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Merge pull request #10 from TApplencourt/master

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Merge with master
This commit is contained in:
Thomas Applencourt 2015-04-21 18:00:32 +02:00
commit 2090015c61
108 changed files with 2106 additions and 1315 deletions
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30
data/ezfio_defaults/WILL_BE_DELETED.ezfio_default
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@ -1,19 +1,19 @@
bielec_integrals bielec_integrals
read_ao_integrals False read_ao_integrals false
read_mo_integrals False read_mo_integrals false
write_ao_integrals False write_ao_integrals false
write_mo_integrals False write_mo_integrals false
threshold_ao 1.e-15 threshold_ao 1.e-15
threshold_mo 1.e-15 threshold_mo 1.e-15
direct False direct false
cis_dressed cis_dressed
n_state_cis 10 n_state_cis 10
n_core_cis 0 n_core_cis 0
n_act_cis mo_basis_mo_tot_num n_act_cis mo_basis_mo_tot_num
mp2_dressing False mp2_dressing false
standard_doubles True standard_doubles true
en_2_2 False en_2_2 false
determinants determinants
n_states 1 n_states 1
@ -21,27 +21,27 @@ determinants
n_det_max_jacobi 1000 n_det_max_jacobi 1000
threshold_generators 0.99 threshold_generators 0.99
threshold_selectors 0.999 threshold_selectors 0.999
read_wf False read_wf false
s2_eig False s2_eig false
only_single_double_dm False only_single_double_dm false
full_ci full_ci
n_det_max_fci 10000 n_det_max_fci 10000
n_det_max_fci_property 50000 n_det_max_fci_property 50000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
var_pt2_ratio 0.75 var_pt2_ratio 0.75
cas_sd cas_sd
n_det_max_cas_sd 100000 n_det_max_cas_sd 100000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
var_pt2_ratio 0.75 var_pt2_ratio 0.75
all_singles all_singles
n_det_max_fci 50000 n_det_max_fci 50000
pt2_max 1.e-8 pt2_max 1.e-8
do_pt2_end False do_pt2_end false
hartree_fock hartree_fock
n_it_scf_max 200 n_it_scf_max 200
@ -55,7 +55,7 @@ cisd_selected
cisd_sc2_selected cisd_sc2_selected
n_det_max_cisd_sc2 10000 n_det_max_cisd_sc2 10000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
properties properties
z_one_point 3.9 z_one_point 3.9

9
data/ezfio_defaults/determinants.ezfio_default
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@ -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
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@ -4,7 +4,7 @@ open Core.Std;;
include Input_ao_basis;; include Input_ao_basis;;
include Input_bitmasks;; include Input_bitmasks;;
include Input_determinants;; include Input_determinants_by_hand;;
include Input_electrons;; include Input_electrons;;
include Input_mo_basis;; include Input_mo_basis;;
include Input_nuclei;; 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 Qputils;;
open Core.Std;; open Core.Std;;
module Determinants : sig module Determinants_by_hand : sig
type t = type t =
{ n_int : N_int_number.t; { n_int : N_int_number.t;
bit_kind : Bit_kind.t; bit_kind : Bit_kind.t;
mo_label : MO_label.t;
n_det : Det_number.t; n_det : Det_number.t;
n_states : States_number.t; n_states : States_number.t;
n_states_diag : 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; expected_s2 : Positive_float.t;
s2_eig : bool;
psi_coef : Det_coef.t array; psi_coef : Det_coef.t array;
psi_det : Determinant.t array; psi_det : Determinant.t array;
} with sexp } with sexp
@ -28,16 +22,10 @@ end = struct
type t = type t =
{ n_int : N_int_number.t; { n_int : N_int_number.t;
bit_kind : Bit_kind.t; bit_kind : Bit_kind.t;
mo_label : MO_label.t;
n_det : Det_number.t; n_det : Det_number.t;
n_states : States_number.t; n_states : States_number.t;
n_states_diag : 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; expected_s2 : Positive_float.t;
s2_eig : bool;
psi_coef : Det_coef.t array; psi_coef : Det_coef.t array;
psi_det : Determinant.t array; psi_det : Determinant.t array;
} with sexp } with sexp
@ -77,22 +65,6 @@ end = struct
|> Ezfio.set_determinants_bit_kind |> 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 () = let read_n_det () =
if not (Ezfio.has_determinants_n_det ()) then if not (Ezfio.has_determinants_n_det ()) then
Ezfio.set_determinants_n_det 1 Ezfio.set_determinants_n_det 1
@ -138,67 +110,6 @@ end = struct
Ezfio.set_determinants_n_states_diag (max n_states n) 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 () = let read_expected_s2 () =
if not (Ezfio.has_determinants_expected_s2 ()) then if not (Ezfio.has_determinants_expected_s2 ()) then
begin begin
@ -219,19 +130,6 @@ end = struct
|> Ezfio.set_determinants_expected_s2 |> 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 () = let read_psi_coef () =
if not (Ezfio.has_determinants_psi_coef ()) then if not (Ezfio.has_determinants_psi_coef ()) then
begin begin
@ -315,16 +213,10 @@ end = struct
Some Some
{ n_int = read_n_int () ; { n_int = read_n_int () ;
bit_kind = read_bit_kind () ; bit_kind = read_bit_kind () ;
mo_label = read_mo_label () ;
n_det = read_n_det () ; n_det = read_n_det () ;
n_states = read_n_states () ; n_states = read_n_states () ;
n_states_diag = read_n_states_diag () ; 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 () ; expected_s2 = read_expected_s2 () ;
s2_eig = read_s2_eig () ;
psi_coef = read_psi_coef () ; psi_coef = read_psi_coef () ;
psi_det = read_psi_det () ; psi_det = read_psi_det () ;
} }
@ -334,31 +226,19 @@ end = struct
let write { n_int ; let write { n_int ;
bit_kind ; bit_kind ;
mo_label ;
n_det ; n_det ;
n_states ; n_states ;
n_states_diag ; n_states_diag ;
n_det_max_jacobi ;
threshold_generators ;
threshold_selectors ;
read_wf ;
expected_s2 ; expected_s2 ;
s2_eig ;
psi_coef ; psi_coef ;
psi_det ; psi_det ;
} = } =
write_n_int n_int ; write_n_int n_int ;
write_bit_kind bit_kind; write_bit_kind bit_kind;
write_mo_label mo_label;
write_n_det n_det; write_n_det n_det;
write_n_states n_states; write_n_states n_states;
write_n_states_diag ~n_states:n_states n_states_diag; 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_expected_s2 expected_s2;
write_s2_eig s2_eig;
write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states; 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; write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
;; ;;
@ -399,35 +279,17 @@ end = struct
|> String.concat_array ~sep:"\n" |> String.concat_array ~sep:"\n"
in in
Printf.sprintf " 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. Force the selected wave function to be an eigenfunction of S^2.
If true, input the expected value of S^2 :: If true, input the expected value of S^2 ::
s2_eig = %s
expected_s2 = %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 Number of requested states, and number of states used for the
Davidson diagonalization :: Davidson diagonalization ::
n_states = %s n_states = %s
n_states_diag = %s n_states_diag = %s
Maximum size of the Hamiltonian matrix that will be fully diagonalized ::
n_det_max_jacobi = %s
Number of determinants :: Number of determinants ::
n_det = %s n_det = %s
@ -436,15 +298,9 @@ Determinants ::
%s %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.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 |> States_number.to_string)
(b.n_states_diag |> 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) (b.n_det |> Det_number.to_string)
det_text det_text
|> Rst_string.of_string |> Rst_string.of_string
@ -456,31 +312,19 @@ Determinants ::
Printf.sprintf " Printf.sprintf "
n_int = %s n_int = %s
bit_kind = %s bit_kind = %s
mo_label = \"%s\"
n_det = %s n_det = %s
n_states = %s n_states = %s
n_states_diag = %s n_states_diag = %s
n_det_max_jacobi = %s
threshold_generators = %s
threshold_selectors = %s
read_wf = %s
expected_s2 = %s expected_s2 = %s
s2_eig = %s
psi_coef = %s psi_coef = %s
psi_det = %s psi_det = %s
" "
(b.n_int |> N_int_number.to_string) (b.n_int |> N_int_number.to_string)
(b.bit_kind |> Bit_kind.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_det |> Det_number.to_string)
(b.n_states |> States_number.to_string) (b.n_states |> States_number.to_string)
(b.n_states_diag |> 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.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 (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
|> String.concat ~sep:", ") |> String.concat ~sep:", ")
(b.psi_det |> Array.to_list |> List.map ~f:(Determinant.to_string (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 -- \ rm -rf -- \
IRPF90_temp IRPF90_man Makefile.depend $(cat NEEDED_MODULES) include \ 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 ]] 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 Take a string, if is a bool return the conversion into
fortran and ocaml. fortran and ocaml.
""" """
if "true" in str_.lower(): if "true" in str_.strip().lower():
return Type(None, "true", ".True.") return Type(None, "true", ".True.")
elif "false" in str_.lower(): elif "false" in str_.strip().lower():
return Type(None, "false", ".False") return Type(None, "false", ".False")
else: else:
raise TypeError raise TypeError
@ -112,6 +112,8 @@ def get_type_dict():
# ~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~ #
fancy_type['integer'] = Type(None, "int", "integer") 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['int'] = Type(None, "int", "integer")
fancy_type['float'] = Type(None, "float", "double precision") 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['bool'] = Type(None, "bool", "logical")
fancy_type['character*(32)'] = Type(None, "string", "character*(32)") 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)") 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_name : Will be the name of the file
- ezfio_dir : Will be the folder who containt the ezfio_name - ezfio_dir : Will be the folder who containt the ezfio_name
* /ezfio_dir/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 - interface : The provider is a imput or a output
- default : The default value /!\ stored in a Type named type! - default : The default value /!\ stored in a Type named type!
if interface == output if interface == output
@ -216,7 +218,7 @@ def get_dict_config_file(config_file_path, module_lower):
d = defaultdict(dict) d = defaultdict(dict)
l_info_required = ["doc", "interface"] 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 # # 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() pvd = section.lower()
# Create the dictionary who containt the value per default # Create the dictionary who containt the value per default
d_default = {"ezfio_name": pvd} d_default = {"ezfio_name": pvd,
"ezfio_dir": module_lower}
# Set the ezfio_dir
d[pvd]["ezfio_dir"] = module_lower
# Check if type if avalaible # Check if type if avalaible
type_ = config_file.get(section, "type") 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] d[pvd][option] = d_default[option]
# If interface is input we need a default value information # If interface is input we need a default value information
if d[pvd]["interface"] == "input": if d[pvd]["interface"].lower() == "input":
try: try:
default_raw = config_file.get(section, "default") default_raw = config_file.get(section, "default")
except ConfigParser.NoOptionError: except ConfigParser.NoOptionError:
@ -294,6 +294,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
default default
size} size}
create the a list who containt all the code for the provider create the a list who containt all the code for the provider
output = output_dict_info['ezfio_dir'
return [code, ...] return [code, ...]
""" """
from ezfio_generate_provider import EZFIO_Provider 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 #!/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 sys
import os
# If type in **kwargs # If type in **kwargs
from ei_handler import Type from ei_handler import Type

2
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -45,7 +45,7 @@ END_PROVIDER
self.set_write() self.set_write()
for v in self.values: for v in self.values:
if not v: 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 print >>sys.stderr, msg
sys.exit(1) sys.exit(1)
return self.data % self.__dict__ 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)

24
scripts/ezfio_interface/qp_edit_template
View File

@ -4,14 +4,16 @@ open Core.Std;;
(** Interactive editing of the input. (** 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 *) (** Keywords used to define input sections *)
type keyword = type keyword =
| Ao_basis | Ao_basis
| Determinants | Determinants_by_hand
| Electrons | Electrons
| Mo_basis | Mo_basis
| Nuclei | Nuclei
@ -20,11 +22,11 @@ type keyword =
let keyword_to_string = function let keyword_to_string = function
| Ao_basis -> "AO basis" | Ao_basis -> "AO basis"
| Determinants -> "Determinants" | Determinants_by_hand -> "Determinants_by_hand"
| Electrons -> "Electrons" | Electrons -> "Electrons"
| Mo_basis -> "MO basis" | Mo_basis -> "MO basis"
| Nuclei -> "Molecule" | Nuclei -> "Molecule"
{keywords_to_string} {keywords_to_string}
;; ;;
@ -72,8 +74,8 @@ let get s =
f Nuclei.(read, to_rst) f Nuclei.(read, to_rst)
| Ao_basis -> | Ao_basis ->
f Ao_basis.(read, to_rst) f Ao_basis.(read, to_rst)
| Determinants -> | Determinants_by_hand ->
f Determinants.(read, to_rst) f Determinants_by_hand.(read, to_rst)
{section_to_rst} {section_to_rst}
end end
with with
@ -114,7 +116,7 @@ let set str s =
match s with match s with
{write} {write}
| Electrons -> write Electrons.(of_rst, write) s | 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 | Nuclei -> write Nuclei.(of_rst, write) s
| Ao_basis -> () (* TODO *) | Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *) | Mo_basis -> () (* TODO *)
@ -162,7 +164,7 @@ let run check_only ezfio_filename =
Electrons ; Electrons ;
{tasks} {tasks}
Mo_basis; Mo_basis;
Determinants ; Determinants_by_hand ;
] ]
in in

18
scripts/ezfio_with_default.py
View File

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

12
scripts/generate_h_apply.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python #!/usr/bin/env python
import os 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() template = file.read()
file.close() file.close()
@ -104,7 +104,7 @@ class H_apply(object):
endif endif
SOFT_TOUCH psi_det psi_coef N_det 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'""" 100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
self.data = s self.data = s
@ -211,9 +211,9 @@ class H_apply(object):
delta_pt2(k) = 0.d0 delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0 pt2_old(k) = 0.d0
enddo 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' '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"] = """ self.data["printout_now"] = """
do k=1,N_st 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), & i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/(norm_psi(k)*norm_psi(k)), & pt2(k)/(norm_psi(k)*norm_psi(k)), &
wall_1-wall_0 wall_1-wall_0
@ -258,7 +258,7 @@ class H_apply(object):
! SOFT_TOUCH psi_det psi_coef N_det ! SOFT_TOUCH psi_det psi_coef N_det
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0 selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
selection_criterion = selection_criterion_min 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"] = """ self.data["keys_work"] = """
e_2_pert_buffer = 0.d0 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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CID_SC2_selected/NEEDED_MODULES
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@ -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
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@ -24,7 +24,7 @@ Needed Modules
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_ * `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CID_selected/NEEDED_MODULES
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@ -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
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@ -26,7 +26,7 @@ Needed Modules
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CIS/NEEDED_MODULES
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@ -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
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@ -34,7 +34,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD/NEEDED_MODULES
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@ -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
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@ -18,7 +18,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD_SC2_selected/NEEDED_MODULES
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@ -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
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@ -24,7 +24,7 @@ Needed Modules
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_ * `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/CISD_selected/NEEDED_MODULES
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@ -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
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@ -32,7 +32,7 @@ Needed Modules
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

2
src/DDCI_selected/NEEDED_MODULES
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@ -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
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@ -22,7 +22,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_

0
src/Dets/ASSUMPTIONS.rst → src/Determinants/ASSUMPTIONS.rst
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103
src/Determinants/EZFIO.cfg Normal file
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@ -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
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0
src/Dets/H_apply_template.f → src/Determinants/H_apply_template.f
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0
src/Dets/Makefile → src/Determinants/Makefile
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0
src/Dets/NEEDED_MODULES → src/Determinants/NEEDED_MODULES
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376
src/Dets/README.rst → src/Determinants/README.rst
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@ -49,26 +49,26 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. 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 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 function.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched 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 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. Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines. 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. Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines. 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 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) CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -84,32 +84,25 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal 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 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 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>`_ `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
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>`_
Return an integer*8 corresponding to a determinant index for searching 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 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 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>`_ `occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L17>`_
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>`_
Return an integer*8 corresponding to a determinant index for searching 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 Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
on key_in on key_in
ispin = 1 == alpha ispin = 1 == alpha
@ -117,13 +110,13 @@ Documentation
i_ok = 1 == the excitation is possible i_ok = 1 == the excitation is possible
i_ok = -1 == the excitation is not 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 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 ] 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. Davidson diagonalization.
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -141,7 +134,7 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal 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 Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -161,55 +154,49 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal 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 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 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 ] 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 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 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 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 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 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) 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 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 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 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 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>`_ `filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L426>`_
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>`_
Returns a determinant with only the 3 highest electrons 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>`_ `int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
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>`_
Returns an integer*8 as : Returns an integer*8 as :
.br .br
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->| |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
@ -220,191 +207,158 @@ Documentation
in descending order in descending order
.br .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 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 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>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L276>`_
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>`_
Contribution of determinants to the state-averaged density 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) 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 The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty 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) 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>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. 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. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
function. 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 The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_
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>`_
Size of the psi_det/psi_coef arrays 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) 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>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. 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. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
function. 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>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. the research of connected determinants.
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_ `read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L583>`_
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>`_
Reads the determinants from the EZFIO file 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 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 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 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>. Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part, They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants. 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. Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave Useful to accelerate the search of a random determinant in the wave
function. function.
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_ `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L40>`_
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(:,1,i) is the bitmask for holes of excitation 1 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(:,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(:,3,i) is the bitmask for holes of excitation 2
double_exc_bitmask(:,4,i) is the bitmask for particles 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. 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 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 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(:,1,i) is the bitmask for holes
single_exc_bitmask(:,2,i) is the bitmask for particles single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i. 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 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 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 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 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) 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 Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix 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 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 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 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 Replace the coefficients of the CI states_diag by the coefficients of the
eigenstates of the CI matrix 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 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 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 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 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 Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix 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 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 Filters out the determinants that are not connected by H
.br .br
returns the array idx which contains the index of the returns the array idx which contains the index of the
@ -415,7 +369,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 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 Filters out the determinants that are not connected by H
returns the array idx which contains the index of the returns the array idx which contains the index of the
determinants in the array key1 that interact determinants in the array key1 that interact
@ -424,7 +378,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
key1 should come from psi_det_sorted_ab. 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 returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -433,7 +387,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 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 standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1
@ -444,7 +398,7 @@ Documentation
.br .br
to repeat the excitations 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 Filters out the determinants that are not connected by H
returns the array idx which contains the index of the returns the array idx which contains the index of the
determinants in the array key1 that interact determinants in the array key1 that interact
@ -453,197 +407,197 @@ Documentation
.br .br
Determinants are taken from the psi_det_sorted_ab array 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 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 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 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 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(:,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 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 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 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 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(:,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 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 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 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 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 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 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. 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 Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants. of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det. 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 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. 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 Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants. of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det. 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 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. 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 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. 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 CAS determinants sorted to accelerate the search of a random determinant in the wave
function. 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 CAS determinants sorted to accelerate the search of a random determinant in the wave
function. 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 Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants. of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det. 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 Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants. of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det. 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 CAS determinants sorted to accelerate the search of a random determinant in the wave
function. 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 CAS determinants sorted to accelerate the search of a random determinant in the wave
function. 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 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 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 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 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 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) 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> 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 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 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 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 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 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 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 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 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 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 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 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. Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes h1,h2 : Holes
p1,p2 : Particles p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta) s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation 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 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> 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 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 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 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 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 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 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> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants
.br .br
H_jj : array of <j|H|j> 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 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 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 <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 <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -656,7 +610,7 @@ Documentation
.br .br
to repeat the excitations 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 <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -669,19 +623,73 @@ Documentation
.br .br
to repeat the excitations 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 <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 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 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 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 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),& 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)) index_double(sze), degree_exc(sze), hij_double(sze))
call write_time(output_Dets) call write_time(output_determinants)
write(output_Dets,'(A)') '' write(output_determinants,'(A)') ''
write(output_Dets,'(A)') 'CISD SC2' write(output_determinants,'(A)') 'CISD SC2'
write(output_Dets,'(A)') '========' write(output_determinants,'(A)') '========'
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,N_st, & !$OMP SHARED(sze,N_st, &
!$OMP H_jj_ref,Nint,dets_in,u_in) & !$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 enddo
deallocate (H_matrix_tmp, eigenvalues, eigenvectors) deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
else 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 endif
e_corr_double = 0.d0 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_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
e_corr_double += e_corr_array(i) e_corr_double += e_corr_array(i)
enddo enddo
write(output_Dets,'(A,I3)') 'SC2 Iteration ', iter write(output_determinants,'(A,I3)') 'SC2 Iteration ', iter
write(output_Dets,'(A)') '------------------' write(output_determinants,'(A)') '------------------'
write(output_Dets,'(A)') '' write(output_determinants,'(A)') ''
write(output_Dets,'(A)') '===== ================' write(output_determinants,'(A)') '===== ================'
write(output_Dets,'(A)') 'State Energy ' write(output_determinants,'(A)') 'State Energy '
write(output_Dets,'(A)') '===== ================' write(output_determinants,'(A)') '===== ================'
do i=1,N_st 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 enddo
write(output_Dets,'(A)') '===== ================' write(output_determinants,'(A)') '===== ================'
write(output_Dets,'(A)') '' write(output_determinants,'(A)') ''
call write_double(output_Dets,(e_corr_double - e_corr_double_before),& call write_double(output_determinants,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)') 'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < convergence converged = dabs(e_corr_double - e_corr_double_before) < convergence
converged = converged .or. abort_here 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 enddo
call write_time(output_Dets) call write_time(output_determinants)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, & deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double) 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 :: N_past
integer :: i, l integer :: i, l
integer :: degree_x2 integer :: degree_x2
logical :: det_is_not_or_may_be_in_ref, t logical :: t
double precision :: hij_elec double precision :: hij_elec
! output : 0 : not connected ! 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 :: N_past
integer :: i, l integer :: i, l
integer :: degree_x2 integer :: degree_x2
logical :: det_is_not_or_may_be_in_ref, t logical :: t
double precision :: hij_elec double precision :: hij_elec
! output : 0 : not connected ! output : 0 : not connected
@ -355,66 +355,3 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
end 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 else
N_det = 1 N_det = 1
endif 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) ASSERT (N_det > 0)
END_PROVIDER END_PROVIDER
@ -58,7 +58,7 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
psi_det_size = 1 psi_det_size = 1
endif endif
psi_det_size = max(psi_det_size,10000) 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 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 ! ! Sorting providers !
@ -700,177 +574,6 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
end 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 ! ! Read/write routines !
@ -1024,7 +727,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
enddo enddo
call ezfio_set_determinants_psi_coef(psi_coef_save) 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 call stop_progress
deallocate (psi_coef_save) deallocate (psi_coef_save)
end 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 integer :: j
character*(8) :: st character*(8) :: st
call write_time(output_Dets) call write_time(output_determinants)
do j=1,N_states_diag do j=1,N_states_diag
CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j write(st,'(I4)') j
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st)) call write_double(output_determinants,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_eigenvectors_s2(j),'S^2 of state '//trim(st))
enddo enddo
END_PROVIDER END_PROVIDER
@ -51,7 +51,7 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, & 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 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 integer :: j
character*(8) :: st character*(8) :: st
call write_time(output_Dets) call write_time(output_determinants)
do j=1,N_states_diag do j=1,N_states_diag
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j 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 enddo
END_PROVIDER 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 if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors_mono,CI_electronic_energy, & 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 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
! enddo ! enddo
! !TODO DEBUG ! !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 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 enddo
endif endif
enddo 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 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) deallocate(occ_tmp)
! OMP END PARALLEL ! OMP END PARALLEL
call ezfio_set_determinants_det_occ(occ) 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) deallocate(occ)
open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif') open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
write(31,'(I1)') 1 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 spindeterminants
n_det_alpha integer n_det_alpha integer
n_det_beta integer n_det_beta integer
n_det integer
n_int integer n_int integer
bit_kind integer bit_kind integer
n_states integer n_states integer
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha) 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_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 n_svd_coefs integer
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states) 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) 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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `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 END_DOC
integer :: i,k,l integer :: i,k,l
logical :: good logical :: good
call write_time(output_dets) call write_time(output_determinants)
N_det_generators = 0 N_det_generators = 0
do i=1,N_det do i=1,N_det
do l=1,n_cas_bitmask do l=1,n_cas_bitmask
@ -28,7 +28,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
endif endif
enddo enddo
N_det_generators = max(N_det_generators,1) 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 END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] 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 .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. 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 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 For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant 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 For Single reference wave functions, the generator is the
Hartree-Fock determinant 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 For Single reference wave functions, the generator is the
Hartree-Fock determinant 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 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 Size of the select_max array
@ -43,7 +43,7 @@ Needed Modules
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `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 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 ] BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -20,7 +8,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_DOC END_DOC
integer :: i integer :: i
double precision :: norm double precision :: norm
call write_time(output_dets) call write_time(output_determinants)
norm = 0.d0 norm = 0.d0
N_det_generators = N_det N_det_generators = N_det
do i=1,N_det do i=1,N_det
@ -31,7 +19,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
endif endif
enddo enddo
N_det_generators = max(N_det_generators,1) 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 END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] 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 N_det_generators = N_det
ifirst = 1 ifirst = 1
endif 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 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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `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>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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>`_ * `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' stop 'use Lapack'
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, & ! 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 else if (diag_algorithm == "Lapack") then
@ -137,7 +137,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
integer :: j integer :: j
character*(8) :: st character*(8) :: st
call write_time(output_Dets) call write_time(output_determinants)
do j=1,N_states_diag do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
enddo enddo

30
src/Makefile.config.ifort
View File

@ -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
View File

@ -1 +1 @@
Utils Utils Ezfio_files

1
src/Output/README.rst
View File

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

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

@ -19,7 +19,7 @@ BEGIN_SHELL [ /bin/bash ]
BEGIN_DOC BEGIN_DOC
! Output file for $NAME ! Output file for $NAME
END_DOC END_DOC
PROVIDE output_wall_time_0 output_cpu_time_0 PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename
integer :: getUnitAndOpen integer :: getUnitAndOpen
call ezfio_set_output_empty(.False.) call ezfio_set_output_empty(.False.)
IRP_IF COARRAY 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 if (N_removed > 0) then
N_det = N_det - N_removed N_det = N_det - N_removed
SOFT_TOUCH N_det psi_det psi_coef 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 endif
end end

5
src/Properties/EZFIO.cfg Normal file
View File

@ -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
View File

@ -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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