/Dets/create_excitations.irp.f → src/Determinants/create_excitations.irp.f
View File

0
src/Dets/davidson.irp.f → src/Determinants/davidson.irp.f
View File

0
src/Dets/density_matrix.irp.f → src/Determinants/density_matrix.irp.f
View File

0
src/Dets/det_svd.irp.f → src/Determinants/det_svd.irp.f
View File

303
src/Dets/determinants.irp.f → src/Determinants/determinants.irp.f
View File

@ -25,7 +25,7 @@ BEGIN_PROVIDER [ integer, N_det ]
else
N_det = 1
endif
call write_int(output_dets,N_det,'Number of determinants')
call write_int(output_determinants,N_det,'Number of determinants')
ASSERT (N_det > 0)
END_PROVIDER
@ -58,7 +58,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
psi_det_size = 1
endif
psi_det_size = max(psi_det_size,10000)
call write_int(output_dets,psi_det_size,'Dimension of the psi arrays')
call write_int(output_determinants,psi_det_size,'Dimension of the psi arrays')
END_PROVIDER
@ -294,132 +294,6 @@ END_PROVIDER
!==============================================================================!
! !
! Independent alpha/beta parts !
! !
!==============================================================================!
integer*8 function spin_det_search_key(det,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Return an integer*8 corresponding to a determinant index for searching
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det(Nint)
integer :: i
spin_det_search_key = det(1)
do i=2,Nint
spin_det_search_key = ieor(spin_det_search_key,det(i))
enddo
end
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of alpha determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_alpha(k,i) = psi_det(k,1,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of beta determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_beta(k,i) = psi_det(k,2,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
implicit none
BEGIN_DOC
! Unique alpha determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_alpha_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_alpha_unique += 1
do k=1,N_int
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
implicit none
BEGIN_DOC
! Unique beta determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_beta_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_beta_unique += 1
do k=1,N_int
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
!==============================================================================!
! !
! Sorting providers !
@ -700,177 +574,6 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
end
!==============================================================================!
! !
! Alpha x Beta Matrix !
! !
!==============================================================================!
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
psi_svd_matrix = 0.d0
do j=1,N_det_beta_unique
do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j)
enddo
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1) = psi_det_alpha_unique(k,i)
enddo
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
if (idx > 0) then
do k=1,N_states
psi_svd_matrix(i,j,k) = psi_coef_sorted_bit(idx,k)
enddo
endif
enddo
enddo
END_PROVIDER
subroutine create_wf_of_psi_svd_matrix
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
double precision :: norm(N_states)
call generate_all_alpha_beta_det_products
norm = 0.d0
do j=1,N_det_beta_unique
do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j)
enddo
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1) = psi_det_alpha_unique(k,i)
enddo
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
if (idx > 0) then
do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
norm(k) += psi_svd_matrix(i,j,k)
enddo
endif
enddo
enddo
do k=1,N_states
norm(k) = 1.d0/dsqrt(norm(k))
do i=1,N_det
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
enddo
enddo
psi_det = psi_det_sorted_bit
psi_coef = psi_coef_sorted_bit
TOUCH psi_det psi_coef
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
norm(1) = 0.d0
do i=1,N_det
norm(1) += psi_average_norm_contrib_sorted(i)
if (norm(1) >= 0.999999d0) then
exit
endif
enddo
N_det = min(i,N_det)
SOFT_TOUCH psi_det psi_coef N_det
end
subroutine generate_all_alpha_beta_det_products
implicit none
BEGIN_DOC
! Create a wave function from all possible alpha x beta determinants
END_DOC
integer :: i,j,k,l
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
integer(bit_kind), allocatable :: tmp_det(:,:,:)
logical, external :: is_in_wavefunction
allocate (tmp_det(N_int,2,N_det_alpha_unique))
do j=1,N_det_beta_unique
l = 1
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
enddo
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
l = l+1
endif
enddo
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, 1)
enddo
deallocate (tmp_det)
call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det
end
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! SVD wave function
END_DOC
integer :: lwork, info, istate
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
do istate = 1,N_states
copy(:,:) = psi_svd_matrix(:,:,istate)
lwork=-1
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
deallocate(work)
if (info /= 0) then
print *, irp_here//': error in det SVD'
stop 1
endif
integer :: i,j
do j=1,N_det_beta_unique
do i=1,N_det_beta_unique
psi_svd_beta(i,j,istate) = tmp(j,i)
enddo
enddo
deallocate(tmp,copy)
enddo
END_PROVIDER
!==============================================================================!
! !
! Read/write routines !
@ -1024,7 +727,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
enddo
call ezfio_set_determinants_psi_coef(psi_coef_save)
call write_int(output_dets,ndet,'Saved determinants')
call write_int(output_determinants,ndet,'Saved determinants')
call stop_progress
deallocate (psi_coef_save)
end

0
src/Dets/determinants_bitmasks.irp.f → src/Determinants/determinants_bitmasks.irp.f
View File

8
src/Dets/diagonalize_CI.irp.f → src/Determinants/diagonalize_CI.irp.f
View File

@ -23,12 +23,12 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
integer :: j
character*(8) :: st
call write_time(output_Dets)
call write_time(output_determinants)
do j=1,N_states_diag
CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
enddo
END_PROVIDER
@ -51,7 +51,7 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_Dets)
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
else if (diag_algorithm == "Lapack") then

4
src/Dets/diagonalize_CI_SC2.irp.f → src/Determinants/diagonalize_CI_SC2.irp.f
View File

@ -6,11 +6,11 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
integer :: j
character*(8) :: st
call write_time(output_Dets)
call write_time(output_determinants)
do j=1,N_states_diag
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_Dets,CI_SC2_energy(j),'Energy of state '//trim(st))
call write_double(output_determinants,CI_SC2_energy(j),'Energy of state '//trim(st))
enddo
END_PROVIDER

2
src/Dets/diagonalize_CI_mono.irp.f → src/Determinants/diagonalize_CI_mono.irp.f
View File

@ -16,7 +16,7 @@
if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors_mono,CI_electronic_energy, &
size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_Dets)
size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_determinants)
else if (diag_algorithm == "Lapack") then

0
src/Dets/excitations_utils.irp.f → src/Determinants/excitations_utils.irp.f
View File

0
src/Dets/filter_connected.irp.f → src/Determinants/filter_connected.irp.f
View File

0
src/Dets/guess_doublet.irp.f → src/Determinants/guess_doublet.irp.f
View File

0
src/Dets/guess_singlet.irp.f → src/Determinants/guess_singlet.irp.f
View File

0
src/Dets/guess_triplet.irp.f → src/Determinants/guess_triplet.irp.f
View File

2
src/Dets/occ_pattern.irp.f → src/Determinants/occ_pattern.irp.f
View File

@ -333,7 +333,7 @@ subroutine make_s2_eigenfunction
! enddo
! enddo
! !TODO DEBUG
call write_int(output_dets,N_det_new, 'Added deteminants for S^2')
call write_int(output_determinants,N_det_new, 'Added deteminants for S^2')
end

22
src/Determinants/options.irp.f Normal file
View File

@ -0,0 +1,22 @@
BEGIN_PROVIDER [ integer, N_states_diag ]
implicit none
BEGIN_DOC
! Number of states to consider for the diagonalization
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states_diag(has)
if (has) then
call ezfio_get_determinants_n_states_diag(N_states_diag)
else
N_states_diag = N_states
endif
call write_time(output_determinants)
call write_int(output_determinants, N_states_diag, &
'N_states_diag')
END_PROVIDER

0
src/Dets/program_beginer_determinants.irp.f → src/Determinants/program_beginer_determinants.irp.f
View File

2
src/Dets/psi_cas.irp.f → src/Determinants/psi_cas.irp.f
View File

@ -38,7 +38,7 @@ use bitmasks
enddo
endif
enddo
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
call write_int(output_determinants,N_det_cas, 'Number of determinants in the CAS')
END_PROVIDER

0
src/Dets/ref_bitmask.irp.f → src/Determinants/ref_bitmask.irp.f
View File

0
src/Dets/s2.irp.f → src/Determinants/s2.irp.f
View File

0
src/Dets/save_for_casino.irp.f → src/Determinants/save_for_casino.irp.f
View File

2
src/Dets/save_for_qmcchem.irp.f → src/Determinants/save_for_qmcchem.irp.f
View File

@ -32,7 +32,7 @@ subroutine save_dets_qmcchem
deallocate(occ_tmp)
! OMP END PARALLEL
call ezfio_set_determinants_det_occ(occ)
call write_int(output_dets,N_det,'Determinants saved for QMC')
call write_int(output_determinants,N_det,'Determinants saved for QMC')
deallocate(occ)
open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
write(31,'(I1)') 1

0
src/Dets/save_natorb.irp.f → src/Determinants/save_natorb.irp.f
View File

0
src/Dets/slater_rules.irp.f → src/Determinants/slater_rules.irp.f
View File

5
src/Dets/spindeterminants.ezfio_config → src/Determinants/spindeterminants.ezfio_config
View File

@ -1,12 +1,15 @@
spindeterminants
n_det_alpha integer
n_det_beta integer
n_det integer
n_int integer
bit_kind integer
n_states integer
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
psi_coef_matrix_rows integer (spindeterminants_n_det)
psi_coef_matrix_columns integer (spindeterminants_n_det)
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
n_svd_coefs integer
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)

615
src/Determinants/spindeterminants.irp.f Normal file
View File

@ -0,0 +1,615 @@
!==============================================================================!
! !
! Independent alpha/beta parts !
! !
!==============================================================================!
use bitmasks
integer*8 function spin_det_search_key(det,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Return an integer*8 corresponding to a determinant index for searching
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det(Nint)
integer :: i
spin_det_search_key = det(1)
do i=2,Nint
spin_det_search_key = ieor(spin_det_search_key,det(i))
enddo
end
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of alpha determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_alpha(k,i) = psi_det(k,1,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of beta determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_beta(k,i) = psi_det(k,2,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
implicit none
BEGIN_DOC
! Unique alpha determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_alpha_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_alpha_unique += 1
do k=1,N_int
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
implicit none
BEGIN_DOC
! Unique beta determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_beta_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_beta_unique += 1
do k=1,N_int
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
integer function get_index_in_psi_det_alpha_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
is_in_wavefunction = .False.
get_index_in_psi_det_alpha_unique = 0
ibegin = 1
iend = N_det_alpha_unique + 1
!DIR$ FORCEINLINE
det_ref = spin_det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
istep = ishft(iend-ibegin,-1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = ishft(iend-ibegin,-1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det_alpha_unique) then
return
endif
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
if (key(1) /= psi_det_alpha_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_alpha_unique(l,i)) then
is_in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_alpha_unique = i
return
endif
endif
i += 1
if (i > N_det_alpha_unique) then
return
endif
enddo
end
integer function get_index_in_psi_det_beta_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_beta_unique`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
is_in_wavefunction = .False.
get_index_in_psi_det_beta_unique = 0
ibegin = 1
iend = N_det_beta_unique + 1
!DIR$ FORCEINLINE
det_ref = spin_det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint)
istep = ishft(iend-ibegin,-1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = ishft(iend-ibegin,-1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det_beta_unique) then
return
endif
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
if (key(1) /= psi_det_beta_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_beta_unique(l,i)) then
is_in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_beta_unique = i
return
endif
endif
i += 1
if (i > N_det_beta_unique) then
return
endif
enddo
end
subroutine write_spindeterminants
use bitmasks
implicit none
integer*8, allocatable :: tmpdet(:,:)
integer :: N_int2
integer :: i,j,k
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
equivalence (det_8, det_bk)
N_int2 = (N_int*bit_kind)/8
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
call ezfio_set_spindeterminants_n_det(N_det)
call ezfio_set_spindeterminants_n_int(N_int)
call ezfio_set_spindeterminants_bit_kind(bit_kind)
call ezfio_set_spindeterminants_n_states(N_states)
allocate(tmpdet(N_int2,N_det_alpha_unique))
do i=1,N_det_alpha_unique
do k=1,N_int
det_bk(k) = psi_det_alpha_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
deallocate(tmpdet)
allocate(tmpdet(N_int2,N_det_beta_unique))
do i=1,N_det_beta_unique
do k=1,N_int
det_bk(k) = psi_det_beta_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
integer :: n_svd_coefs
double precision :: norm, f
f = 1.d0/dble(N_states)
norm = 1.d0
do n_svd_coefs=1,N_det_alpha_unique
do k=1,N_states
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
enddo
if (norm < 1.d-4) then
exit
endif
enddo
n_svd_coefs -= 1
call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
double precision, allocatable :: dtmp(:,:,:)
allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_alpha_unique
dtmp(i,j,k) = psi_svd_alpha(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
deallocate(dtmp)
allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_beta_unique
dtmp(i,j,k) = psi_svd_beta(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
deallocate(dtmp)
allocate(dtmp(n_svd_coefs,N_states,1))
do k=1,N_states
do j=1,n_svd_coefs
dtmp(j,k,1) = psi_svd_coefs(j,k)
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
deallocate(dtmp)
end
!==============================================================================!
! !
! Alpha x Beta Matrix !
! !
!==============================================================================!
BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k, l
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
PROVIDE psi_coef_sorted_bit
! l=0
! do j=1,N_det_beta_unique
! do k=1,N_int
! tmp_det(k,2) = psi_det_beta_unique(k,j)
! enddo
! do i=1,N_det_alpha_unique
! do k=1,N_int
! tmp_det(k,1) = psi_det_alpha_unique(k,i)
! enddo
! idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
! if (idx > 0) then
! l += 1
! psi_svd_matrix_rows(l) = i
! psi_svd_matrix_columns(l) = j
! do k=1,N_states
! psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
! enddo
! endif
! enddo
! enddo
! ASSERT (l == N_det)
integer, allocatable :: iorder(:), to_sort(:)
integer, external :: get_index_in_psi_det_alpha_unique
integer, external :: get_index_in_psi_det_beta_unique
allocate(iorder(N_det), to_sort(N_det))
do k=1,N_det
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
do l=1,N_states
psi_svd_matrix_values(k,l) = psi_coef(k,l)
enddo
psi_svd_matrix_rows(k) = i
psi_svd_matrix_columns(k) = j
to_sort(k) = N_det_alpha_unique * (j-1) + i
iorder(k) = k
enddo
call isort(to_sort, iorder, N_det)
call iset_order(psi_svd_matrix_rows,iorder,N_det)
call iset_order(psi_svd_matrix_columns,iorder,N_det)
call dset_order(psi_svd_matrix_values,iorder,N_det)
deallocate(iorder,to_sort)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k,istate
psi_svd_matrix = 0.d0
do k=1,N_det
i = psi_svd_matrix_rows(k)
j = psi_svd_matrix_columns(k)
do istate=1,N_states
psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
enddo
enddo
END_PROVIDER
subroutine create_wf_of_psi_svd_matrix
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
double precision :: norm(N_states)
call generate_all_alpha_beta_det_products
norm = 0.d0
do j=1,N_det_beta_unique
do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j)
enddo
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1) = psi_det_alpha_unique(k,i)
enddo
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
if (idx > 0) then
do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
norm(k) += psi_svd_matrix(i,j,k)
enddo
endif
enddo
enddo
do k=1,N_states
norm(k) = 1.d0/dsqrt(norm(k))
do i=1,N_det
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
enddo
enddo
psi_det = psi_det_sorted_bit
psi_coef = psi_coef_sorted_bit
TOUCH psi_det psi_coef
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
norm(1) = 0.d0
do i=1,N_det
norm(1) += psi_average_norm_contrib_sorted(i)
if (norm(1) >= 0.999999d0) then
exit
endif
enddo
N_det = min(i,N_det)
SOFT_TOUCH psi_det psi_coef N_det
end
subroutine generate_all_alpha_beta_det_products
implicit none
BEGIN_DOC
! Create a wave function from all possible alpha x beta determinants
END_DOC
integer :: i,j,k,l
integer :: idx, iproc
integer, external :: get_index_in_psi_det_sorted_bit
integer(bit_kind), allocatable :: tmp_det(:,:,:)
logical, external :: is_in_wavefunction
integer, external :: omp_get_thread_num
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP N_det) &
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
!$ iproc = omp_get_thread_num()
allocate (tmp_det(N_int,2,N_det_alpha_unique))
!$OMP DO
do j=1,N_det_beta_unique
l = 1
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
enddo
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
l = l+1
endif
enddo
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
enddo
!$OMP END DO NOWAIT
deallocate(tmp_det)
!$OMP END PARALLEL
deallocate (tmp_det)
call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det
end
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! SVD wave function
END_DOC
integer :: lwork, info, istate
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
do istate = 1,N_states
copy(:,:) = psi_svd_matrix(:,:,istate)
lwork=-1
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
deallocate(work)
if (info /= 0) then
print *, irp_here//': error in det SVD'
stop 1
endif
integer :: i,j
do j=1,N_det_beta_unique
do i=1,N_det_beta_unique
psi_svd_beta(i,j,istate) = tmp(j,i)
enddo
enddo
deallocate(tmp,copy)
enddo
END_PROVIDER

0
src/Dets/truncate_wf.irp.f → src/Determinants/truncate_wf.irp.f
View File

0
src/Dets/utils.irp.f → src/Determinants/utils.irp.f
View File

20
src/Dets/determinants.ezfio_config
View File

@ -1,20 +0,0 @@
determinants
n_int integer
bit_kind integer
mo_label character*(64)
n_det integer
n_states integer
n_states_diag integer
psi_coef double precision (determinants_n_det,determinants_n_states)
psi_det integer*8 (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
n_det_max_jacobi integer
threshold_generators double precision
threshold_selectors double precision
det_num integer
det_occ integer (electrons_elec_alpha_num,determinants_det_num,2)
det_coef double precision (determinants_det_num)
read_wf logical
expected_s2 double precision
s2_eig logical
only_single_double_dm logical

61
src/Dets/options.irp.f
View File

@ -1,61 +0,0 @@
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "integer" )
T.set_name ( "N_states" )
T.set_doc ( "Number of states to consider" )
T.set_ezfio_dir ( "determinants" )
T.set_ezfio_name( "N_states" )
T.set_output ( "output_dets" )
print T
T.set_name ( "N_det_max_jacobi" )
T.set_doc ( "Maximum number of determinants diagonalized by Jacobi" )
T.set_ezfio_name( "N_det_max_jacobi" )
print T
T.set_type ( "logical" )
T.set_name ( "read_wf" )
T.set_doc ( "If true, read the wave function from the EZFIO file" )
T.set_ezfio_name( "read_wf" )
T.set_output ( "output_dets" )
print T
T.set_type ( "logical" )
T.set_name ( "only_single_double_dm" )
T.set_doc ( "If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements" )
T.set_ezfio_name( "only_single_double_dm" )
T.set_output ( "output_dets" )
print T
T.set_name ( "s2_eig" )
T.set_doc ( "Force the wave function to be an eigenfunction of S^2" )
T.set_ezfio_name( "s2_eig" )
print T
END_SHELL
BEGIN_PROVIDER [ integer, N_states_diag ]
implicit none
BEGIN_DOC
! Number of states to consider for the diagonalization
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states_diag(has)
if (has) then
call ezfio_get_determinants_n_states_diag(N_states_diag)
else
N_states_diag = N_states
endif
call write_time(output_dets)
call write_int(output_dets, N_states_diag, &
'N_states_diag')
END_PROVIDER

91
src/Dets/spindeterminants.irp.f
View File

@ -1,91 +0,0 @@
subroutine write_spindeterminants
use bitmasks
implicit none
integer*8, allocatable :: tmpdet(:,:)
integer :: N_int2
integer :: i,j,k
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
equivalence (det_8, det_bk)
N_int2 = (N_int*bit_kind)/8
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
call ezfio_set_spindeterminants_n_int(N_int)
call ezfio_set_spindeterminants_bit_kind(bit_kind)
call ezfio_set_spindeterminants_n_states(N_states)
allocate(tmpdet(N_int2,N_det_alpha_unique))
do i=1,N_det_alpha_unique
do k=1,N_int
det_bk(k) = psi_det_alpha_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
deallocate(tmpdet)
allocate(tmpdet(N_int2,N_det_beta_unique))
do i=1,N_det_beta_unique
do k=1,N_int
det_bk(k) = psi_det_beta_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
integer :: n_svd_coefs
double precision :: norm, f
f = 1.d0/dble(N_states)
norm = 1.d0
do n_svd_coefs=1,N_det_alpha_unique
do k=1,N_states
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
enddo
if (norm < 1.d-6) then
exit
endif
enddo
n_svd_coefs -= 1
call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
double precision, allocatable :: dtmp(:,:,:)
allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_alpha_unique
dtmp(i,j,k) = psi_svd_alpha(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
deallocate(dtmp)
allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_beta_unique
dtmp(i,j,k) = psi_svd_beta(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
deallocate(dtmp)
allocate(dtmp(n_svd_coefs,N_states,1))
do k=1,N_states
do j=1,n_svd_coefs
dtmp(j,k,1) = psi_svd_coefs(j,k)
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
deallocate(dtmp)
end

2
src/FCIdump/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/FCIdump/README.rst
View File

@ -24,7 +24,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_

2
src/Full_CI/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/Full_CI/README.rst
View File

@ -27,7 +27,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_

2
src/Generators_CAS/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/Generators_CAS/README.rst
View File

@ -46,7 +46,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_

4
src/Generators_CAS/generators.irp.f
View File

@ -7,7 +7,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_DOC
integer :: i,k,l
logical :: good
call write_time(output_dets)
call write_time(output_determinants)
N_det_generators = 0
do i=1,N_det
do l=1,n_cas_bitmask
@ -28,7 +28,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
endif
enddo
N_det_generators = max(N_det_generators,1)
call write_int(output_dets,N_det_generators,'Number of generators')
call write_int(output_determinants,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]

2
src/Generators_full/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils

14
src/Generators_full/README.rst
View File

@ -11,25 +11,25 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L55>`_
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
Max degree of excitation (respect to HF) of the generators
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L15>`_
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L38>`_
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L26>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L37>`_
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L25>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L78>`_
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L66>`_
Memo to skip useless selectors
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L70>`_
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
Size of the select_max array
@ -43,7 +43,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

16
src/Generators_full/generators.irp.f
View File

@ -1,17 +1,5 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "double precision" )
T.set_name ( "threshold_generators" )
T.set_doc ( "Percentage of the norm of the state-averaged wave function to consider for the generators" )
T.set_ezfio_dir ( "determinants" )
T.set_ezfio_name( "threshold_generators" )
T.set_output ( "output_dets" )
print T
END_SHELL
BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
@ -20,7 +8,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_DOC
integer :: i
double precision :: norm
call write_time(output_dets)
call write_time(output_determinants)
norm = 0.d0
N_det_generators = N_det
do i=1,N_det
@ -31,7 +19,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
endif
enddo
N_det_generators = max(N_det_generators,1)
call write_int(output_dets,N_det_generators,'Number of generators')
call write_int(output_determinants,N_det_generators,'Number of generators')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]

2
src/Generators_restart/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/Generators_restart/generators.irp.f
View File

@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = N_det
ifirst = 1
endif
call write_int(output_dets,N_det_generators,'Number of generators')
call write_int(output_determinants,N_det_generators,'Number of generators')
END_PROVIDER

2
src/MP2/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/MP2/README.rst
View File

@ -22,7 +22,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/MRCC/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/MRCC/README.rst
View File

@ -11,7 +11,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_

4
src/MRCC/mrcc_utils.irp.f
View File

@ -94,7 +94,7 @@ END_PROVIDER
stop 'use Lapack'
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants)
else if (diag_algorithm == "Lapack") then
@ -137,7 +137,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
integer :: j
character*(8) :: st
call write_time(output_Dets)
call write_time(output_determinants)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
enddo

30
src/Makefile.config.ifort
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@ -1,30 +0,0 @@
OPENMP =1
PROFILE =0
DEBUG = 0
IRPF90_FLAGS+= --align=32
FC = ifort -g
FCFLAGS=
FCFLAGS+= -axAVX,SSE4.2
FCFLAGS+= -O2
FCFLAGS+= -ip
FCFLAGS+= -opt-prefetch
FCFLAGS+= -ftz
MKL=-mkl=parallel
ifeq ($(PROFILE),1)
FC += -p -g
CXX += -pg
endif
ifeq ($(OPENMP),1)
FC += -openmp
IRPF90_FLAGS += --openmp
CXX += -fopenmp
endif
ifeq ($(DEBUG),1)
FC += -C -traceback -fpe0
IRPF90_FLAGS += -a
#FCFLAGS =-O0
endif

2
src/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC

2
src/Output/NEEDED_MODULES
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@ -1 +1 @@
Utils
Utils Ezfio_files

1
src/Output/README.rst
View File

@ -32,6 +32,7 @@ Needed Modules
.. NEEDED_MODULES file.
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation
=============

2
src/Output/output.irp.f
View File

@ -19,7 +19,7 @@ BEGIN_SHELL [ /bin/bash ]
BEGIN_DOC
! Output file for $NAME
END_DOC
PROVIDE output_wall_time_0 output_cpu_time_0
PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename
integer :: getUnitAndOpen
call ezfio_set_output_empty(.False.)
IRP_IF COARRAY

2
src/Perturbation/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils

2
src/Perturbation/selection.irp.f
View File

@ -135,7 +135,7 @@ subroutine remove_small_contributions
if (N_removed > 0) then
N_det = N_det - N_removed
SOFT_TOUCH N_det psi_det psi_coef
call write_int(output_dets,N_removed, 'Removed determinants')
call write_int(output_determinants,N_removed, 'Removed determinants')
endif
end

5
src/Properties/EZFIO.cfg Normal file
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@ -0,0 +1,5 @@
[z_one_point]
type: double precision
doc: z point on which the integrated delta rho is calculated
interface: input
default: 3.9

2
src/Properties/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

13
src/Properties/options.irp.f
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@ -1,13 +0,0 @@
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "double precision" )
T.set_name ( "z_one_point" )
T.set_doc ( "z point on which the integrated delta rho is calculated" )
T.set_ezfio_dir ( "properties" )
T.set_ezfio_name( "z_one_point" )
T.set_output ( "output_full_ci" )
print T
END_SHELL

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