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Code Issues Releases Wiki Activity

Merge pull request #91 from TApplencourt/master

Browse Source 
Fix update Readme
This commit is contained in:
Thomas Applencourt 2015-07-03 14:21:36 +02:00
commit 15a7b0e367
23 changed files with 236 additions and 289 deletions
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19
configure vendored
View File

@ -72,8 +72,7 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=
' Ocaml, Opam and the Core library (it will take some time roughly 20min)',
description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)',
default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info(
@ -416,10 +415,8 @@ def create_ninja_and_rc(l_installed):
"""
d_print = {
"qp_root": "Creating quantum_package.rc...",
"build": "Creating build.ninja..."
}
d_print = {"qp_root": "Creating quantum_package.rc...",
"build": "Creating build.ninja..."}
length = max(map(len, d_print.values()))
@ -473,10 +470,16 @@ def create_ninja_and_rc(l_installed):
"qp_create_ninja.py")
l = [qp_create_ninja, "create"] + sys.argv[1:]
try:
subprocess.check_call(" ".join(l), shell=True)
with open('/dev/null', 'w') as dnull:
subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
except:
raise
print "[ FAIL ]"
print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
print "Exit..."
sys.exit(1)
else:
print "[ OK ]"

2
plugins/DDCI_selected/ddci.irp.f
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@ -1,4 +1,4 @@
program full_ci
program ddci
implicit none
integer :: i,k

46
plugins/Full_CI/README.rst
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@ -14,7 +14,7 @@ Documentation
Undocumented
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@ -25,126 +25,126 @@ Documentation
Assume N_int is already provided.
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

1
plugins/Hartree_Fock/.gitignore vendored
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@ -6,7 +6,6 @@ tags
irpf90.make
Makefile
Makefile.depend
build.ninja
.ninja_log
.ninja_deps
ezfio_interface.irp.f

2
plugins/loc_cele/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
AO_Basis Electrons Ezfio_files MO_Basis Nuclei Utils
MO_Basis

14
plugins/loc_cele/README.rst
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@ -1,7 +1,3 @@
===============
loc_cele Module
===============
Documentation
=============
@ -9,7 +5,10 @@ Documentation
.. by the `update_README.py` script.
`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/src/loc_cele/loc_cele.irp.f#L1>`_
Undocumented
This program performs a localization of the active orbitals
of a CASSCF wavefunction, reading the orbitals from a RASORB
file of molcas.
id1=max number of MO in a given symmetry.
Needed Modules
==============
@ -19,10 +18,5 @@ Needed Modules
.. image:: tree_dependency.png
* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

25
plugins/loc_cele/loc_cele.irp.f
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@ -2,25 +2,12 @@
implicit none
!
! This program performs a localization of the active orbitals
! of a CASSCF wavefunction, reading the orbitals from a RASORB
! file of molcas.
!
! id1=max number of MO in a given symmetry.
!
BEGIN_DOC
! This program performs a localization of the active orbitals
! of a CASSCF wavefunction, reading the orbitals from a RASORB
! file of molcas.
! id1=max is the number of MO in a given symmetry.
END_DOC
integer id1

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9
scripts/compilation/qp_create_ninja.py
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@ -520,11 +520,14 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
root_module = dict_root_path[module]
tags = join(root_module.abs, "tags")
str_depend = " ".join(d_irp[path_module]["l_depend"])
tree = join(root_module.abs, "tree_dependency.png")
l_string = ["build {0}: build_readme {1} {2}".format(path_readme,
tags,
tree),
l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme,
tags,
str_depend,
tree),
" module_root = {0}".format(root_module.abs),
" module_abs = {0}".format(path_module.abs),
" module_rel = {0}".format(path_module.rel), ""]

26
scripts/ezfio_interface/ei_handler.py
View File

@ -239,13 +239,13 @@ def get_dict_config_file(module_obj):
# Check if type is avalaible
try:
type_ = config_file.get(section, "type")
type_ = config_file.get(section, "type").strip()
except ConfigParser.NoOptionError:
error("type", pvd, module_obj.path)
sys.exit(1)
if type_ not in type_dict:
print "{0} not avalaible. Choose in:".format(type_)
print "{0} not avalaible. Choose in:".format(type_).strip()
print ", ".join(sorted([i for i in type_dict]))
sys.exit(1)
else:
@ -279,13 +279,16 @@ def get_dict_config_file(module_obj):
d[pvd][option] = d_default[option]
# If interface is input we need a default value information
if "ocaml" in d[pvd]["interface"]:
try:
default_raw = config_file.get(section, "default")
except ConfigParser.NoOptionError:
try:
default_raw = config_file.get(section, "default")
except ConfigParser.NoOptionError:
if "ocaml" in d[pvd]["interface"]:
error("default", pvd, module_obj.path)
sys.exit(1)
else:
pass
else:
try:
d[pvd]["default"] = is_bool(default_raw)
except TypeError:
@ -367,7 +370,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
size_raw = str(size_raw)
if size_raw.startswith('='):
size_convert = size_raw
size_convert = size_raw.replace('.', '_')
else:
size_raw = provider_info["size"].translate(None, "()")
size_raw = size_raw.replace('.', '_')
@ -435,13 +438,18 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
# It is the last so we don't need to right align it
str_size = size_format_to_ezfio(size_raw) if size_raw else ""
if "default" in provider_info and provider_info["default"].fortran.startswith("="):
str_default = provider_info["default"].fortran.replace('.', '_')
else:
str_default = ""
# Get the string in to good format (left align and co)
str_name = str_name_format(name_raw)
str_fortran_type = str_type_format(fortran_type_raw)
# Return the string
if config_or_default == "config":
s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
s = " {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default)
elif config_or_default == "default":
try:
str_value = provider_info["default"].ocaml

3
scripts/generate_h_apply.py
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@ -43,7 +43,8 @@ class H_apply(object):
self.perturbation = None
#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
s["omp_parallel"] = """ PROVIDE elec_num_tab
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &

1
src/.gitignore vendored
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@ -23,3 +23,4 @@ QmcChem
Selectors_full
Selectors_no_sorted
SingleRefMethod
Casino

50
src/AO_Basis/EZFIO.cfg Normal file
View File

@ -0,0 +1,50 @@
[ao_basis]
type: character*(256)
doc: name of the ao basis
interface: ezfio
[ao_num]
type: integer
doc: number of ao
interface: ezfio, provider
[ao_prim_num]
type: integer
doc: Number of primitives per atomic orbital
size: (ao_basis.ao_num)
interface: ezfio, provider
[ao_prim_num_max]
type: integer
doc: number of primitive maximun
default: =maxval(ao_basis.ao_prim_num)
interface: ezfio
[ao_nucl]
type: integer
doc: Index of the nuclei on which the ao is centered
size: (ao_basis.ao_num)
interface: ezfio, provider
[ao_power]
type: integer
doc: power for each dimension for each ao_basis
size: (ao_basis.ao_num,3)
interface: ezfio, provider
[ao_coef]
type: double precision
doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_expo]
type: double precision
doc: expo for each primitive of each ao_basis
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio, provider
[ao_md5]
type: character*(32)
doc: MD5 key characteristic of the AO basis
interface: ezfio, provider

61
src/AO_Basis/README.rst
View File

@ -46,61 +46,60 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L62>`_
AO Coefficients, read from input. Those should not be used directly, as
the MOs are expressed on the basis of **normalized** AOs.
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L84>`_
`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
Coefficients including the AO normalization
`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L107>`_
`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
Sorted primitives to accelerate 4 index MO transformation
`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
Transposed ao_coef_normalized_ordered
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L41>`_
AO Exponents read from input
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
expo for each primitive of each ao_basis
`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L108>`_
`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
Sorted primitives to accelerate 4 index MO transformation
`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
Transposed ao_expo_ordered
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
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/AO_Basis/aos.irp.f#L163>`_
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
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/AO_Basis/aos.irp.f#L311>`_
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
Undocumented
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L403>`_
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
MD5 key characteristic of the AO basis
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L209>`_
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
Index of the nuclei on which the ao is centered
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
Number of atomic orbitals
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
number of ao
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L2>`_
Number of atomic orbitals
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
Number of atomic orbitals align
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
@ -128,27 +127,27 @@ Documentation
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L19>`_
Powers of x,y and z read from input
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
power for each dimension for each ao_basis
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L177>`_
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
Number of primitives per atomic orbital
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L199>`_
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L200>`_
Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
Number of primitives per atomic orbital aligned
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L218>`_
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
character corresponding to the "L" value of an AO orbital
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L231>`_
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
Number of AOs per atom
@ -160,21 +159,21 @@ Documentation
Undocumented
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L244>`_
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
List of AOs attached on each atom
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L262>`_
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
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/AO_Basis/aos.irp.f#L230>`_
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
Number of AOs per atom
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L263>`_
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
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

12
src/AO_Basis/aos.ezfio_config
View File

@ -1,12 +0,0 @@
ao_basis
ao_basis character*(256)
ao_num integer
ao_prim_num integer (ao_basis_ao_num)
ao_nucl integer (ao_basis_ao_num)
ao_power integer (ao_basis_ao_num,3)
ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
ao_coef double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
ao_expo double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
ao_md5 character*(32)

135
src/AO_Basis/aos.irp.f
View File

@ -1,85 +1,23 @@
BEGIN_PROVIDER [ integer, ao_num ]
&BEGIN_PROVIDER [ integer, ao_num_align ]
BEGIN_PROVIDER [ integer, ao_num_align ]
implicit none
BEGIN_DOC
! Number of atomic orbitals
! Number of atomic orbitals align
END_DOC
ao_num = -1
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_num(ao_num)
if (ao_num <= 0) then
stop 'Number of contracted gaussians should be > 0'
endif
integer :: align_double
ao_num_align = align_double(ao_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
implicit none
BEGIN_DOC
! Powers of x,y and z read from input
END_DOC
PROVIDE ezfio_filename
integer :: i,j,k
integer, allocatable :: ibuffer(:,:)
allocate ( ibuffer(ao_num,3) )
ibuffer = 0
call ezfio_get_ao_basis_ao_power(ibuffer)
ao_power = 0
do j = 1, 3
do i = 1, ao_num
ao_power(i,j) = ibuffer(i,j)
enddo
enddo
deallocate(ibuffer)
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! AO Exponents read from input
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
ao_expo = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_expo(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_expo(i,j) = buffer(i,j)
enddo
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! AO Coefficients, read from input. Those should not be used directly, as
! the MOs are expressed on the basis of **normalized** AOs.
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
allocate ( buffer(ao_num,ao_prim_num_max) )
integer :: i,j,k
ao_coef = 0.d0
buffer = 0.d0
call ezfio_get_ao_basis_ao_coef(buffer)
do j = 1, ao_prim_num_max
do i = 1, ao_num
ao_coef(i,j) = buffer(i,j)
enddo
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
implicit none
ao_prim_num_max = 0
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
integer :: align_double
ao_prim_num_max_align = align_double(ao_prim_num_max)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
implicit none
@ -158,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
implicit none
@ -172,49 +109,17 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
implicit none
BEGIN_DOC
! Number of primitives per atomic orbital
! Number of primitives per atomic orbital aligned
END_DOC
ao_prim_num = 0
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_prim_num(ao_prim_num)
integer :: i
character*(80) :: message
do i=1,ao_num
if (ao_prim_num(i) <= 0) then
write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
print *, message
stop
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
implicit none
ao_prim_num_max = 0
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
integer :: align_double
ao_prim_num_max_align = align_double(ao_prim_num_max)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]
BEGIN_DOC
! Index of the nuclei on which the ao is centered
END_DOC
implicit none
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_nucl(ao_nucl)
END_PROVIDER
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
BEGIN_DOC
! character corresponding to the "L" value of an AO orbital
@ -399,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
ao_l_char_space(i) = give_ao_character_space
enddo
END_PROVIDER
BEGIN_PROVIDER [ character*(32), ao_md5 ]
BEGIN_DOC
! MD5 key characteristic of the AO basis
END_DOC
implicit none
PROVIDE ezfio_filename
call ezfio_get_ao_basis_ao_md5(ao_md5)
END_PROVIDER

1
src/Determinants/.gitignore vendored
View File

@ -24,6 +24,5 @@ guess_singlet
truncate_wf
save_natorb
program_initial_determinants
save_for_casino
det_svd
guess_doublet

32
src/Determinants/README.rst
View File

@ -401,6 +401,10 @@ Documentation
H matrix on the basis of the slater determinants defined by psi_det
`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
Computes v_0 = H|u_0>
.br
@ -458,7 +462,7 @@ Documentation
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/Determinants/psi_cas.irp.f#L62>`_
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
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.
@ -529,7 +533,7 @@ Documentation
Max number of determinants in the wave function when you select for a given property
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
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.
@ -623,12 +627,20 @@ Documentation
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/Determinants/psi_cas.irp.f#L47>`_
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
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/Determinants/psi_cas.irp.f#L46>`_
`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
Undocumented
`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
Undocumented
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.
@ -638,6 +650,10 @@ Documentation
is empty
`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
Undocumented
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
@ -706,24 +722,24 @@ Documentation
the research of connected determinants.
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L60>`_
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
Set of determinants which are not part of the CAS, defined from the application
of the CAS bitmask on the determinants.
idx_non_cas gives the indice of the determinant in psi_det.
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L61>`_
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
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/Determinants/psi_cas.irp.f#L100>`_
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
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/Determinants/psi_cas.irp.f#L99>`_
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
CAS determinants sorted to accelerate the search of a random determinant in the wave
function.

15
src/Electrons/EZFIO.cfg Normal file
View File

@ -0,0 +1,15 @@
[elec_alpha_num]
type: Positive_int
doc: Numbers of electrons alpha ("up")
interface: ezfio, provider
[elec_beta_num]
type: Positive_int
doc: Numbers of electrons beta ("down")
interface: ezfio, provider
[elec_num]
type: Positive_int
doc: Numbers total of electrons (alpha + beta)
default: = electrons.elec_alpha_num + electrons.elec_beta_num
interface: ezfio

20
src/Electrons/README.rst
View File

@ -34,18 +34,18 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
Numbers of electrons alpha ("up")
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
Numbers of electrons beta ("down")
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
Numbers of alpha ("up") , beta ("down") and total electrons
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
Numbers of alpha ("up") , beta ("down") and total electrons
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
Numbers of alpha ("up") , beta ("down") and total electrons
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
Numbers of alpha ("up") , beta ("down") and total electrons

5
src/Electrons/electrons.ezfio_config
View File

@ -1,5 +0,0 @@
electrons
elec_alpha_num integer
elec_beta_num integer
elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num

22
src/Electrons/electrons.irp.f
View File

@ -1,29 +1,15 @@
BEGIN_PROVIDER [ integer, elec_alpha_num ]
&BEGIN_PROVIDER [ integer, elec_beta_num ]
&BEGIN_PROVIDER [ integer, elec_num ]
&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ]
BEGIN_PROVIDER [ integer, elec_num]
&BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
implicit none
BEGIN_DOC
! Numbers of alpha ("up") , beta ("down") and total electrons
END_DOC
PROVIDE ezfio_filename
call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
call ezfio_get_electrons_elec_beta_num(elec_beta_num)
call ezfio_get_electrons_elec_num(elec_num)
elec_num_tab(1) = elec_alpha_num
elec_num_tab(2) = elec_beta_num
ASSERT (elec_alpha_num > 0)
ASSERT (elec_beta_num >= 0)
call write_time(output_Electrons)
call write_int(output_Electrons,elec_num, &
'Number of electrons' )
call write_int(output_Electrons,elec_alpha_num, &
'Number of alpha electrons' )
call write_int(output_Electrons,elec_beta_num, &
'Number of beta electrons' )
write(output_Electrons,*)
END_PROVIDER

24
src/Ezfio_files/README.rst
View File

@ -78,35 +78,43 @@ Documentation
Output file for Integrals_Monoelec
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
Output file for loc_cele
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
Output file for MOGuess
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
Output file for Molden
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for Pseudo
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
Output file for Selectors_full
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
Output file for Utils