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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-14 01:05:27 +02:00

Merge pull request #8 from TApplencourt/master

Merge
This commit is contained in:
Thomas Applencourt 2015-04-13 13:44:22 +02:00
commit 70de4546b8
78 changed files with 2361 additions and 1222 deletions

5
.gitattributes vendored Normal file
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@ -0,0 +1,5 @@
*.irp.f linguist-language=IRPF90
*.f linguist-language=Fortran
*.ml linguist-language=Ocaml
*.sh linguist-language=Bash
*.py linguist-language=Python

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@ -6,8 +6,9 @@
* m4
* GNU make
* Fortran compiler (ifort or gfortran are tested)
* Python >= 2.7
* Python >= 2.6
* Bash
* Patch (for opam)
## Standard installation

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@ -32,16 +32,17 @@ full_ci
do_pt2_end True
var_pt2_ratio 0.75
cas_sd
n_det_max_cas_sd 100000
pt2_max 1.e-4
do_pt2_end True
var_pt2_ratio 0.75
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
cassd
n_det_max_cassd 10000
pt2_max 1.e-4
do_pt2_end True
hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10

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@ -4,6 +4,6 @@ determinants
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf False
s2_eig False
only_single_double_dm False
read_wf false
s2_eig false
only_single_double_dm false

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@ -25,9 +25,12 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
.gitignore: $(MLFILES)
@for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) ; do \
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
Input_auto_generated.ml;\
do \
echo $$i ; \
done >> .gitignore
done > .gitignore
executables: $(QPACKAGE_ROOT)/data/executables

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@ -94,7 +94,7 @@ let get_ezfio_default_in_file ~directory ~data ~filename =
match (String.lsplit2 ~on:' ' (String.strip line)) with
| Some (l,r) ->
if (l = data) then
String.lowercase (String.strip r)
String.strip r
else
find_data rest
| None -> raise Not_found

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@ -20,6 +20,10 @@ let run exe ezfio_file =
Printf.printf "===============\nQuantum Package\n===============\n\n";
Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
match (Sys.command ("qp_edit -c "^ezfio_file)) with
| 0 -> ()
| i -> failwith "Error: Input inconsistent\n";
;
let exe =
match (List.find ~f:(fun (x,_) -> x = exe) executables) with
| None -> assert false

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@ -150,15 +150,12 @@ end = struct
let to_string = function
| Huckel -> \"Huckel\"
| HCore -> \"HCore\"
| HCore -> \"Hcore\"
let of_string s =
let s =
String.lowercase s
in
match s with
| \"huckel\" -> Huckel
| \"hcore\" -> HCore
| \"Huckel\" -> Huckel
| \"Hcore\" -> HCore
| _ -> failwith (\"Wrong Guess type : \"^s)
end
@ -179,13 +176,10 @@ end = struct
| Write -> \"Write\"
| None -> \"None\"
let of_string s =
let s =
String.lowercase s
in
match s with
| \"read\" -> Read
| \"write\" -> Write
| \"none\" -> None
| \"Read\" -> Read
| \"Write\" -> Write
| \"None\" -> None
| _ -> failwith (\"Wrong IO type : \"^s)
end

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@ -1,177 +0,0 @@
open Qptypes;;
let test_ao () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Ao_basis.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Ao_basis.to_string b);
print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string);
;;
let test_bielec_intergals () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Bielec_integrals.read () with
| Some x -> x
| None -> assert false
in
let output = Input.Bielec_integrals.to_string b
in
print_endline output;
let rst = Input.Bielec_integrals.to_rst b in
let b2 = match Input.Bielec_integrals.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
print_endline "rst failed";
;;
let test_bitmasks () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Bitmasks.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Bitmasks.to_string b);
;;
let test_dets () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Determinants.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
let rst = Input.Determinants.to_rst b in
let b2 = match Input.Determinants.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b2 = b) then
print_endline "OK"
else
print_endline "Failed"
;;
let test_cisd_sc2 () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Cisd_sc2_selected.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Cisd_sc2_selected.to_string b);
let rst = Input.Cisd_sc2_selected.to_rst b in
let b2 = match Input.Cisd_sc2_selected.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
print_endline "rst failed";
;;
let test_electrons () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Electrons.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Electrons.to_string b);
let rst = Input.Electrons.to_rst b in
let b2 = match Input.Electrons.of_rst rst with
| Some x -> x
| None -> assert false
in
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
;;
let test_fci () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Full_ci.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Full_ci.to_string b);
let rst = Input.Full_ci.to_rst b in
let b2 = match Input.Full_ci.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Full_ci.to_string b);
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
;;
let test_hf () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Hartree_fock.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Hartree_fock.to_string b);
let rst = Input.Hartree_fock.to_rst b in
let b2 = match Input.Hartree_fock.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Hartree_fock.to_string b);
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
;;
let test_mo () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Mo_basis.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Mo_basis.to_string b);
;;
let test_nucl () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Nuclei.read () with
| Some x -> x
| None -> assert false
in
let rst = Input.Nuclei.to_rst b in
let b2 = match Input.Nuclei.of_rst rst with
| Some x -> x
| None -> assert false
in
print_endline (Input.Nuclei.to_string b);
if (b = b2) then
print_endline "OK"
else
print_endline "Failed in rst"
;;
(*
test_ao ();;
test_bitmasks ();
test_cis ();
test_cisd_sc2 ();
test_dets ();
test_hf ();;
test_mo ();;
test_nucl ();
test_bielec_intergals ();;
test_electrons();
*)
test_dets ();

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@ -30,6 +30,7 @@ Build failed for module $MODULE
"
fi
fi
${QPACKAGE_ROOT}/scripts/create_gitignore.sh
cd ${OLDPWD}
done
${QPACKAGE_ROOT}/scripts/create_executables_list.sh

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@ -35,4 +35,4 @@ then
fi
find . -type l | sed "s@./@@" >> .gitignore
find . -type f -executable -print | sed "s@./@@" >> .gitignore

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@ -12,6 +12,8 @@ fi
source ${QPACKAGE_ROOT}/scripts/qp_include.sh
check_current_dir_is_module
MODULE=$(basename $PWD)
README="True"
if [[ -f README.rst ]]

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@ -12,8 +12,8 @@ By default all the option are executed.
Options:
-h --help
--path The path of the `EZFIO.cfg`, by default will look in the ${pwd}
--irpf90 Create the `ezfio_interface.ipf90`
who containt all the provider needed
--irpf90 Create the `ezfio_interface.irpf90`
which contains all the providers needed
(aka all with the `interface: input` parameter)
in `${pwd}`
--ezfio_config Create the `${module_lower}_ezfio_interface_config` in
@ -28,7 +28,7 @@ Options:
Format specification :
[provider_name] | the name of the provider in irp.f90
doc:{str} | Is the doc
Type:{str} | Is a fancy_type support by the ocaml
Type:{str} | Is a fancy_type supported by the ocaml
ezfio_name:{str} | Will be the name of the file for the ezfio
(optional by default is the name of the provider)
interface:{str} | The provider is a imput or a output
@ -67,13 +67,13 @@ Type = namedtuple('Type', 'fancy ocaml fortran')
def is_bool(str_):
"""
Take a string, if is a bool return the convert into
fortran and ocaml one.
Take a string, if is a bool return the conversion into
fortran and ocaml.
"""
if str_.lower() in ['true', '.true.']:
return Type(None, "True", ".True.")
elif str_.lower() in ['false', '.False.']:
return Type(None, "False", ".False")
if "true" in str_.lower():
return Type(None, "true", ".True.")
elif "false" in str_.lower():
return Type(None, "false", ".False")
else:
raise TypeError
@ -81,7 +81,7 @@ def is_bool(str_):
def get_type_dict():
"""
This function makes the correspondance between the type of value read in
ezfio.cfg into the f90 and Ocam Type
ezfio.cfg into the f90 and Ocaml Type
return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
For example fancy_type['Ndet'].fortran = interger
.ocaml = int
@ -154,7 +154,7 @@ def get_type_dict():
# q p _ t y p e s _ g e n e r a t e #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Read the fancy_type, the ocaml. and convert the ocam to the fortran
# Read the fancy_type, the ocaml. and convert the ocaml to the fortran
for i in l_gen + l_un:
str_fancy_type = i.split()[1].strip()
str_ocaml_type = i.split()[3]
@ -507,6 +507,9 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
l_type.append(v["type"])
l_doc.append(v["doc"])
if not l_ezfio_name:
raise ValueError
e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name,
l_type=l_type,
l_doc=l_doc)
@ -602,6 +605,49 @@ def save_ocaml_input(module_lower, str_ocaml_input):
f.write(str_ocaml_input)
def get_l_module_lower():
"""
Get all module who have EZFIO.cfg with input data
(NB `search` in all the ligne and `match` only in one)
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
# ~#~#~#~#~#~#~#~ #
# L _ f o l d e r #
# ~#~#~#~#~#~#~#~ #
from os import listdir
from os.path import isdir, join, exists
l_folder = [f for f in listdir(mypath) if isdir(join(mypath, f))]
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# L _ m o d u l e _ l o w e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
l_module_lower = []
import re
p = re.compile(ur'interface:\s+input')
for f in l_folder:
path = "{0}/{1}/EZFIO.cfg".format(mypath, f)
if exists(path):
with open(path, 'r') as file_:
if p.search(file_.read()):
l_module_lower.append(f.lower())
# ~#~#~#~#~#~ #
# R e t u r n #
# ~#~#~#~#~#~ #
return l_module_lower
def create_ocaml_input_global():
"""
Check for all the EZFIO.cfg get the module lower
@ -612,15 +658,7 @@ def create_ocaml_input_global():
# I n i t #
# ~#~#~#~# #
from os import listdir
from os.path import isdir, join, exists
mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
onlyfodler = [f for f in listdir(mypath) if isdir(join(mypath, f))]
l_module_lower = [f.lower() for f in onlyfodler
if exists("{0}/{1}/EZFIO.cfg".format(mypath, f))]
l_module_lower = get_l_module_lower()
# ~#~#~#~#~#~#~#~# #
# C r e a t i o n #
@ -761,8 +799,12 @@ if __name__ == "__main__":
# O c a m l #
# ~#~#~#~#~#~#
if do_all or arguments["--ocaml"]:
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
save_ocaml_input(module_lower, str_ocaml_input)
try:
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
except ValueError:
pass
else:
save_ocaml_input(module_lower, str_ocaml_input)
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# e z f i o _ d e f a u l t #

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@ -90,19 +90,14 @@ END_PROVIDER
self.default = t
def get_default(self):
filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
'ezfio_defaults',
'WILL_BE_DELETED.ezfio_default'] )
from os import listdir
from os.path import isfile, join
mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults','/'])
onlyfiles = [ f for f in listdir(mypath) if isfile(join(mypath,f)) ]
lines= []
for filename in onlyfiles:
file = open(mypath+filename,'r')
lines.extend(file.readlines()[:])
file.close()
file = open(filename,'r')
lines = file.readlines()
file.close()
k=-1
# Search directory
for k,line in enumerate(lines):
if line[0] != ' ':
@ -120,16 +115,21 @@ END_PROVIDER
break
v = buffer[1]
name = self.name
true = True
false= False
try:
true = True
false = False
v_eval = eval(v)
except:
v = "call ezfio_get_%(v)s(%(name)s)"%locals()
else:
if type(v_eval) == bool:
v = '.%s.'%(v)
elif type(v_eval) == float:
v = v.replace('e','d')
v = v.replace('E','D')
v = "%(name)s = %(v)s"%locals()
except:
v = "call ezfio_get_%(v)s(%(name)s)"%locals()
self.default = v

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@ -53,7 +53,7 @@ class H_apply(object):
!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
!$OMP hole_1, particl_1, hole_2, particl_2, &
!$OMP elec_alpha_num,i_generator)"""
!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
s["omp_end_parallel"] = "!$OMP END PARALLEL"
s["omp_master"] = "!$OMP MASTER"
s["omp_end_master"] = "!$OMP END MASTER"

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@ -53,16 +53,68 @@ def write_ezfioFile(res,filename):
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.uncontracted_mo_sets[MO_type]
allMOs = res.mo_sets[MO_type]
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 ]
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()
@ -111,117 +163,6 @@ def write_ezfioFile(res,filename):
while len(MoMatrix) < len(MOs[0].vector)**2:
MoMatrix.append(0.)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
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")
# Apply threshold to determinants
if len(res.determinants) == 1:
sorted_determinants = [ (-1.,1.,res.determinants[0]) ]
else:
sorted_determinants = []
for i,j in zip(res.det_coefficients[0],res.determinants):
sorted_determinants.append((-abs(i),i,j))
sorted_determinants.sort()
norm = 0.0
for length, (a,b,c) in enumerate(sorted_determinants):
if -a < det_threshold:
length -=1
break
norm += a**2
norm = sqrt(norm)
length += 1
for i in xrange(length):
a = sorted_determinants[i]
sorted_determinants[i] = (a[0],a[1]/norm,a[2])
sorted_determinants = sorted_determinants[:length]
# MOs
mo_tot_num = len(res.mo_sets[MoTag])
closed_mos = res.closed_mos
active_mos = res.active_mos
virtual_mos = res.virtual_mos
to_remove = []
to_add = []
for i in active_mos:
found = False
for (a,b,c) in sorted_determinants:
if i in c['alpha']+c['beta']:
found = True
break
if not found:
to_remove.append(i)
to_add.append(i)
virtual_mos = to_add + virtual_mos
for i in active_mos:
always = True
for (a,b,c) in sorted_determinants:
if not (i in c['alpha'] and i in c['beta']):
always = False
break
if always:
to_remove.append(i)
closed_mos.append(i)
for i in to_remove:
active_mos.remove(i)
MOindices = closed_mos + active_mos + virtual_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)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
mo = []
for i in MOindices:
mo.append(res.mo_sets[MoTag][i])
@ -234,35 +175,11 @@ def write_ezfioFile(res,filename):
while len(mo) < mo_tot_num:
mo.append(newmo)
Energies = [ m.eigenvalue for m in mo ]
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MoTag][i])
while len(OccNum) < mo_tot_num:
OccNum.append(0.)
ezfio.set_mo_basis_mo_occ(OccNum)
cls = [ "v" for i in mo ]
for i in closed_mos:
cls[MOmap[i]] = 'c'
for i in active_mos:
cls[MOmap[i]] = 'a'
sym0 = [ i.sym for i in res.mo_sets[MoTag] ]
sym = [ i.sym for i in res.mo_sets[MoTag] ]
for i in xrange(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
for m in mo:
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(mo[0].vector)**2:
MoMatrix.append(0.)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
del MoMatrix

View File

@ -1,16 +1,16 @@
#!/usr/bin/env python
"""Updates the README.rst file as the include directive is disabled on GitHub."""
__date__ = "Thu Apr 3 23:06:18 CEST 2014"
__date__ = "Thu Apr 3 23:06:18 CEST 2014"
__author__ = "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
README="README.rst"
Assum_key="Assumptions\n===========\n"
Needed_key="Needed Modules\n==============\n"
Doc_key="Documentation\n=============\n"
Sentinel="@@$%&@@"
URL="http://github.com/LCPQ/quantum_package/tree/master/src/"
README = "README.rst"
Assum_key = "Assumptions\n===========\n"
Needed_key = "Needed Modules\n==============\n"
Doc_key = "Documentation\n=============\n"
Sentinel = "@@$%&@@"
URL = "http://github.com/LCPQ/quantum_package/tree/master/src/"
import os
import subprocess
@ -22,30 +22,30 @@ header = """
"""
try:
# subprocess.check_output("git status".split())
# has_git = True
pass
# subprocess.check_output("git status".split())
has_git = True
except OSError:
has_git = False
has_git = False
def fetch_splitted_data():
"""Read the README.rst file and split it in strings:
* The description
* The assumptions
* The documentation
* The documentation
* The needed modules
The result is given as a list of strings
"""
file = open(README,'r')
file = open(README, 'r')
data = file.read()
file.close()
# Place sentinels
data = data.replace(Assum_key,Sentinel+Assum_key)
data = data.replace(Doc_key,Sentinel+Doc_key)
data = data.replace(Needed_key,Sentinel+Needed_key)
data = data.replace(Assum_key, Sentinel + Assum_key)
data = data.replace(Doc_key, Sentinel + Doc_key)
data = data.replace(Needed_key, Sentinel + Needed_key)
# Now Split data using the sentinels
result = data.split(Sentinel)
@ -56,9 +56,9 @@ def update_assumptions(data):
"""Read the ASSUMPTIONS.rst file, and replace the data with it."""
try:
file = open('ASSUMPTIONS.rst','r')
file = open('ASSUMPTIONS.rst', 'r')
except IOError:
file = open('ASSUMPTIONS.rst','w')
file = open('ASSUMPTIONS.rst', 'w')
assumptions = ""
else:
assumptions = file.read()
@ -74,7 +74,7 @@ def update_assumptions(data):
data[i] = assumptions
if not has_assumptions:
data.insert(1,assumptions)
data.insert(1, assumptions)
return data
@ -83,12 +83,12 @@ def update_needed(data):
"""Read the NEEDED_MODULES file, and replace the data with it.
Create the links to the GitHub pages."""
file = open('NEEDED_MODULES','r')
file = open('NEEDED_MODULES', 'r')
modules = file.read()
file.close()
if modules.strip() != "":
modules = [ '* `%s <%s%s>`_'%(x,URL,x) for x in modules.split() ]
modules = ['* `%s <%s%s>`_' % (x, URL, x) for x in modules.split()]
modules = "\n".join(modules)
modules = Needed_key + header + modules + '\n\n'
@ -105,112 +105,114 @@ def update_needed(data):
def update_documentation(data):
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
# If the file does not exist, don't do anything
try:
file = open('tags','r')
except:
return
tags = file.readlines()
file.close()
def extract_doc(item):
"""Extracts the documentation contained in IRPF90_man file"""
file = open("IRPF90_man/%s.l"%(item),'r')
lines = file.readlines()
# If the file does not exist, don't do anything
try:
file = open('tags', 'r')
except:
return
tags = file.readlines()
file.close()
result = []
inside = False
for line in lines:
if not inside:
inside = line.startswith(".SH Description")
else:
if line.startswith(".SH"):
break
result.append(" "+line.strip())
if result == []:
result = [" Undocumented"]
return "\n".join(result)+'\n'
items = []
dirname = os.path.basename(os.getcwd())
command = "git ls-tree --full-tree --name-only HEAD:src/%s"
command = command%(dirname)
try:
if dirname != 'src':
p = subprocess.Popen(command.split(),stdout=subprocess.PIPE)
tracked_files = p.stdout.read()
else:
tracked_files = ""
tracked_files = tracked_files.splitlines()
except:
tracked_files = []
for filename in tracked_files:
if filename.endswith('.irp.f'):
# Search for providers, subroutines and functions in each file using
# the tags file
search = "\t"+filename+"\t"
tmp = filter(lambda line: search in line, tags)
def extract_doc(item):
"""Extracts the documentation contained in IRPF90_man file"""
file = open("IRPF90_man/%s.l" % (item), 'r')
lines = file.readlines()
file.close()
result = []
inside = False
for line in lines:
if not inside:
inside = line.startswith(".SH Description")
else:
if line.startswith(".SH"):
break
result.append(" " + line.strip())
# Search for the documentation in the IRPF90_man directory
for item in tmp :
item, _, line = item.strip().split('\t')
doc = extract_doc(item)
items.append( (item, filename, doc, line) )
if result == []:
result = [" Undocumented"]
return "\n".join(result) + '\n'
dirname = os.path.basename(os.getcwd())
# Write the documentation in the README
template = "`%(item)s <%(url)s%(dirname)s/%(filename)s#L%(line)s>`_\n%(doc)s\n"
items = []
dirname = os.path.basename(os.getcwd())
command = "git ls-tree --full-tree --name-only HEAD:src/%s"
command = command % (dirname)
try:
if dirname != 'src':
p = subprocess.Popen(command.split(), stdout=subprocess.PIPE)
tracked_files = p.stdout.read()
else:
tracked_files = ""
tracked_files = tracked_files.splitlines()
except:
tracked_files = []
for filename in tracked_files:
if filename.endswith('.irp.f'):
# Search for providers, subroutines and functions in each file using
# the tags file
search = "\t" + filename + "\t"
tmp = filter(lambda line: search in line, tags)
documentation = Doc_key + header
url = URL
for item, filename, doc, line in items:
documentation += template%locals()
documentation += '\n\n'
# Search for the documentation in the IRPF90_man directory
for item in tmp:
item, _, line = item.strip().split('\t')
doc = extract_doc(item)
items.append((item, filename, doc, line))
has_doc = False
for i in range(len(data)):
if data[i].startswith(Doc_key):
has_doc = True
data[i] = documentation
dirname = os.path.basename(os.getcwd())
# Write the documentation in the README
template = "`%(item)s <%(url)s%(dirname)s/%(filename)s#L%(line)s>`_\n%(doc)s\n"
if not has_doc:
data.append(documentation)
documentation = Doc_key + header
url = URL
for item, filename, doc, line in items:
documentation += template % locals()
documentation += '\n\n'
return data
has_doc = False
for i in range(len(data)):
if data[i].startswith(Doc_key):
has_doc = True
data[i] = documentation
if not has_doc:
data.append(documentation)
return data
def git_add():
"""Executes:
git add README.rst
if git is present on the machine."""
command = "git add "+README
os.system(command+" &> /dev/null")
throw an error if git is not precent"""
import subprocess
try:
# pipe output to /dev/null for silence
null = open("/dev/null", "w")
subprocess.Popen("git add README.rst", stdout=null, stderr=null)
null.close()
except OSError:
raise
def main():
if not has_git:
return
data = fetch_splitted_data()
data = update_assumptions(data)
data = update_documentation(data)
data = update_needed(data)
output = ''.join(data)
file = open(README,'w')
file.write(output)
file.close()
git_add()
with open(README, 'w') as f:
f.write(output)
try:
git_add()
except OSError:
pass
if __name__ == '__main__':
try:
main()
except:
pass
main()

View File

@ -50,16 +50,6 @@ then
fi
echo "${BLUE}===== Installing EZFIO ===== ${BLACK}"
${QPACKAGE_ROOT}/scripts/install_ezfio.sh | tee install_ezfio.log
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then
echo $RED "Error in EZFIO installation" $BLACK
exit 1
fi
echo "${BLUE}===== Installing Zlib ===== ${BLACK}"
${QPACKAGE_ROOT}/scripts/install_zlib.sh | tee install_zlib.log

View File

@ -50,21 +50,65 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L1>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L65>`_
Overlap between absolute value of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L2>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L3>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L4>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_
Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_
`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L157>`_
Transposed ao_coef and ao_expo
`ao_coef_unnormalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L116>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_
Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L97>`_
`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L158>`_
Transposed ao_coef and ao_expo
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L146>`_
`ao_expo_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L117>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L118>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L119>`_
Coefficients, exponents and powers of x,y and z as in the EZFIO file
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L309>`_
Undocumented
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L400>`_
MD5 key characteristic of the AO basis
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L207>`_
Index of the nuclei on which the ao is centered
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
@ -75,16 +119,37 @@ Documentation
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
Coefficients, exponents and powers of x,y and z
ao_coef(i,j) = coefficient of the jth primitive on the ith ao
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L114>`_
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L175>`_
Number of primitives per atomic orbital
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L197>`_
Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L198>`_
Undocumented
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L216>`_
character corresponding to the "L" value of an AO orbital
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L229>`_
Number of AOs per atom
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L242>`_
List of AOs attached on each atom
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L260>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L228>`_
Number of AOs per atom
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L261>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis

View File

@ -7,26 +7,26 @@ ezfio_name: direct
[disk_access_mo_integrals]
type: Disk_access
doc: Write, Read, None for MO integrals from disk (EZFIO folder)
doc: Read/Write MO integrals from/to disk [ Write | Read | None ]
interface: input
default: None
[disk_access_ao_integrals]
type: Disk_access
doc: Write or Read or None for AO integrals from disk (EZFIO folder)
doc: Read/Write AO integrals from/to disk [ Write | Read | None ]
interface: input
default: None
[ao_integrals_threshold]
type: Threshold
doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
interface: input
default: 1.e-15
ezfio_name: threshold_ao
[mo_integrals_threshold]
type: Threshold
doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
interface: input
default: 1.e-15
ezfio_name: threshold_mo
ezfio_name: threshold_mo

View File

@ -32,152 +32,193 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1>`_
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1>`_
integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L350>`_
Needed to compuet Schwartz inequalities
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L490>`_
Needed to compute Schwartz inequalities
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L188>`_
`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L107>`_
integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L322>`_
Map of Atomic integrals
i(r1) j(r2) 1/r12 k(r1) l(r2)
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L147>`_
`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L279>`_
Computes the product of l values of i,j,k,and l
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L290>`_
Compute AO 1/r12 integrals for all i and fixed j,k,l
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L511>`_
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L653>`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L376>`_
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L515>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L656>`_
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L851>`_
subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L600>`_
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L772>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L719>`_
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L914>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L839>`_
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1034>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L893>`_
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1088>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L753>`_
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L948>`_
recursive function involved in the bielectronic integral
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L623>`_
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L807>`_
recursive function involved in the bielectronic integral
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L955>`_
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L1150>`_
recursive function involved in the bielectronic integral
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L555>`_
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L698>`_
calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1)
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L642>`_
Returns the upper boundary of the degree of the polynom involved in the
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/ao_bi_integrals.irp.f#L837>`_
Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral :
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20>`_
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L29>`_
Gauss-Legendre
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1>`_
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L10>`_
t_w(i,1,k) = w(i)
t_w(i,2,k) = t(i)
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2>`_
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L11>`_
t_w(i,1,k) = w(i)
t_w(i,2,k) = t(i)
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6>`_
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/gauss_legendre.irp.f#L1>`_
Aligned n_pt_max_integrals
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L6>`_
AO integrals
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17>`_
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L19>`_
Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128>`_
`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L36>`_
Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L223>`_
Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L285>`_
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L399>`_
Frees the memory of the MO map
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33>`_
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L113>`_
Gets one AO bi-electronic integral from the AO map
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51>`_
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L137>`_
Gets multiple AO bi-electronic integral from the AO map .
All i are retrieved for j,k,l fixed.
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84>`_
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L172>`_
Gets multiple AO bi-electronic integral from the AO map .
All non-zero i are retrieved for j,k,l fixed.
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120>`_
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L214>`_
Returns the number of elements in the AO map
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184>`_
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L281>`_
Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213>`_
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L310>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed.
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235>`_
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L341>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(1) 1/r12 k(2)l(2)
i for j,k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L277>`_
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L391>`_
Return the number of elements in the MO map
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153>`_
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L250>`_
Create new entry into AO map
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168>`_
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L265>`_
Create new entry into MO map, or accumulate in an existing entry
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L201>`_
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L298>`_
Returns one integral <ij|kl> in the MO basis
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L142>`_
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/map_integrals.irp.f#L237>`_
MO integrals
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L40>`_
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L42>`_
Adds integrals to tha MO map according to some bitmask
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L314>`_
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L464>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L316>`_
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L466>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L315>`_
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L326>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L465>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L21>`_
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L325>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L324>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L22>`_
If True, the map of MO bielectronic integrals is provided
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L1>`_
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/mo_bi_integrals.irp.f#L1>`_
Computes an unique index for i,j,k,l integrals
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L1>`_
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L2>`_
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L3>`_
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals/read_write.irp.f#L4>`_
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals

View File

@ -368,11 +368,11 @@ subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map)
enddo
logical :: integral_is_in_map
if (cache_key_kind == 8) then
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (cache_key_kind == 4) then
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (cache_key_kind == 2) then
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif

View File

@ -54,6 +54,24 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
Undocumented
`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
Undocumented
`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
Undocumented
`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
Undocumented
`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
Undocumented
`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
Bitmask to include all possible single excitations from Hartree-Fock
@ -61,23 +79,35 @@ Documentation
Bitmask to include all possible MOs
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
Bitmasks for generator determinants.
(N_int, alpha/beta, hole/particle, generator).
.br
3rd index is :
.br
* 1 : hole for single exc
* 1 : particle for single exc
.br
* 2 : particle for single exc
.br
* 3 : hole for 1st exc of double
.br
* 4 : particle for 1st exc of double
* 5 : hole for 2dn exc of double
* 6 : particle for 2dn exc of double
.br
* 5 : hole for 2nd exc of double
.br
* 6 : particle for 2nd exc of double
.br
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L186>`_
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_
Current bitmask for the generators
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
Current bitmask for the reference
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_
Bitmasks for the inactive orbitals that are excited in post CAS method
`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
Number of bitmasks for CAS
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
Number of bitmasks for generators
@ -85,36 +115,31 @@ Documentation
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
Number of 64-bit integers needed to represent determinants as binary strings
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L134>`_
Number of bitmasks for reference
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L164>`_
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
Bitmasks for the inactive orbitals that are excited in post CAS method
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
Transform a bit string to a string in hexadecimal format for printing
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L62>`_
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
Transform a bit string to a string for printing
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L117>`_
Undocumented
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
Subroutine to print the content of a determinant in '+-' notation and
hexadecimal representation.
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
list
<== ipos ==>
|
v
string :|------------------------|-------------------------|------------------------|
<==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====>
{ iint } { iint } { iint }
Returns the physical string "string(N_int,2)" from the array of
occupations "list(N_int*bit_kind_size,2)
`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
Subroutine to print the content of a determinant using the '+-' notation

View File

@ -123,7 +123,6 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
call ezfio_has_bitmasks_generators(exists)
if (exists) then
print*,'EXIST !!'
call ezfio_get_bitmasks_generators(generators_bitmask)
else
integer :: k, ispin
@ -181,7 +180,6 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
print*,'exists = ',exists
if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask)
else

36
src/CAS_SD/EZFIO.cfg Normal file
View File

@ -0,0 +1,36 @@
[N_det_max_cas_sd]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: input
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state is lower
than pt2_max in absolute value
interface: input
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: input
default: 0.75
[energy]
type: double precision
doc: "Calculated CAS-SD energy"
interface: output
[energy_pt2]
type: double precision
doc: "Calculated selected CAS-SD energy with PT2 correction"
interface: output

View File

@ -2,11 +2,14 @@ use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("FCI")
s = H_apply("CAS_SD")
print s
s = H_apply("CAS_SD_selected")
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("FCI_PT2")
s = H_apply("CAS_SD_PT2")
s.set_perturbation("epstein_nesbet_2x2")
print s

44
src/CAS_SD/README.rst Normal file
View File

@ -0,0 +1,44 @@
======================
CAS_SD_selected Module
======================
Selected CAS + SD module.
1) Set the different MO classes using the ``qp_set_mo_class`` command
2) Run the selected CAS+SD program
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -11,12 +11,12 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_fci) then
if (N_det > n_det_max_cas_sd) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = n_det_max_cas_sd
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
@ -28,17 +28,17 @@ program full_ci
print *, '-----'
endif
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_fci) then
if (N_det > n_det_max_cas_sd) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_fci
N_det = n_det_max_cas_sd
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
@ -60,7 +60,7 @@ program full_ci
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_generators
do i=1,N_det_generators
do i=1,min(N_det_generators,10)
do k=i,N_det_generators
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)

View File

@ -0,0 +1,87 @@
program full_ci
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
PROVIDE N_det_cas
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > n_det_max_cas_sd) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
endif
do while (N_det < n_det_max_cas_sd.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > n_det_max_cas_sd) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = n_det_max_cas_sd
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy(CI_energy)
if (abort_all) then
exit
endif
enddo
! Check that it is a CAS-SD
logical :: in_cas
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,10)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
call debug_det(psi_cas(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
do i=1,N_det
in_cas = .False.
degree_min = 1000
do k=1,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_det(1,1,i),degree,N_int)
degree_min = min(degree_min,degree)
enddo
if (degree_min > 2) then
print *, 'Error : This is not a CAS-SD : '
print *, 'Excited determinant:', degree_min
call debug_det(psi_det(1,1,k),N_int)
stop
endif
enddo
end

View File

@ -1,5 +0,0 @@
======================
CAS_SD_selected Module
======================
Selected CAS + SD module

View File

@ -1,32 +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_det_max_fci" )
T.set_doc ( "Max number of determinants in the wave function" )
T.set_ezfio_dir ( "full_ci" )
T.set_ezfio_name( "N_det_max_fci" )
T.set_output ( "output_full_ci" )
print T
T.set_type ( "logical" )
T.set_name ( "do_pt2_end" )
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
T.set_ezfio_name( "do_pt2_end" )
print T
T.set_type ( "double precision" )
T.set_name ( "pt2_max" )
T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
is lower than pt2_max in absolute value""" )
T.set_ezfio_name( "pt2_max" )
print T
T.set_type ( "double precision" )
T.set_name ( "var_pt2_ratio" )
T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio""" )
T.set_ezfio_name( "var_pt2_ratio" )
print T
END_SHELL

View File

@ -16,19 +16,20 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
Documentation
=============

View File

@ -20,20 +20,21 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -23,19 +23,21 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

View File

@ -32,17 +32,18 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

View File

@ -16,19 +16,20 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
Documentation
=============

View File

@ -13,6 +13,7 @@ program cisd
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
enddo
call save_wavefunction
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
! do i = 1, N_states
! print*,'eigvalues(i) = ',eigvalues(i)

View File

@ -1,6 +1,6 @@
[N_det_max_cisd_sc2]
type: Det_number_max
doc: Get n_det_max_cisd_sc2 from EZFIO file
doc: Max number of determinants
interface: input
default: 10000
@ -8,12 +8,12 @@ default: 10000
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: true
default: True
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state) is lower
than pt2_max in absolute value
doc: The selection process stops when the largest PT2 (for all the states) is lower
than abs(pt2_max)
interface: input
default: 0.0001

View File

@ -8,6 +8,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
Undocumented
Needed Modules
@ -17,20 +20,21 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `SC2 <http://github.com/LCPQ/quantum_package/tree/master/src/SC2>`_
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -14,6 +14,12 @@ Documentation
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
Undocumented
`n_det_max_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L1>`_
Get n_det_max_cisd from EZFIO file
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/options.irp.f#L18>`_
Get pt2_max from EZFIO file
Needed Modules
@ -23,19 +29,21 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

View File

@ -2,3 +2,38 @@
DDCI_selected Module
====================
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -1,4 +1,4 @@
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc $parameters )
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
use omp_lib
use bitmasks
implicit none
@ -14,7 +14,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
integer(bit_kind),allocatable :: keys_out(:,:,:)
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
integer, intent(in) :: iproc
integer, intent(in) :: iproc_in
integer(bit_kind), allocatable :: hole_save(:,:)
integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
@ -30,6 +30,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
integer, allocatable :: ia_ja_pairs(:,:,:)
integer, allocatable :: ib_jb_pairs(:,:)
double precision :: diag_H_mat_elem
integer :: iproc
integer(omp_lock_kind), save :: lck, ifirst=0
if (ifirst == 0) then
!$ call omp_init_lock(lck)
@ -38,12 +39,13 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
logical :: check_double_excitation
check_double_excitation = .True.
iproc = iproc_in
$initialization
$omp_parallel
!$ iproc = omp_get_thread_num()
allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
@ -248,7 +250,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
$finalization
end
subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $parameters )
subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $parameters )
use omp_lib
use bitmasks
implicit none
@ -262,7 +264,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
integer ,intent(in) :: i_generator
integer(bit_kind),intent(in) :: key_in(N_int,2)
integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
integer, intent(in) :: iproc
integer, intent(in) :: iproc_in
integer(bit_kind),allocatable :: keys_out(:,:,:)
integer(bit_kind),allocatable :: hole_save(:,:)
integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
@ -281,8 +283,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
logical, allocatable :: array_pairs(:,:)
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck, ifirst=0
integer :: iproc
logical :: check_double_excitation
iproc = iproc_in
check_double_excitation = .True.
$check_double_excitation
@ -295,6 +300,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
$initialization
$omp_parallel
!$ iproc = omp_get_thread_num()
allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
@ -396,7 +402,8 @@ subroutine $subroutine($params_main)
integer :: iproc
$initialization
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
nmax = mod( N_det_generators,nproc )
@ -406,6 +413,7 @@ subroutine $subroutine($params_main)
call wall_time(wall_0)
iproc = 0
allocate( mask(N_int,2,6) )
do i_generator=1,nmax
@ -443,12 +451,12 @@ subroutine $subroutine($params_main)
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator, 0 $params_post)
i_generator, iproc $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator, 0 $params_post)
i_generator, iproc $params_post)
endif
call wall_time(wall_1)
$printout_always
@ -463,7 +471,6 @@ subroutine $subroutine($params_main)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc)
call wall_time(wall_0)
iproc = 0
!$ iproc = omp_get_thread_num()
allocate( mask(N_int,2,6) )
!$OMP DO SCHEDULE(dynamic,1)

View File

@ -33,11 +33,10 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
@ -50,18 +49,23 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L95>`_
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L100>`_
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
after calling this function.
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L181>`_
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L15>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L45>`_
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L16>`_
Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines.
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L48>`_
Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
@ -80,26 +84,43 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L155>`_
Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L191>`_
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
If true, det is not in ref
If false, det may be in ref
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
Undocumented
`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
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L48>`_
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
True if the determinant ``det`` is in the wave function
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
Min and max values of the integers of the keys of the reference
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
`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
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/create_excitations.irp.f#L1>`_
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
on key_in
ispin = 1 == alpha
ispin = 2 == beta
i_ok = 1 == the excitation is possible
i_ok = -1 == the excitation is not possible
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L382>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L372>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
@ -146,10 +167,10 @@ Documentation
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L73>`_
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L164>`_
One-body density matrix
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L1>`_
@ -158,63 +179,162 @@ Documentation
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L2>`_
Alpha and beta one-body density matrix for each state
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L97>`_
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L80>`_
Alpha and beta one-body density matrix for each state
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
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>`_
rho(alpha) - rho(beta)
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L196>`_
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L81>`_
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L180>`_
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L108>`_
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L207>`_
Weights in the state-average calculation of the density matrix
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L295>`_
Return an integer*8 corresponding to a determinant index for searching
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
Computes the SVD of the Alpha x Beta determinant coefficient matrix
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
Returns a determinant with only the 3 highest electrons
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
Create a wave function from all possible alpha x beta determinants
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
Returns an integer*8 as :
.br
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
.br
|0<--- i1 ---><--- i2 ---><--- i3 --->|
.br
It encodes the value of the indices of the 3 highest MOs
in descending order
.br
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L32>`_
Maximum degree of excitation in the wf
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of determinants in the wave function
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L208>`_
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
Unique alpha determinants
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
Unique beta determinants
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
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#L229>`_
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L432>`_
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#L153>`_
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L228>`_
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L431>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L259>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L53>`_
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L35>`_
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
List of alpha determinants of psi_det
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
Unique alpha determinants
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
List of beta determinants of psi_det
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
Unique beta determinants
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L227>`_
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L258>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
function.
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
SVD wave function
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
SVD wave function
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
SVD wave function
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
Reads the determinants from the EZFIO file
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L310>`_
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
Save the wave function into the EZFIO file
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
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 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>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave
function.
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
Return an integer*8 corresponding to a determinant index for searching
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
@ -233,10 +353,13 @@ Documentation
single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L37>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L38>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
@ -245,7 +368,7 @@ Documentation
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
Diagonalization algorithm (Davidson or Lapack)
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L96>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
@ -256,15 +379,31 @@ Documentation
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>`_
N_states 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>`_
Replace the coefficients of the CI states by the coefficients of the
Replace the coefficients of the CI states_diag by the coefficients of the
eigenstates of the CI matrix
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
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>`_
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>`_
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>`_
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>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/excitations_utils.irp.f#L1>`_
Undocumented
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H
.br
@ -276,9 +415,16 @@ Documentation
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L163>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
key1 should come from psi_det_sorted_ab.
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L293>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
@ -287,16 +433,7 @@ Documentation
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L332>`_
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L392>`_
standard filter_connected_i_H_psi but returns in addition
.br
the array of the index of the non connected determinants to key1
@ -307,31 +444,156 @@ Documentation
.br
to repeat the excitations
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
idx(0) is the number of determinants that interact with key1
.br
Determinants are taken from the psi_det_sorted_ab array
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/guess_triplet.irp.f#L1>`_
Undocumented
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L2>`_
Transform a determinant to an occupation pattern
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L251>`_
Undocumented
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L143>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L42>`_
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>`_
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>`_
array of the occ_pattern present in the wf
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/occ_pattern.irp.f#L102>`_
Undocumented
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/options.irp.f#L40>`_
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>`_
Undocumented
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/program_beginer_determinants.irp.f#L7>`_
Undocumented
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L5>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L62>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L6>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L63>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L3>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L4>`_
CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L47>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L46>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L60>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L61>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L100>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/psi_cas.irp.f#L99>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/ref_bitmask.irp.f#L5>`_
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>`_
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>`_
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>`_
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>`_
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 value of S2 : S*(S+1)
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L82>`_
Undocumented
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L67>`_
array of the averaged values of the S^2 operator on the various states
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
Undocumented
z component of the Spin
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
z component of the Spin
`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L266>`_
Undocumented
`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_casino.irp.f#L1>`_
Undocumented
`save_dets_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L1>`_
Undocumented
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L37>`_
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_for_qmcchem.irp.f#L48>`_
Undocumented
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/save_natorb.irp.f#L1>`_
Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L962>`_
Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1007>`_
Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
@ -341,10 +603,10 @@ Documentation
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
.br
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1139>`_
Build connection proxy between determinants
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L900>`_
Computes <i|H|i>
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
@ -356,16 +618,16 @@ Documentation
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L816>`_
Applies get_excitation_degree to an array of determinants
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
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#L814>`_
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1055>`_
Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1071>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
@ -375,10 +637,13 @@ Documentation
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
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#L491>`_
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L492>`_
Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L631>`_
<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#L527>`_
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L713>`_
<key|H|psi> for the various Nstate
.br
returns in addition
@ -391,11 +656,33 @@ Documentation
.br
to repeat the excitations
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L760>`_
<key|H|psi> for the various Nstate
.br
returns in addition
.br
the array of the index of the non connected determinants to key1
.br
in order to know what double excitation can be repeated on key1
.br
idx_repeat(0) is the number of determinants that can be used
.br
to repeat the excitations
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
<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>`_
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>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
Undocumented
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
H matrix on the basis of the slater deter;inants defined by psi_det
H matrix on the basis of the slater determinants defined by psi_det

View File

@ -95,9 +95,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo
i += 1
! if (i > N_det) then
! return
! endif
if (i > N_det) then
return
endif
!DIR$ FORCEINLINE
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
@ -116,39 +116,39 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_sorted_bit = i
exit
! return
! exit
return
endif
endif
i += 1
if (i > N_det) then
exit
! return
! exit
return
endif
enddo
! DEBUG is_in_wf
if (is_in_wavefunction) then
degree = 1
do i=1,N_det
integer :: degree
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
exit
endif
enddo
if (degree /=0) then
stop 'pouet 1'
endif
else
do i=1,N_det
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
stop 'pouet 2'
endif
enddo
endif
! if (is_in_wavefunction) then
! degree = 1
! do i=1,N_det
! integer :: degree
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! exit
! endif
! enddo
! if (degree /=0) then
! stop 'pouet 1'
! endif
! else
! do i=1,N_det
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! stop 'pouet 2'
! endif
! enddo
! endif
! END DEBUG is_in_wf
end

View File

@ -3,7 +3,7 @@ program det_svd
BEGIN_DOC
! Computes the SVD of the Alpha x Beta determinant coefficient matrix
END_DOC
integer :: i,j
integer :: i,j,k
read_wf = .True.
TOUCH read_wf
@ -40,17 +40,22 @@ program det_svd
print *, 'N_det_alpha = ', N_det_alpha_unique
print *, 'N_det_beta = ', N_det_beta_unique
print *, ''
! do i=1,N_det_alpha_unique
! do j=1,N_det_beta_unique
! print *, i,j,psi_svd_matrix(i,j,:)
! enddo
! enddo
print *, ''
call diagonalize_ci
print *, 'Energy = ', ci_energy
do i=1,N_det_alpha_unique
do j=1,N_det_beta_unique
do k=1,N_states
if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
psi_svd_matrix(i,j,k) = 0.d0
endif
enddo
enddo
enddo
print *, ''
print *, psi_svd_coefs(1:20,1)
! call save_wavefunction
call save_wavefunction
end

View File

@ -467,33 +467,52 @@ END_PROVIDER
! to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, &
psi_det_sorted_bit, psi_coef_sorted_bit)
END_PROVIDER
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
use bitmasks
implicit none
integer, intent(in) :: Ndet
integer(bit_kind), intent(in) :: det_in (N_int,2,psi_det_size)
double precision , intent(in) :: coef_in(psi_det_size,N_states)
integer(bit_kind), intent(out) :: det_out (N_int,2,psi_det_size)
double precision , intent(out) :: coef_out(psi_det_size,N_states)
BEGIN_DOC
! Determinants are sorted are sorted according to their det_search_key.
! Useful to accelerate the search of a random determinant in the wave
! function.
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( iorder(N_det), bit_tmp(N_det) )
allocate ( iorder(Ndet), bit_tmp(Ndet) )
do i=1,N_det
do i=1,Ndet
iorder(i) = i
!$DIR FORCEINLINE
bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int)
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
call i8sort(bit_tmp,iorder,Ndet)
!DIR$ IVDEP
do i=1,N_det
do i=1,Ndet
do j=1,N_int
psi_det_sorted_bit(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted_bit(j,2,i) = psi_det(j,2,iorder(i))
det_out(j,1,i) = det_in(j,1,iorder(i))
det_out(j,2,i) = det_in(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_bit(i,k) = psi_coef(iorder(i),k)
coef_out(i,k) = coef_in(iorder(i),k)
enddo
enddo
deallocate(iorder, bit_tmp)
END_PROVIDER
end
subroutine int_of_3_highest_electrons( det_in, res, Nint )
implicit none

114
src/Dets/psi_cas.irp.f Normal file
View File

@ -0,0 +1,114 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_cas, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_cas ]
implicit none
BEGIN_DOC
! 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.
END_DOC
integer :: i, k, l
logical :: good
N_det_cas = 0
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
enddo
if (good) then
exit
endif
enddo
if (good) then
N_det_cas = N_det_cas+1
do k=1,N_int
psi_cas(k,1,N_det_cas) = psi_det(k,1,i)
psi_cas(k,2,N_det_cas) = psi_det(k,2,i)
enddo
idx_cas(N_det_cas) = i
do k=1,N_states
psi_cas_coef(N_det_cas,k) = psi_coef(i,k)
enddo
endif
enddo
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_cas_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! CAS determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_cas, psi_cas_coef, &
psi_cas_sorted_bit, psi_cas_coef_sorted_bit)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_cas_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_non_cas, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_non_cas ]
implicit none
BEGIN_DOC
! Set of determinants which are not part of the CAS, defined from the application
! of the CAS bitmask on the determinants.
! idx_non_cas gives the indice of the determinant in psi_det.
END_DOC
integer :: i_non_cas,j,k
integer :: degree
logical :: in_cas
i_non_cas =0
do k=1,N_det
in_cas = .False.
do j=1,N_det_cas
call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
if (degree == 0) then
in_cas = .True.
exit
endif
enddo
if (.not.in_cas) then
double precision :: hij
i_non_cas += 1
do j=1,N_int
psi_non_cas(j,1,i_non_cas) = psi_det(j,1,k)
psi_non_cas(j,2,i_non_cas) = psi_det(j,2,k)
enddo
do j=1,N_states
psi_non_cas_coef(i_non_cas,j) = psi_coef(k,j)
enddo
idx_non_cas(i_non_cas) = k
endif
enddo
N_det_non_cas = i_non_cas
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_cas_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! CAS determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_non_cas, psi_non_cas_coef, &
psi_non_cas_sorted_bit, psi_non_cas_coef_sorted_bit)
END_PROVIDER

View File

@ -42,8 +42,10 @@ subroutine save_dets_qmcchem
enddo
close(31)
call system('gzip -f '//trim(ezfio_filename)//'/mo_basis/mo_classif')
end
program save_for_qmc
call save_dets_qmcchem
call write_spindeterminants
end

View File

@ -7,4 +7,8 @@ spindeterminants
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
n_svd_coefs integer
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)

View File

@ -26,7 +26,7 @@ subroutine write_spindeterminants
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
@ -38,7 +38,54 @@ subroutine write_spindeterminants
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

View File

@ -4,3 +4,32 @@ FCIdump Module
Interface for the `NECI <https://github.com/ghb24/NECI_STABLE>`_ Full-CI QMC program.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -14,7 +14,7 @@ default: 10000
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: input
default: true
default: True
[PT2_max]
type: PT2_energy
@ -32,11 +32,11 @@ default: 0.75
[energy]
type: double precision
doc: "Calculated Full CI energy"
doc: Calculated Selected FCI energy
interface: output
[energy_pt2]
type: double precision
doc: "Calculated Full CI energy"
doc: Calculated FCI energy + PT2
interface: output

View File

@ -10,7 +10,10 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
Undocumented
@ -22,18 +25,20 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_

View File

@ -3,3 +3,55 @@ Generators_CAS Module
=====================
The generator determinants are those filtered by the ``cas_bitmask`` mask.
Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
The active space is defined by the ``reference_bitmask``.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_
Number of generator detetrminants
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_
Memo to skip useless selectors
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_
Size of the select_max array
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -62,7 +62,6 @@ END_PROVIDER
psi_det_generators(k,2,m) = psi_det(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef(m,:)
! call debug_det(psi_det_generators(1,1,m),N_int)
endif
enddo

View File

@ -11,20 +11,26 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L22>`_
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L55>`_
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>`_
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L44>`_
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L38>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L60>`_
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L37>`_
For Single reference wave functions, the generator is the
Hartree-Fock determinant
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L78>`_
Memo to skip useless selectors
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
Percentage of the norm of the state-averaged wave function to
consider for the generators
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L70>`_
Size of the select_max array
@ -35,12 +41,13 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_

View File

@ -11,11 +11,12 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
@ -36,16 +37,16 @@ Documentation
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
Alpha Fock matrix in AO basis set
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
Fock matrix on the MO basis
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
Fock matrix in AO basis set
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
Fock matrix on the MO basis
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
@ -78,24 +79,30 @@ Documentation
K = Fb - Fa
.br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
Undocumented
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
Hartree-Fock energy
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
Density matrix in the AO basis
S^-1 Density matrix in the AO basis S^-1
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
Alpha density matrix in the AO basis
S^-1 x Alpha density matrix in the AO basis x S^-1
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
Beta density matrix in the AO basis
S^-1 Beta density matrix in the AO basis x S^-1
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L7>`_
`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
Undocumented
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
Create an MO guess if no MOs are present in the EZFIO directory
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
Run SCF calculation
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
Undocumented
@ -105,7 +112,7 @@ Documentation
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
Diagonal Fock matrix in the MO basis
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
diagonal element of the fock matrix calculated as the sum over all the interactions
with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@ -113,20 +120,8 @@ Documentation
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
Diagonal Fock matrix in the MO basis
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
Energy of the reference bitmask used in Slater rules
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
Energy of the reference bitmask used in Slater rules
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
Energy of the reference bitmask used in Slater rules
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
Energy of the reference bitmask used in Slater rules
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
Energy of the reference bitmask used in Slater rules
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
Build the MOs using the extended Huckel model

View File

@ -23,11 +23,11 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
Documentation
=============
@ -45,29 +45,58 @@ Documentation
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
Density matrix in MO basis (virtual MOs)
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_
Undocumented
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L126>`_
Transform A from the AO basis to the MO basis
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L210>`_
subroutine that rotates the jth MO with the kth MO
to give two new MO's that are
'+' = 1/sqrt(2) (|j> + |k>)
'-' = 1/sqrt(2) (|j> - |k>)
by convention, the '+' MO is in the lower index (min(j,k))
by convention, the '-' MO is in the greater index (max(j,k))
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L28>`_
Molecular orbital coefficients on AO basis set
mo_coef(i,j) = coefficient of the ith ao on the jth mo
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L60>`_
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L71>`_
Molecular orbital coefficients on AO basis set
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L29>`_
Molecular orbital coefficients on AO basis set
mo_coef(i,j) = coefficient of the ith ao on the jth mo
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L78>`_
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L102>`_
MO occupation numbers
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L152>`_
Transform A from the MO basis to the AO basis
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L184>`_
Transform A from the MO basis to the S^-1 AO basis
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
Total number of molecular orbitals and the size of the keys corresponding
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L18>`_
Aligned variable for dimensioning of arrays
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L22>`_
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L89>`_
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L24>`_
Undocumented
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L62>`_
Undocumented
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L144>`_
Undocumented
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_

View File

@ -8,7 +8,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
Undocumented
@ -20,18 +20,20 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

4
src/MRCC/EZFIO.cfg Normal file
View File

@ -0,0 +1,4 @@
[energy]
type: double precision
doc: Calculated MRCC energy
interface: output

View File

@ -2,13 +2,13 @@ use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
s = H_apply("mrcc")
s = H_apply("mrcc_simple")
s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
s.data["declarations"] += """
integer, intent(in) :: Ndet_sd
double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
"""
s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["keys_work"] = "call mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
s.data["decls_main"] += """
@ -18,8 +18,14 @@ s.data["decls_main"] += """
s.data["finalization"] = ""
s.data["copy_buffer"] = ""
s.data["generate_psi_guess"] = ""
s.data["size_max"] = "256"
s.data["size_max"] = "3072"
print s
s.data["subroutine"] = "H_apply_mrcc"
s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
print s
END_SHELL

View File

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

View File

@ -1,14 +1,91 @@
-4.142795384334731
===========
MRCC Module
===========
4.695183071437694E-002
Determinant 64
---------------------------------------------
000000000000002E|000000000000002E
|-+++-+----------------------------------------------------------|
|-+++-+----------------------------------------------------------|
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
Undocumented
`run <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L10>`_
Undocumented
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L42>`_
Undocumented
`run_mrcc_test <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L29>`_
Undocumented
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L202>`_
Undocumented
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L15>`_
Undocumented
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L156>`_
Undocumented
`psi_cas_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L3>`_
Locks on CAS determinants to fill delta_ij
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
Eigenvectors/values of the CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L132>`_
N_states lowest eigenvalues of the dressed CI matrix
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
Dressing matrix in N_det basis
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
Dressing matrix in SD basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L147>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
[ Simple | MRCC ]
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
Dressed H with Delta_ij
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
cm/<Psi_0|H|D_m>
CAS-SD: -4.14214374069306
: -4.14230904320551
E0 = -11.5634986758976

View File

@ -3,41 +3,65 @@ program mrcc
read_wf = .True.
TOUCH read_wf
call run
call run_mrcc
! call run_mrcc_test
end
subroutine run
implicit none
print *, N_det
print *, N_det_cas
print *, N_det_sd
! call update_generators
integer :: i
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coefs(i,:)
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
! print *, 'SD'
! print *, '=='
! do i=1,N_det_sd
! print *, psi_sd_coefs(i,:)
! call debug_det(psi_sd(1,1,i),N_int)
! enddo
!
print *, 'MRCC'
print *, '===='
print *, ci_energy(:)
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
print *, ci_energy_dressed(:)
! print *, 'max', maxval(delta_ij_sd)
! print *, 'min', minval(delta_ij_sd)
!
! do i=1,N_det
! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
! do i=1,N_det_non_cas
! print *, psi_non_cas_coef(i,:)
! call debug_det(psi_non_cas(1,1,i),N_int)
! enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end
subroutine run_mrcc_test
implicit none
integer :: i,j
double precision :: pt2
pt2 = 0.d0
do j=1,N_det
do i=1,N_det
pt2 += psi_coef(i,1)*psi_coef(j,1) * delta_ij(i,j,1)
enddo
enddo
print *, ci_energy(1)
print *, ci_energy(1)+pt2
end
subroutine run_mrcc
implicit none
integer :: i,j
double precision :: E_new, E_old, delta_e
integer :: iteration
E_new = 0.d0
delta_E = 1.d0
iteration = 0
do while (delta_E > 1.d-8)
iteration += 1
print *, '==========================='
print *, 'MRCC Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCC energy")
call diagonalize_ci_dressed
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_energy(ci_energy_dressed(1))
! call save_wavefunction
end

View File

@ -1,15 +1,169 @@
subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
use omp_lib
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ]
implicit none
BEGIN_DOC
! Locks on CAS determinants to fill delta_ij
END_DOC
integer :: i
do i=1,psi_det_size
call omp_init_lock( psi_cas_lock(i) )
enddo
END_PROVIDER
subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Ndet_sd
double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
integer, intent(in) :: Ndet
double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,l
integer :: degree_alpha(psi_det_size)
integer :: idx_alpha(0:psi_det_size)
logical :: good
integer(bit_kind) :: tq(Nint,2,n_selected)
integer :: N_tq, c_ref ,degree
integer :: connected_to_ref
double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
double precision, allocatable :: dIa_hla(:,:)
double precision :: haj, phase, phase2
double precision :: f(N_states), ci_inv(N_states)
integer :: exc(0:2,2,2)
integer :: h1,h2,p1,p2,s1,s2
integer(bit_kind) :: tmp_det(Nint,2)
integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
allocate (dIa_hla(N_states,Ndet))
! |I>
! |alpha>
do i_alpha=1,N_tq
call get_excitation_degree_vector(psi_non_cas,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_cas,idx_alpha)
! |I>
do i_I=1,N_det_cas
! Find triples and quadruple grand parents
call get_excitation_degree(tq(1,1,i_alpha),psi_cas(1,1,i_I),degree,Nint)
if (degree > 4) then
cycle
endif
do i_state=1,N_states
dIa(i_state) = 0.d0
enddo
! <I| <> |alpha>
do k_sd=1,idx_alpha(0)
call get_excitation_degree(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),degree,Nint)
if (degree > 2) then
cycle
endif
! <I| /k\ |alpha>
! <I|H|k>
call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),Nint,hIk)
do i_state=1,N_states
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
enddo
! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_cas(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
do k=1,N_int
tmp_det(k,1) = psi_cas(k,1,i_I)
tmp_det(k,2) = psi_cas(k,2,i_I)
enddo
! Hole (see list_to_bitstring)
iint = ishft(h1-1,-bit_kind_shift) + 1
ipos = h1-ishft((iint-1),bit_kind_shift)-1
tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
! Particle
iint = ishft(p1-1,-bit_kind_shift) + 1
ipos = p1-ishft((iint-1),bit_kind_shift)-1
tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
if (degree_alpha(k_sd) == 2) then
! Hole (see list_to_bitstring)
iint = ishft(h2-1,-bit_kind_shift) + 1
ipos = h2-ishft((iint-1),bit_kind_shift)-1
tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
! Particle
iint = ishft(p2-1,-bit_kind_shift) + 1
ipos = p2-ishft((iint-1),bit_kind_shift)-1
tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
endif
! <I| \l/ |alpha>
do i_state=1,N_states
dka(i_state) = 0.d0
enddo
do l_sd=k_sd+1,idx_alpha(0)
call get_excitation_degree(tmp_det,psi_non_cas(1,1,idx_alpha(l_sd)),degree,Nint)
if (degree == 0) then
call get_excitation(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hIl)
do i_state=1,N_states
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
enddo
exit
endif
enddo
do i_state=1,N_states
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
enddo
enddo
do i_state=1,N_states
ci_inv(i_state) = 1.d0/psi_cas_coef(i_I,i_state)
enddo
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
call i_h_j(tq(1,1,i_alpha),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hla)
do i_state=1,N_states
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
enddo
enddo
call omp_set_lock( psi_cas_lock(i_I) )
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
do i_state=1,N_states
delta_ij_(idx_non_cas(k_sd),idx_cas(i_I),i_state) += dIa_hla(i_state,k_sd)
delta_ij_(idx_cas(i_I),idx_non_cas(k_sd),i_state) += dIa_hla(i_state,k_sd)
delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
enddo
enddo
call omp_unset_lock( psi_cas_lock(i_I) )
enddo
enddo
deallocate (dIa_hla)
end
subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint, iproc
integer, intent(in) :: Ndet_non_cas
double precision, intent(inout) :: delta_ij_non_cas_(Ndet_non_cas,Ndet_non_cas,*)
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m
integer :: new_size
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
logical :: good
@ -18,6 +172,51 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
integer :: N_tq, c_ref
integer :: connected_to_ref
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
! Compute <k|H|a><a|H|j> / (E0 - Haa)
double precision :: hka, haa
double precision :: haj
double precision :: f(N_states)
do i=1,N_tq
call get_excitation_degree_vector(psi_non_cas,tq(1,1,i),degree,Nint,Ndet_non_cas,idx)
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
do m=1,N_states
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
enddo
do k=1,idx(0)
call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(k)),Nint,hka)
do j=k,idx(0)
call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(j)),Nint,haj)
do m=1,N_states
delta_ij_non_cas_(idx(k), idx(j),m) += haj*hka* f(m)
delta_ij_non_cas_(idx(j), idx(k),m) += haj*hka* f(m)
enddo
enddo
enddo
enddo
end
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
use bitmasks
implicit none
integer, intent(in) :: i_generator,n_selected, Nint
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
integer :: i,j,k,m
logical :: is_in_wavefunction
integer :: degree(psi_det_size)
integer :: idx(0:psi_det_size)
logical :: good
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
integer, intent(out) :: N_tq
integer :: c_ref
integer :: connected_to_ref
N_tq = 0
do i=1,N_selected
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
@ -48,143 +247,11 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
endif
enddo
! Compute <k|H|a><a|H|j> / (E0 - Haa)
double precision :: hka, haa
double precision :: haj
double precision :: f(N_states)
do i=1,N_tq
call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
do m=1,N_states
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
enddo
do k=1,idx(0)
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
do j=k,idx(0)
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
do m=1,N_states
delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
enddo
enddo
enddo
enddo
end
BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in SD basis
END_DOC
delta_ij_sd = 0.d0
call H_apply_mrcc(delta_ij_sd,N_det_sd)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
do m=1,N_states
do j=1,N_det_sd
do i=1,N_det_sd
delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
if (i==j) then
print *, i, delta_ij(i,j,1), h_matrix_all_dets(i,j)
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
stop 'use Lapack'
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the dressed CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_Dets)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
write(st,'(I4)') j
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
enddo
END_PROVIDER

View File

@ -1,150 +1,161 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
implicit none
BEGIN_DOC
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask)
else
do i=1,N_cas_bitmask
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_cas ]
implicit none
BEGIN_DOC
! Number of generator detetrminants
END_DOC
integer :: i,k,l
logical :: good
call write_time(output_dets)
N_det_cas = 0
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
enddo
if (good) then
exit
endif
enddo
if (good) then
N_det_cas += 1
endif
enddo
N_det_cas = max(N_det_cas, 1)
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
implicit none
BEGIN_DOC
! For Single reference wave functions, the generator is the
! Hartree-Fock determinant
END_DOC
integer :: i, k, l, m
logical :: good
m=0
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
enddo
if (good) then
exit
endif
enddo
if (good) then
m = m+1
do k=1,N_int
psi_cas(k,1,m) = psi_det(k,1,i)
psi_cas(k,2,m) = psi_det(k,2,i)
enddo
idx_cas(m) = i
do k=1,N_states
psi_cas_coefs(m,k) = psi_coef(i,k)
enddo
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_sd]
implicit none
BEGIN_DOC
! SD
END_DOC
integer :: i_sd,j,k
integer :: degree
logical :: in_cas
i_sd =0
do k=1,N_det
in_cas = .False.
do j=1,N_det_cas
call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
if (degree == 0) then
in_cas = .True.
exit
endif
enddo
if (.not.in_cas) then
double precision :: hij
i_sd += 1
psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
idx_sd(i_sd) = k
endif
enddo
N_det_sd = i_sd
END_PROVIDER
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m>
END_DOC
integer :: i,k
double precision :: ihpsi(N_states)
do i=1,N_det_sd
call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
size(psi_cas_coefs,1), n_states, ihpsi)
do i=1,N_det_non_cas
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
size(psi_cas_coef,1), n_states, ihpsi)
double precision :: hij
do k=1,N_states
if (dabs(ihpsi(k)) < 1.d-6) then
lambda_mrcc(i,k) = 0.d0
if (dabs(ihpsi(k)) > 1.d-5) then
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
lambda_mrcc(k,i) = min( lambda_mrcc (k,i),0.d0 )
else
lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
lambda_mrcc(k,i) = 0.d0
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ character*(32), dressing_type ]
implicit none
BEGIN_DOC
! [ Simple | MRCC ]
END_DOC
dressing_type = "MRCC"
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in SD basis
END_DOC
delta_ij_non_cas = 0.d0
call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
if (dressing_type == "MRCC") then
call H_apply_mrcc(delta_ij,N_det)
else if (dressing_type == "Simple") then
do m=1,N_states
do j=1,N_det_non_cas
do i=1,N_det_non_cas
delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m)
enddo
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
stop 'use Lapack'
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the dressed CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_Dets)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
enddo
END_PROVIDER
subroutine diagonalize_CI_dressed
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
SOFT_TOUCH psi_coef
end

View File

@ -16,6 +16,10 @@ default: ezfio
veryclean:
$(QPACKAGE_ROOT)/scripts/clean_modules.sh $(ALL_MODULES)
# Define the dict [type in EZFIO.cfg] = ocaml type , f90 type
# If you change the qptypes_generator.ml, you need to rm this
# For simplicity add this to the veryclean rule
rm $(QPACKAGE_ROOT)/scripts/ezfio_interface/fancy_type.p
$(ALL_MODULES): ezfio
$(QPACKAGE_ROOT)/scripts/build_modules.sh $@

View File

@ -2,3 +2,40 @@
Molden Module
=============
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`print_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L1>`_
Undocumented
`write_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L63>`_
Undocumented
`write_geometry <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L45>`_
Undocumented
`write_intro_gamess <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L26>`_
Undocumented
`write_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Molden/print_mo.irp.f#L112>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

View File

@ -18,30 +18,10 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
array of the mono electronic hamiltonian on the AOs basis
: sum of the kinetic and nuclear electronic potential
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
Overlap between absolute value of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)`
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
Undocumented
@ -72,58 +52,63 @@ Documentation
.br
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L126>`_
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125>`_
array of the priminitve basis kinetic integrals
\langle \chi_i |\hat{T}| \chi_j \rangle
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
Undocumented
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
array of the mono electronic hamiltonian on the MOs basis
: sum of the kinetic and nuclear electronic potential
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
Undocumented
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
Undocumented
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L67>`_
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
where Rk is the geometry of the kth atom
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L214>`_
Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L342>`_
Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L484>`_
Undocumented
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L135>`_
Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L465>`_
Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L529>`_
Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L513>`_
Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L542>`_
Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L558>`_
Undocumented
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
Undocumented
interaction nuclear electron on the MO basis
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L30>`_
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
where Rk is the geometry of the kth atom
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_
Undocumented
@ -173,7 +158,7 @@ Documentation
array of the integrals of AO_i * y^2 AO_j
array of the integrals of AO_i * z^2 AO_j
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L359>`_
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L365>`_
Undocumented
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L318>`_
@ -182,7 +167,7 @@ Documentation
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L265>`_
Undocumented
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L374>`_
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L380>`_
Undocumented
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L226>`_

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_selected DDCI_selected MRCC
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

View File

@ -22,6 +22,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
Array of the name of element, sorted by nuclear charge (integer)
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L23>`_
Nuclear charges
@ -65,8 +68,11 @@ Documentation
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_
Number of nuclei
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L187>`_
Nuclear repulsion energy
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
Centroid of the positive charges

View File

@ -39,5 +39,23 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
Initial CPU and wall times when printing in the output files
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L88>`_
Write an logical value in output
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
Write a double precision value in output
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
Write an integer value in output
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
Write a time stamp in the output for chronological reconstruction

View File

@ -8,7 +8,18 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L27>`_
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L33>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
@ -28,7 +39,29 @@ Documentation
.br
n_double_selectors = number of double excitations in the selectors determinants
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L34>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L31>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L35>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
@ -48,6 +81,39 @@ Documentation
.br
n_double_selectors = number of double excitations in the selectors determinants
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L32>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L29>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L30>`_
energy of correlation per determinant respect to the Hartree Fock determinant
.br
for the all the double excitations in the selectors determinants
.br
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
.br
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
.br
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L5>`_
degree of excitation respect to Hartree Fock for the wave function
.br
@ -57,23 +123,40 @@ Documentation
.br
n_double_selectors = number of double excitations in the selectors determinants
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L26>`_
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L20>`_
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L48>`_
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L42>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L49>`_
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L76>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L43>`_
Determinants on which we apply <i|H|psi> for perturbation.
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L21>`_
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L77>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L63>`_
Diagonal elements of the H matrix for each selectors
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L78>`_
Determinants on which we apply <i|H|j>.
They are sorted by the 3 highest electrons in the alpha part,
then by the 3 highest electrons in the beta part to accelerate
the research of connected determinants.
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L15>`_
Undocumented
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
Percentage of the norm of the state-averaged wave function to
consider for the selectors
Needed Modules
@ -83,12 +166,13 @@ Needed Modules
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_

View File

@ -451,3 +451,6 @@ subroutine set_zero_extra_diag(i1,i2,matrix,lda,m)
end

View File

@ -10,35 +10,104 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
Apply the rotation found by find_rotation
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
Find A.C = B
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
Find C = A^-1
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
.br
eigevalues(i) = ith lowest eigenvalue of the H matrix
.br
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
.br
overlap : overlap matrix
.br
LDA : leftmost dimension of overlap array
.br
N : Overlap matrix is NxN (array is (LDA,N) )
.br
C : Coefficients of the vectors to orthogonalize. On exit,
orthogonal vectors
.br
LDC : leftmost dimension of C
.br
m : Coefficients matrix is MxN, ( array is (LDC,N) )
.br
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
Undocumented
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L1>`_
If True, all the calculation is aborted
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L10>`_
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L11>`_
If True, all the calculation is aborted
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L33>`_
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L30>`_
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L18>`_
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L243>`_
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
Add two polynomials
D(t) =! D(t) +( B(t)+C(t))
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L271>`_
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L334>`_
Add a polynomial multiplied by a constant
D(t) =! D(t) +( cst * B(t))
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L345>`_
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L408>`_
function that calculates the following integral
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L121>`_
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L184>`_
Gaussian product in 1D.
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L163>`_
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L226>`_
Gaussian product in 1D.
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
@ -50,108 +119,148 @@ Documentation
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L122>`_
Transforms the product of
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
.br
into
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_
Transform the product of
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
into
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L477>`_
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
Hermite polynomial
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L201>`_
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t))
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L300>`_
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
Recenter two polynomials
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L373>`_
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L436>`_
.. math::
.br
\int_0^1 dx \exp(-p x^2) x^n
.br
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L533>`_
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L596>`_
Standard version of rint
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L502>`_
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L565>`_
Version of rint for large values of n
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L421>`_
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
Needed for the calculation of two-electron integrals.
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
Undocumented
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_
.. math::
.br
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
.br
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L37>`_
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L113>`_
.. math::
.br
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
S = S_x S_y S_z
.br
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L99>`_
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L175>`_
.. math ::
.br
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
.br
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L70>`_
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L29>`_
Current status for displaying progress bars. Global variable.
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L27>`_
Current status for displaying progress bars. Global variable.
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L28>`_
Current status for displaying progress bars. Global variable.
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L31>`_
Current status for displaying progress bars. Global variable.
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L30>`_
Current status for displaying progress bars. Global variable.
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L45>`_
Display a progress bar with documentation of what is happening
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L1>`_
Starts the progress bar
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L19>`_
Stop the progress bar
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
Compute 1st dimension such that it is aligned for vectorization.
`all_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
Dummy provider to provide all utils
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L341>`_
Undocumented
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L52>`_
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
Binomial coefficients
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L21>`_
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
.. math ::
.br
\frac{i!}{j!(i-j)!}
.br
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L53>`_
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
Binomial coefficients
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L129>`_
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L137>`_
n!!
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L85>`_
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L171>`_
n!!
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L117>`_
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
1/n!
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
1/i
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L275>`_
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
n!
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L317>`_
Normalizes vector u
u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L202>`_
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
Number of current OpenMP threads
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L244>`_
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L286>`_
Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L218>`_
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L260>`_
Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L187>`_
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L229>`_
The equivalent of cpu_time, but for the wall time.
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L162>`_
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L204>`_
Write the last git commit in file iunit.