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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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plugins/Hartree_Fock/.gitignore
vendored
1
plugins/Hartree_Fock/.gitignore
vendored
@ -6,7 +6,6 @@ tags
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irpf90.make
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irpf90.make
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Makefile
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Makefile
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Makefile.depend
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Makefile.depend
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build.ninja
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.ninja_log
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.ninja_log
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.ninja_deps
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.ninja_deps
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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@ -10,41 +10,41 @@ interface: ezfio, provider
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[ao_prim_num]
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[ao_prim_num]
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type: integer
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type: integer
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doc: number of prim
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doc: Number of primitives per atomic orbital
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size: ao_basis.ao_num
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size: (ao_basis.ao_num)
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interface: ezfio
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interface: ezfio, provider
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[ao_prim_num_max]
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[ao_prim_num_max]
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type: integer
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type: integer
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doc: number of power
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doc: number of primitive maximun
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default: =maxval(ao_basis.ao_prim_num)
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default: =maxval(ao_basis.ao_prim_num)
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interface: ezfio
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interface: ezfio
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[ao_nucl]
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[ao_nucl]
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type: integer
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type: integer
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doc: number of prim
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doc: Index of the nuclei on which the ao is centered
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size: ao_basis.ao_num
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size: (ao_basis.ao_num)
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interface: ezfio
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interface: ezfio, provider
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[ao_power]
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[ao_power]
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type: integer
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type: integer
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doc: number of power
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doc: power for each dimension for each ao_basis
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size: (ao_basis.ao_num,3)
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size: (ao_basis.ao_num,3)
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interface: ezfio
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interface: ezfio, provider
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[ao_coef]
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[ao_coef]
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type: double precision
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type: double precision
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doc: number of power
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doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio
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interface: ezfio, provider
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[ao_expo]
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[ao_expo]
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type: double precision
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type: double precision
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doc: number of power
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doc: expo for each primitive of each ao_basis
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio
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interface: ezfio, provider
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[ao_md5]
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[ao_md5]
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type: character*(32)
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type: character*(32)
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doc: number of power
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doc: MD5 key characteristic of the AO basis
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interface: ezfio
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interface: ezfio, provider
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@ -46,56 +46,55 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. by the `update_README.py` script.
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L55>`_
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
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AO Coefficients, read from input. Those should not be used directly, as
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AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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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/AO_Basis/aos.irp.f#L77>`_
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`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
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Coefficients including the AO normalization
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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/AO_Basis/aos.irp.f#L100>`_
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`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
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Sorted primitives to accelerate 4 index MO transformation
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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/AO_Basis/aos.irp.f#L126>`_
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`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
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Transposed ao_coef_normalized_ordered
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Transposed ao_coef_normalized_ordered
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L34>`_
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
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AO Exponents read from input
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expo for each primitive of each ao_basis
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L101>`_
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
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Sorted primitives to accelerate 4 index MO transformation
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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/AO_Basis/aos.irp.f#L140>`_
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`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
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Transposed ao_expo_ordered
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Transposed ao_expo_ordered
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L155>`_
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
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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 = 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/AO_Basis/aos.irp.f#L156>`_
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`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
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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 = 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/AO_Basis/aos.irp.f#L304>`_
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`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
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Undocumented
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Undocumented
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`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L396>`_
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`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
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MD5 key characteristic of the AO basis
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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/AO_Basis/aos.irp.f#L202>`_
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
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Index of the nuclei on which the ao is centered
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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/AO_Basis/ezfio_interface.irp.f#L6>`_
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
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number of ao
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number of ao
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@ -128,27 +127,27 @@ Documentation
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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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/AO_Basis/aos.irp.f#L12>`_
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
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Powers of x,y and z read from input
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power for each dimension for each ao_basis
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L170>`_
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
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Number of primitives per atomic orbital
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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/AO_Basis/aos.irp.f#L192>`_
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
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Undocumented
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Undocumented
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L193>`_
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
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Undocumented
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Number of primitives per atomic orbital aligned
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`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
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`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
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character corresponding to the "L" value of an AO orbital
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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/AO_Basis/aos.irp.f#L224>`_
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`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
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Number of AOs per atom
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Number of AOs per atom
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@ -160,21 +159,21 @@ Documentation
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Undocumented
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Undocumented
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`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L237>`_
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`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
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List of AOs attached on each atom
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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/AO_Basis/aos.irp.f#L255>`_
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`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
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Index of the shell type Aos and of the corresponding Aos
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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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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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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/AO_Basis/aos.irp.f#L223>`_
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`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
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Number of AOs per atom
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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/AO_Basis/aos.irp.f#L256>`_
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`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
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Index of the shell type Aos and of the corresponding Aos
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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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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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of the AO with the the corresponding power in the "X" axis
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@ -7,72 +7,17 @@ BEGIN_PROVIDER [ integer, ao_num_align ]
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integer :: align_double
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integer :: align_double
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ao_num_align = align_double(ao_num)
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ao_num_align = align_double(ao_num)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
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implicit none
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BEGIN_DOC
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! Powers of x,y and z read from input
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END_DOC
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PROVIDE ezfio_filename
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integer :: i,j,k
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integer, allocatable :: ibuffer(:,:)
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allocate ( ibuffer(ao_num,3) )
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ibuffer = 0
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call ezfio_get_ao_basis_ao_power(ibuffer)
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ao_power = 0
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do j = 1, 3
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do i = 1, ao_num
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ao_power(i,j) = ibuffer(i,j)
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enddo
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enddo
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deallocate(ibuffer)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
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BEGIN_PROVIDER [ integer, ao_prim_num_max ]
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implicit none
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&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
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BEGIN_DOC
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implicit none
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! AO Exponents read from input
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ao_prim_num_max = 0
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END_DOC
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
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integer :: align_double
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double precision, allocatable :: buffer(:,:)
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ao_prim_num_max_align = align_double(ao_prim_num_max)
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allocate ( buffer(ao_num,ao_prim_num_max) )
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END_PROVIDER
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integer :: i,j,k
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ao_expo = 0.d0
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buffer = 0.d0
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call ezfio_get_ao_basis_ao_expo(buffer)
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do j = 1, ao_prim_num_max
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do i = 1, ao_num
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ao_expo(i,j) = buffer(i,j)
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enddo
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enddo
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deallocate(buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
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implicit none
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BEGIN_DOC
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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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END_DOC
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PROVIDE ezfio_filename
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double precision, allocatable :: buffer(:,:)
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allocate ( buffer(ao_num,ao_prim_num_max) )
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integer :: i,j,k
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ao_coef = 0.d0
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buffer = 0.d0
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call ezfio_get_ao_basis_ao_coef(buffer)
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do j = 1, ao_prim_num_max
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do i = 1, ao_num
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ao_coef(i,j) = buffer(i,j)
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enddo
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enddo
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deallocate(buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
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implicit none
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implicit none
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@ -151,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
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BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
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&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
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&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
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implicit none
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implicit none
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@ -165,49 +109,17 @@ END_PROVIDER
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
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BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Number of primitives per atomic orbital
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! Number of primitives per atomic orbital aligned
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END_DOC
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END_DOC
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ao_prim_num = 0
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PROVIDE ezfio_filename
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call ezfio_get_ao_basis_ao_prim_num(ao_prim_num)
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integer :: i
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character*(80) :: message
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do i=1,ao_num
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if (ao_prim_num(i) <= 0) then
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|
||||||
write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
|
|
||||||
print *, message
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
|
|
||||||
&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
|
|
||||||
implicit none
|
|
||||||
ao_prim_num_max = 0
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
|
|
||||||
integer :: align_double
|
integer :: align_double
|
||||||
ao_prim_num_max_align = align_double(ao_prim_num_max)
|
ao_prim_num_max_align = align_double(ao_prim_num_max)
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]
|
|
||||||
BEGIN_DOC
|
|
||||||
! Index of the nuclei on which the ao is centered
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
call ezfio_get_ao_basis_ao_nucl(ao_nucl)
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
|
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! character corresponding to the "L" value of an AO orbital
|
! character corresponding to the "L" value of an AO orbital
|
||||||
@ -392,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
|
|||||||
ao_l_char_space(i) = give_ao_character_space
|
ao_l_char_space(i) = give_ao_character_space
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ character*(32), ao_md5 ]
|
|
||||||
BEGIN_DOC
|
|
||||||
! MD5 key characteristic of the AO basis
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
PROVIDE ezfio_filename
|
|
||||||
call ezfio_get_ao_basis_ao_md5(ao_md5)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
1
src/Determinants/.gitignore
vendored
1
src/Determinants/.gitignore
vendored
@ -24,6 +24,5 @@ guess_singlet
|
|||||||
truncate_wf
|
truncate_wf
|
||||||
save_natorb
|
save_natorb
|
||||||
program_initial_determinants
|
program_initial_determinants
|
||||||
save_for_casino
|
|
||||||
det_svd
|
det_svd
|
||||||
guess_doublet
|
guess_doublet
|
Loading…
Reference in New Issue
Block a user