mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Fix #82
This commit is contained in:
Thomas Applencourt
parent
b815828f38
commit
95c7861cbc
@ -474,21 +474,27 @@ def ninja_readme_rule():
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For not dealted the readme when ninja -t clean and the generator option
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"""
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l_string = ["rule build_readme",
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" command = cd $module_abs ; update_README.py",
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" command = cd $module_abs ; update_README.py $module_root",
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" generator = 1", ""]
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return l_string
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def ninja_readme_build(path_module):
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def ninja_readme_build(path_module, d_irp):
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"""
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Rule for creation the readme
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"""
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path_irp_man = join(path_module.abs, "irpf90.make")
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dict_root = module_instance.dict_root
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dict_root_module_path = dict_module_genelogy_path(dict_root)
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root_module = dict_root_module_path[module]
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l_depend = d_irp[path_module]["l_depend"]
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path_readme = join(path_module.abs, "README.rst")
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l_string = ["build {0}: build_readme {1}".format(path_readme,
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path_irp_man),
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" ".join(l_depend)),
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" module_root = {0}".format(root_module.abs),
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" module_abs = {0}".format(path_module.abs),
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" module_rel = {0}".format(path_module.rel), ""]
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@ -533,7 +539,7 @@ def get_dict_binaries(l_module, mode="production"):
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Example : The module Full_CI can produce the binary SCF
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so you dont need to compile at all the module Hartree-Fock
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But you need to change the path acordingle
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But you need to change the path acordingly
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Full_CI/Hartree-Fock/SCF
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"""
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d_binaries = defaultdict(list)
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@ -824,6 +830,7 @@ if __name__ == "__main__":
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# d o t _ t r e e & r e a d m e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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l_string += ninja_dot_tree_build(module, l_module)
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l_string += ninja_readme_build(module, d_irp)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# M o d u l e _ t o _ i r p #
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@ -860,8 +867,6 @@ if __name__ == "__main__":
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l_string += ninja_irpf90_make_build(module_to_compile, l_children,
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d_irp)
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l_string += ninja_readme_build(module_to_compile)
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l_string += ninja_binaries_build(module_to_compile, l_children,
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d_binaries)
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@ -13,6 +13,26 @@ URL = "http://github.com/LCPQ/quantum_package/tree/master/src/"
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import os
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import subprocess
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from collections import namedtuple
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import sys
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"""
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NEED to call in a module
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First arg can be the root parent
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"""
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try:
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ROOT_module = os.path.realpath(sys.argv[1])
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except:
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ROOT_module = os.getcwd()
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if ROOT_module != os.getcwd:
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change = True
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else:
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change = False
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MODULE_NAME = os.path.basename(os.getcwd())
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print MODULE_NAME
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print ROOT_module
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header = """
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.. Do not edit this section. It was auto-generated from the
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@ -71,7 +91,8 @@ def update_needed(data):
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def extract_doc(item):
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"""Extracts the documentation contained in IRPF90_man file"""
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with open("IRPF90_man/%s.l" % (item), 'r') as f:
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path = os.path.join(ROOT_module, "IRPF90_man/%s.l" % (item))
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with open(path, 'r') as f:
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l_line = f.readlines()
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result = []
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@ -97,15 +118,24 @@ def update_documentation(data):
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# If the file does not exist, don't do anything
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with open('tags', 'r') as f:
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l_info = [IRP_info(*i.split()) for i in f.readlines()
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if "/" not in i.split()[1]]
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path = os.path.join(ROOT_module, "tags")
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with open(path, 'r') as f:
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dump = f.readlines()
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l_info = []
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for i in dump:
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name, f, ligne = i.split()
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if not change and "/" not in i:
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l_info.append(IRP_info(name, f, ligne))
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elif change and MODULE_NAME in i:
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l_info.append(IRP_info(name, f.split("/")[-1], ligne))
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l_line = []
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module_name = os.path.basename(os.getcwd())
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for irp in l_info:
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url = os.path.join(URL, module_name, irp.file)
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url = os.path.join(URL, MODULE_NAME, irp.file)
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doc = extract_doc(irp.name)
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l_line += ["`{0} <{1}#L{2}>`_".format(irp.name, url, irp.line), doc,
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@ -46,135 +46,135 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L62>`_
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L62>`_
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AO Coefficients, read from input. Those should not be used directly, as
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the MOs are expressed on the basis of **normalized** AOs.
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`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L84>`_
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`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L84>`_
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Coefficients including the AO normalization
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`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L107>`_
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`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L107>`_
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Sorted primitives to accelerate 4 index MO transformation
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`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L133>`_
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`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
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Transposed ao_coef_normalized_ordered
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L41>`_
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L41>`_
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AO Exponents read from input
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L108>`_
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L108>`_
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Sorted primitives to accelerate 4 index MO transformation
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`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L147>`_
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`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
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Transposed ao_expo_ordered
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L162>`_
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
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ao_l = l value of the AO: a+b+c in x^a y^b z^c
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`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L163>`_
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`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L163>`_
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ao_l = l value of the AO: a+b+c in x^a y^b z^c
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`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L311>`_
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`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L311>`_
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Undocumented
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`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L403>`_
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`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L403>`_
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MD5 key characteristic of the AO basis
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L209>`_
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L209>`_
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Index of the nuclei on which the ao is centered
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
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Number of atomic orbitals
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L2>`_
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L2>`_
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Number of atomic orbitals
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L1>`_
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L65>`_
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`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L65>`_
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Overlap between absolute value of atomic basis functions:
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:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
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`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L2>`_
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`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L2>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L3>`_
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`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L3>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/ao_overlap.irp.f#L4>`_
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`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L4>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L19>`_
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Powers of x,y and z read from input
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L177>`_
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L177>`_
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Number of primitives per atomic orbital
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L199>`_
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L199>`_
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Undocumented
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L200>`_
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L200>`_
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Undocumented
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`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L218>`_
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`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L218>`_
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character corresponding to the "L" value of an AO orbital
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`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L231>`_
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`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L231>`_
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Number of AOs per atom
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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/dimensions_integrals.irp.f#L2>`_
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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L2>`_
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Undocumented
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`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/dimensions_integrals.irp.f#L1>`_
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`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L1>`_
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Undocumented
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`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L244>`_
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`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L244>`_
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List of AOs attached on each atom
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`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L262>`_
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`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L262>`_
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Index of the shell type Aos and of the corresponding Aos
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Per convention, for P,D,F and G AOs, we take the index
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of the AO with the the corresponding power in the "X" axis
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`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L230>`_
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`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L230>`_
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Number of AOs per atom
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`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L263>`_
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`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L263>`_
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Index of the shell type Aos and of the corresponding Aos
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Per convention, for P,D,F and G AOs, we take the index
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of the AO with the the corresponding power in the "X" axis
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@ -42,7 +42,7 @@ Needed Modules
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.. image:: tree_dependency.png
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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Documentation
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=============
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@ -38,7 +38,7 @@ Needed Modules
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.. image:: tree_dependency.png
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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Documentation
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@ -47,16 +47,16 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L126>`_
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`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_
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Transform A from the AO basis to the MO basis
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`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
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`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L1>`_
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Cholesky decomposition of AO Density matrix to
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generate MOs
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`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L210>`_
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`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L220>`_
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subroutine that rotates the jth MO with the kth MO
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to give two new MO's that are
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'+' = 1/sqrt(2) (|j> + |k>)
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@ -65,70 +65,70 @@ Documentation
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by convention, the '-' MO is in the greater index (max(j,k))
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`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L24>`_
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`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
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Undocumented
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|
||||
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L62>`_
|
||||
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L62>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L28>`_
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/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#L71>`_
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L81>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
|
||||
|
||||
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
|
||||
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L44>`_
|
||||
Density matrix in MO basis
|
||||
|
||||
|
||||
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
|
||||
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L64>`_
|
||||
Density matrix in MO basis (virtual MOs)
|
||||
|
||||
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L29>`_
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L63>`_
|
||||
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#L102>`_
|
||||
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L112>`_
|
||||
MO occupation numbers
|
||||
|
||||
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_overlap.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L144>`_
|
||||
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L144>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L152>`_
|
||||
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L162>`_
|
||||
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>`_
|
||||
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L194>`_
|
||||
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>`_
|
||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/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#L18>`_
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L18>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
|
||||
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L89>`_
|
||||
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L99>`_
|
||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
|
||||
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -23,68 +23,68 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
|
||||
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_
|
||||
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>`_
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
|
||||
Nuclear charges
|
||||
|
||||
|
||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L55>`_
|
||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L12>`_
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
|
||||
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L110>`_
|
||||
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L67>`_
|
||||
Transposed array of nucl_coord
|
||||
|
||||
|
||||
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L129>`_
|
||||
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L86>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L125>`_
|
||||
`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L82>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L126>`_
|
||||
`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L83>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L127>`_
|
||||
`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L84>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
|
||||
`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L85>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L41>`_
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
|
||||
Nuclear labels
|
||||
|
||||
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L46>`_
|
||||
Number of nuclei
|
||||
|
||||
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_
|
||||
Number of nuclei
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
||||
Number of nuclei algined
|
||||
|
||||
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L187>`_
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
|
||||
Nuclear repulsion energy
|
||||
|
||||
|
||||
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
|
||||
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
|
||||
Centroid of the positive charges
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user