mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Realy fix the readme... Maybe to mush
This commit is contained in:
parent
23921b3e08
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@ -681,10 +681,11 @@ 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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# ~#~#~#~#~#~#~#~ #
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# d o t _ t r e e #
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# ~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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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_to_compile)
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l_string += ninja_readme_build(module_to_compile)
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# ~#~#~#~#~#~#~ #
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# b i n a r y #
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@ -693,7 +694,6 @@ if __name__ == "__main__":
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l_string += ninja_binaries_build(module_to_compile, l_children,
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d_binaries_production)
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l_string += ninja_readme_build(module_to_compile)
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with open(join(QPACKAGE_ROOT, "build.ninja"), "w+") as f:
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f.write("\n".join(l_string))
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@ -34,121 +34,148 @@ Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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.. by the `update_README.py` script.
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.. image:: tree_dependancy.png
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.. image:: tree_dependency.png
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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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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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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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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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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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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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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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 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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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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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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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 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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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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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 = 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 = 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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/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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Undocumented
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@ -38,9 +38,9 @@ Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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.. by the `update_README.py` script.
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.. image:: tree_dependancy.png
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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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@ -48,32 +48,42 @@ Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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.. by the `update_README.py` script.
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`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
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Undocumented
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`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
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Transform a bit string to a string in hexadecimal format for printing
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`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
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Undocumented
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`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
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Undocumented
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`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
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Gives the inidices(+1) of the bits set to 1 in the bit string
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`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
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Undocumented
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`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
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Undocumented
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`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
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Transform a bit string to a string for printing
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`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_
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Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
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Bitmask to include all possible single excitations from Hartree-Fock
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`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
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Bitmask to include all possible MOs
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`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
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Bitmasks for generator determinants.
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(N_int, alpha/beta, hole/particle, generator).
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@ -93,56 +103,68 @@ Documentation
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* 6 : particle for 2nd exc of double
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.br
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`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
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Hartree Fock bit mask
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`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_
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Current bitmask for the generators
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`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
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Number of bitmasks for CAS
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`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
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Number of bitmasks for generators
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`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
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Undocumented
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`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
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Number of 64-bit integers needed to represent determinants as binary strings
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`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
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Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
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Transform a bit string to a string in hexadecimal format for printing
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`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
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Gives the inidices(+1) of the bits set to 1 in the bit string
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`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
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Transform a bit string to a string for printing
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`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
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Returns the physical string "string(N_int,2)" from the array of
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occupations "list(N_int*bit_kind_size,2)
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`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
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Number of bitmasks for CAS
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`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
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Number of bitmasks for generators
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`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
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Number of 64-bit integers needed to represent determinants as binary strings
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`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
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Undocumented
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`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
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Undocumented
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`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
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Undocumented
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`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
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Undocumented
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`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
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Subroutine to print the content of a determinant using the '+-' notation
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|
||||
`print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
|
||||
Subroutine to print the content of a determinant using the '+-' notation
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
@ -13,9 +13,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
@ -24,10 +24,25 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L406>`_
|
||||
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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID/H_apply.irp.f_shell_8#L263>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
@ -6,23 +6,175 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
|
||||
Undocumented
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/cid_selection.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1283>`_
|
||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L765>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1088>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
|
||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
|
||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
|
||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
|
||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L519>`_
|
||||
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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L324>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `CID <http://github.com/LCPQ/quantum_package/tree/master/src/CID>`_
|
||||
|
@ -13,9 +13,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||
@ -24,10 +24,25 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L406>`_
|
||||
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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L263>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
@ -6,23 +6,175 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
|
||||
Undocumented
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1283>`_
|
||||
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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L765>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1088>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
|
||||
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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
|
||||
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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
|
||||
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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
|
||||
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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
|
||||
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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L519>`_
|
||||
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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L324>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
|
@ -8,62 +8,74 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
|
||||
Exponents and coefficients of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
|
||||
Exponents and coefficients of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
|
||||
aux_basis_idx(k) -> i,j
|
||||
|
||||
`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
|
||||
Auxiliary basis set
|
||||
|
||||
`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
|
||||
= ao_prim_num_max
|
||||
|
||||
`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
|
||||
Undocumented
|
||||
|
||||
`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
|
||||
\int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
|
||||
|
||||
|
||||
`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
|
||||
aux_basis_idx(k) -> i,j
|
||||
|
||||
|
||||
`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
|
||||
Number of auxiliary basis functions
|
||||
|
||||
|
||||
`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
|
||||
Auxiliary basis set
|
||||
|
||||
|
||||
`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
|
||||
Exponents of the auxiliary basis
|
||||
|
||||
|
||||
`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
|
||||
= ao_prim_num_max
|
||||
|
||||
|
||||
`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -22,9 +22,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
|
||||
@ -32,19 +32,20 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`elec_alpha_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>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
|
||||
|
@ -9,12 +9,13 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
|
||||
:f:
|
||||
file name
|
||||
@ -28,24 +29,180 @@ Documentation
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
.br
|
||||
|
||||
|
||||
`output_aos <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
|
||||
Output file for AOs
|
||||
|
||||
|
||||
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
|
||||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
`output_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for CID
|
||||
|
||||
|
||||
`output_cid_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CID_SC2_selected
|
||||
|
||||
|
||||
`output_cid_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for CID_selected
|
||||
|
||||
|
||||
`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for CIS
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for CISD_SC2_selected
|
||||
|
||||
|
||||
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for CISD_selected
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for DDCI_selected
|
||||
|
||||
|
||||
`output_densityfit <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for DensityFit
|
||||
|
||||
|
||||
`output_densitymatrix <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for DensityMatrix
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for FCIdump
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_generators_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Generators_restart
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
Output file for Molden
|
||||
|
||||
|
||||
`output_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
||||
Output file for MOs
|
||||
|
||||
|
||||
`output_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
|
||||
Output file for MP2
|
||||
|
||||
|
||||
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
|
||||
Output file for MRCC
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L601>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L621>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L641>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L661>`_
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L681>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L701>`_
|
||||
Output file for Selectors_no_sorted
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L721>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L741>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/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/Ezfio_files/output.irp.f#L88>`_
|
||||
Write an logical value in output
|
||||
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
|
||||
Write a double precision value in output
|
||||
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
|
||||
Write an integer value in output
|
||||
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -16,34 +16,36 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`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_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
@ -9,38 +9,41 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L26>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L25>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L66>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
@ -2,3 +2,40 @@
|
||||
Generators_restart Module
|
||||
=========================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L3>`_
|
||||
Read the wave function
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L21>`_
|
||||
read wf
|
||||
.br
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L20>`_
|
||||
read wf
|
||||
.br
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L52>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L44>`_
|
||||
Size of the select_max array
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
@ -8,9 +8,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
@ -19,29 +19,58 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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#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
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`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#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#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#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>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
@ -57,6 +86,7 @@ Documentation
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
@ -72,49 +102,51 @@ Documentation
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
|
||||
`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#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>`_
|
||||
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>`_
|
||||
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>`_
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
`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
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
S^-1 Density matrix in the AO basis S^-1
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
Undocumented
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
|
||||
`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#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
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
`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
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
|
@ -14,41 +14,94 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_
|
||||
Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
||||
AO integrals
|
||||
|
||||
|
||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
|
||||
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
||||
|
||||
|
||||
`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
|
||||
Computes the product of l values of i,j,k,and l
|
||||
|
||||
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
|
||||
Frees the memory of the AO map
|
||||
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_
|
||||
Frees the memory of the MO map
|
||||
|
||||
|
||||
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
|
||||
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
|
||||
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
|
||||
Read/Write MO integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_
|
||||
Compute integrals on the fly
|
||||
|
||||
|
||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L3>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L140>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
|
||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||
@ -56,165 +109,196 @@ Documentation
|
||||
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/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
|
||||
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/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
|
||||
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/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
|
||||
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/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
|
||||
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/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
|
||||
Gauss-Legendre
|
||||
|
||||
|
||||
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/gauss_legendre.irp.f#L11>`_
|
||||
t_w(i,1,k) = w(i)
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
|
||||
Aligned n_pt_max_integrals
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
||||
AO integrals
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
|
||||
Undocumented
|
||||
|
||||
`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
|
||||
Frees the memory of the AO map
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/map_integrals.irp.f#L391>`_
|
||||
Return the number of elements in the MO map
|
||||
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
|
||||
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/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/map_integrals.irp.f#L265>`_
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
|
||||
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)
|
||||
|
||||
|
||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L89>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L226>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/map_integrals.irp.f#L237>`_
|
||||
MO integrals
|
||||
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
|
||||
mo_bielec_integral_jj(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/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
|
||||
mo_bielec_integral_jj(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_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
|
||||
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/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
|
||||
mo_bielec_integral_jj(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_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/mo_bi_integrals.irp.f#L1>`_
|
||||
Computes an unique index for i,j,k,l integrals
|
||||
|
||||
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
|
||||
MO integrals
|
||||
|
||||
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
|
||||
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
||||
|
||||
|
||||
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
|
||||
Aligned n_pt_max_integrals
|
||||
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
|
||||
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)
|
||||
|
||||
|
||||
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/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/Integrals_Bielec/read_write.irp.f#L4>`_
|
||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
||||
|
||||
|
||||
|
||||
|
@ -2,9 +2,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
@ -13,17 +13,7 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_
|
||||
array of the mono electronic hamiltonian on the AOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
|
||||
Undocumented
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
@ -31,198 +21,258 @@ 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_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L2>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
|
||||
`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L3>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.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/Integrals_Monoelec/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/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
|
||||
array of the mono electronic hamiltonian on the MOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
|
||||
interaction nuclear electron
|
||||
|
||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_
|
||||
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/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
|
||||
Undocumented
|
||||
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
|
||||
Undocumented
|
||||
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
|
||||
Undocumented
|
||||
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
|
||||
Undocumented
|
||||
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
|
||||
Undocumented
|
||||
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
|
||||
Undocumented
|
||||
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
|
||||
Undocumented
|
||||
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
|
||||
Undocumented
|
||||
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
|
||||
Undocumented
|
||||
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
|
||||
Undocumented
|
||||
|
||||
`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
|
||||
Pseudo-potential
|
||||
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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
|
||||
|
||||
`mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L148>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L149>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L150>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
|
||||
`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L75>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L76>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L77>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_
|
||||
array of the priminitve basis kinetic integrals
|
||||
\langle \chi_i |\hat{T}| \chi_j \rangle
|
||||
|
||||
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
|
||||
interaction nuclear electron
|
||||
|
||||
|
||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_
|
||||
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
|
||||
|
||||
|
||||
`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
|
||||
Pseudo-potential
|
||||
|
||||
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L1>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
|
||||
`ao_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L2>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
|
||||
`ao_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L3>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
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/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
|
||||
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_
|
||||
|
||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
|
||||
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_
|
||||
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
|
||||
Undocumented
|
||||
|
||||
`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
|
||||
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L69>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
|
||||
`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L70>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
|
||||
`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L71>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
|
||||
`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L1>`_
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
`mo_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L2>`_
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
`mo_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L3>`_
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
|
||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
|
||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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
|
||||
|
||||
|
||||
`mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
|
||||
`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L36>`_
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L37>`_
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L38>`_
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -6,9 +6,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
|
||||
@ -16,22 +16,23 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -34,9 +34,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
@ -45,23 +45,16 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
|
||||
Cholesky decomposition of AO Density matrix to
|
||||
generate MOs
|
||||
|
||||
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/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>`_
|
||||
Density matrix in MO basis (virtual MOs)
|
||||
|
||||
`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
|
||||
@ -71,48 +64,71 @@ Documentation
|
||||
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_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_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#L71>`_
|
||||
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>`_
|
||||
Density matrix in MO basis
|
||||
|
||||
|
||||
`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_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#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#L18>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
`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>`_
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_
|
||||
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
|
||||
|
||||
|
||||
`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#L18>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
|
||||
`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.
|
||||
|
||||
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
|
@ -10,9 +10,9 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
@ -21,59 +21,70 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L55>`_
|
||||
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>`_
|
||||
Transposed array of nucl_coord
|
||||
|
||||
|
||||
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L129>`_
|
||||
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 : 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 : 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 : 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 : 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>`_
|
||||
Nuclear labels
|
||||
|
||||
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
||||
Number of nuclei
|
||||
|
||||
|
||||
`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#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
|
||||
|
||||
|
||||
|
||||
|
@ -71,17 +71,151 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L6>`_
|
||||
If true, compute the PT2 at the end of the selection
|
||||
|
||||
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
|
||||
`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/exc_max.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/delta_rho_perturbation.irp.f#L1>`_
|
||||
compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
||||
.br
|
||||
for the various n_st states.
|
||||
for the various n_st states, at various level of theory.
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
|
||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
||||
.br
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
||||
e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
|
||||
.br
|
||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
|
||||
.br
|
||||
To get the contribution of the first order :
|
||||
.br
|
||||
<O_1> = sum(over i) e_2_pert(i)
|
||||
.br
|
||||
To get the contribution of the diagonal elements of the second order :
|
||||
.br
|
||||
[ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
||||
.br
|
||||
|
||||
|
||||
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/dipole_moment.irp.f#L1>`_
|
||||
compute the perturbatibe contribution to the dipole moment of one determinant
|
||||
.br
|
||||
for the various n_st states, at various level of theory.
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
||||
.br
|
||||
e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
|
||||
.br
|
||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
|
||||
.br
|
||||
To get the contribution of the first order :
|
||||
.br
|
||||
<Z_1> = sum(over i) e_2_pert(i)
|
||||
.br
|
||||
To get the contribution of the diagonal elements of the second order :
|
||||
.br
|
||||
[ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
@ -93,7 +227,8 @@ Documentation
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L43>`_
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L45>`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -103,6 +238,42 @@ Documentation
|
||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L186>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L87>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
.br
|
||||
but with the correction in the denominator
|
||||
.br
|
||||
comming from the interaction of that determinant with all the others determinants
|
||||
.br
|
||||
that can be repeated by repeating all the double excitations
|
||||
.br
|
||||
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
|
||||
.br
|
||||
that could be repeated to this determinant.
|
||||
.br
|
||||
In addition, for the perturbative energetic contribution you have the standard second order
|
||||
.br
|
||||
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
|
||||
.br
|
||||
and also the purely projected contribution
|
||||
.br
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L2>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
@ -126,43 +297,67 @@ Documentation
|
||||
.br
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L90>`_
|
||||
Undocumented
|
||||
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
`pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_single.irp.f#L1>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L84>`_
|
||||
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L28>`_
|
||||
The selection process stops when the largest PT2 (for all the state) is lower
|
||||
than pt2_max in absolute value
|
||||
|
||||
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
|
||||
.br
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
||||
.br
|
||||
|
||||
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L87>`_
|
||||
Remove determinants with small contributions. N_states is assumed to be
|
||||
provided.
|
||||
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L71>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L73>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L156>`_
|
||||
Undocumented
|
||||
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L72>`_
|
||||
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L74>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L76>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L75>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L51>`_
|
||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `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>`_
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `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>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
@ -2,3 +2,153 @@
|
||||
Properties Module
|
||||
=================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_
|
||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||
for all the z points that are given (N_z_pts)
|
||||
|
||||
|
||||
`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L130>`_
|
||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||
for one specific z point
|
||||
|
||||
|
||||
`average_position <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L1>`_
|
||||
average_position(1) = <psi_det|X|psi_det>
|
||||
average_position(2) = <psi_det|Y|psi_det>
|
||||
average_position(3) = <psi_det|Z|psi_det>
|
||||
|
||||
|
||||
`average_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L27>`_
|
||||
average_spread(1) = <psi_det|X^2|psi_det>
|
||||
average_spread(2) = <psi_det|Y^2|psi_det>
|
||||
average_spread(3) = <psi_det|Z^2|psi_det>
|
||||
|
||||
|
||||
`delta_z <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L4>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L91>`_
|
||||
Computes <i|O1|i>
|
||||
|
||||
|
||||
`diag_o1_mat_elem_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L210>`_
|
||||
Computes <i|O1(alpha) -O1(beta)|i>
|
||||
|
||||
|
||||
`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L240>`_
|
||||
Filters out the determinants that are not connected through PURE
|
||||
.br
|
||||
MONO EXCITATIONS OPERATORS (a^{\dagger}j a_i)
|
||||
.br
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
.br
|
||||
via some PURE MONO EXCITATIONS OPERATORS
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`get_average <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/average.irp.f#L1>`_
|
||||
computes the average value of a pure MONO ELECTRONIC OPERATOR
|
||||
whom integrals on the MO basis are stored in "array"
|
||||
and with the density is stored in "density"
|
||||
|
||||
|
||||
`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L1>`_
|
||||
Returns <i|O1|j> where i and j are determinants
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_j_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L158>`_
|
||||
Returns <i|O1(alpha) - O1(beta)|j> where i and j are determinants
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L52>`_
|
||||
<key|O1|psi> for the various Nstates
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_psi_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L119>`_
|
||||
<key|O1(alpha) - O1(beta)|psi> for the various Nstates
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L118>`_
|
||||
fortran unit for the writing of the integrated delta_rho
|
||||
|
||||
|
||||
`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L15>`_
|
||||
.br
|
||||
integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
||||
chosen
|
||||
.br
|
||||
|
||||
|
||||
`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L212>`_
|
||||
.br
|
||||
integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
||||
on the MO basis
|
||||
.br
|
||||
|
||||
|
||||
`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L184>`_
|
||||
.br
|
||||
array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
||||
on the MO basis
|
||||
.br
|
||||
|
||||
|
||||
`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_average_value_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L25>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L56>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_max <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_min <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_
|
||||
z point on which the integrated delta rho is calculated
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
@ -6,7 +6,7 @@ Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
@ -16,7 +16,7 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
|
||||
Using pseudo potential integral of not
|
||||
|
@ -6,7 +6,7 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`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
|
||||
@ -19,6 +19,7 @@ Documentation
|
||||
.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
|
||||
@ -30,6 +31,7 @@ Documentation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
@ -39,6 +41,7 @@ Documentation
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`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
|
||||
@ -50,6 +53,7 @@ Documentation
|
||||
.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
|
||||
@ -61,6 +65,7 @@ Documentation
|
||||
.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
|
||||
@ -72,6 +77,7 @@ Documentation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
@ -81,6 +87,7 @@ 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
|
||||
@ -92,6 +99,7 @@ Documentation
|
||||
.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
|
||||
@ -103,6 +111,7 @@ Documentation
|
||||
.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
|
||||
@ -114,6 +123,12 @@ Documentation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L8>`_
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`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
|
||||
@ -123,49 +138,50 @@ 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#L8>`_
|
||||
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#L30>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L64>`_
|
||||
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#L31>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L65>`_
|
||||
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#L51>`_
|
||||
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#L66>`_
|
||||
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#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependancy.png
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
@ -2,3 +2,186 @@
|
||||
Selectors_no_sorted Module
|
||||
==========================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/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_no_sorted/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
|
||||
.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
|
||||
|
||||
|
||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/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_no_sorted/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_no_sorted/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
|
||||
.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
|
||||
|
||||
|
||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.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_no_sorted/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_no_sorted/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_no_sorted/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_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L10>`_
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L26>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L60>`_
|
||||
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_no_sorted/selectors.irp.f#L27>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L61>`_
|
||||
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_no_sorted/selectors.irp.f#L47>`_
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
|
||||
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L62>`_
|
||||
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_no_sorted/selectors.irp.f#L5>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
@ -9,33 +9,37 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L3>`_
|
||||
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/SingleRefMethod/generators.irp.f#L12>`_
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L13>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L43>`_
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L12>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L41>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L49>`_
|
||||
Size of select_max
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `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>`_
|
||||
* `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>`_
|
||||
|
||||
|
@ -8,17 +8,418 @@ Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
|
||||
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#L11>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
|
||||
`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#L334>`_
|
||||
Add a polynomial multiplied by a constant
|
||||
D(t) =! D(t) +( cst * B(t))
|
||||
|
||||
|
||||
`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.
|
||||
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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#L1>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`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.
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
|
||||
n!!
|
||||
|
||||
|
||||
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L27>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
|
||||
|
||||
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L94>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L339>`_
|
||||
Sort array x(isize).
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`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#L125>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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#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}
|
||||
|
||||
|
||||
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_
|
||||
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)
|
||||
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_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)
|
||||
|
||||
|
||||
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L210>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L273>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L744>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L807>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L566>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L629>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L388>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L451>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L32>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L95>`_
|
||||
Sort array x(isize) using the heap sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
|
||||
Hermite polynomial
|
||||
|
||||
|
||||
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L323>`_
|
||||
Sort integer array x(isize) using the radix sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L102>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
|
||||
|
||||
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L271>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L873>`_
|
||||
Sort array x(isize).
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L163>`_
|
||||
Sort integer array x(isize) using the radix sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L643>`_
|
||||
Sort integer array x(isize) using the radix sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L77>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
|
||||
|
||||
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L212>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L695>`_
|
||||
Sort array x(isize).
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L180>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L61>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L714>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L238>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L536>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L179>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L358>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L120>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L2>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L2>`_
|
||||
Sort array x(isize) using the insertion sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
|
||||
1/i
|
||||
|
||||
|
||||
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L3>`_
|
||||
Sort integer array x(isize) using the radix sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L483>`_
|
||||
Sort integer array x(isize) using the radix sort algorithm.
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L52>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
|
||||
|
||||
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L153>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L517>`_
|
||||
Sort array x(isize).
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
@ -29,6 +430,7 @@ Documentation
|
||||
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
|
||||
@ -39,6 +441,7 @@ Documentation
|
||||
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
|
||||
@ -49,6 +452,7 @@ Documentation
|
||||
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
|
||||
@ -59,6 +463,25 @@ Documentation
|
||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
||||
.br
|
||||
|
||||
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
|
||||
n!
|
||||
|
||||
|
||||
`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))
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
|
||||
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#L283>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
`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
|
||||
@ -76,132 +499,18 @@ Documentation
|
||||
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#L11>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
`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#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#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#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#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#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#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}
|
||||
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_
|
||||
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)
|
||||
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_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#L540>`_
|
||||
Hermite polynomial
|
||||
|
||||
`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#L363>`_
|
||||
Recenter two polynomials
|
||||
|
||||
`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#L596>`_
|
||||
Standard version of rint
|
||||
|
||||
`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#L484>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
|
||||
Undocumented
|
||||
|
||||
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
|
||||
Undocumented
|
||||
|
||||
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
|
||||
Undocumented
|
||||
|
||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
|
||||
Undocumented
|
||||
|
||||
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
|
||||
Undocumented
|
||||
|
||||
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
|
||||
Undocumented
|
||||
|
||||
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
|
||||
Undocumented
|
||||
|
||||
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
|
||||
Undocumented
|
||||
|
||||
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
|
||||
Undocumented
|
||||
|
||||
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
`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#L113>`_
|
||||
.. math::
|
||||
.br
|
||||
@ -209,97 +518,120 @@ Documentation
|
||||
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#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
|
||||
|
||||
|
||||
`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.
|
||||
|
||||
|
||||
`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#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#L596>`_
|
||||
Standard version of rint
|
||||
|
||||
|
||||
`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#L484>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
|
||||
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L2>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
|
||||
|
||||
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L35>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
This is a version for very large arrays where the indices need
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L161>`_
|
||||
Sort array x(isize).
|
||||
iorder in input should be (1,2,3,...,isize), and in output
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`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.
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
|
||||
Undocumented
|
||||
`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.
|
||||
|
||||
`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#L1>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
`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#L138>`_
|
||||
Undocumented
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
|
||||
n!!
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
||||
n!!
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
|
||||
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#L125>`_
|
||||
1/n!
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
|
||||
1/i
|
||||
|
||||
`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#L356>`_
|
||||
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#L283>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
|
||||
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#L243>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user