2019-12-02 18:18:30 +01:00
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[ao_integrals_n_e]
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2019-01-25 11:39:31 +01:00
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type: double precision
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doc: Nucleus-electron integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-12-02 18:18:30 +01:00
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[ao_integrals_n_e_imag]
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type: double precision
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doc: Imaginary part of the nucleus-electron integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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[io_ao_integrals_n_e]
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2019-01-25 11:39:31 +01:00
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type: Disk_access
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doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[ao_integrals_kinetic]
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type: double precision
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doc: Kinetic energy integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-12-02 18:18:30 +01:00
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[ao_integrals_kinetic_imag]
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type: double precision
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doc: Imaginary part of the kinetic energy integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-01-25 11:39:31 +01:00
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[io_ao_integrals_kinetic]
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type: Disk_access
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doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[ao_integrals_pseudo]
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type: double precision
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doc: Pseudopotential integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-12-02 18:18:30 +01:00
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[ao_integrals_pseudo_imag]
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type: double precision
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doc: Imaginary part of the pseudopotential integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-01-25 11:39:31 +01:00
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[io_ao_integrals_pseudo]
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type: Disk_access
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doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[ao_integrals_overlap]
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type: double precision
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doc: Overlap integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-12-02 18:18:30 +01:00
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[ao_integrals_overlap_imag]
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type: double precision
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doc: Imaginary part of the overlap integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-01-25 11:39:31 +01:00
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[io_ao_integrals_overlap]
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type: Disk_access
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doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[ao_one_e_integrals]
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type: double precision
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doc: Combined integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-12-02 18:18:30 +01:00
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[ao_one_e_integrals_imag]
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type: double precision
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doc: Imaginary part of the combined integrals in |AO| basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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2019-01-25 11:39:31 +01:00
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[io_ao_one_e_integrals]
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type: Disk_access
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doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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2020-06-04 18:27:44 +02:00
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[lin_dep_cutoff]
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type: Threshold
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doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
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interface: ezfio,provider,ocaml
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default: 1.e-6
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2021-02-09 12:02:14 +01:00
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[ao_one_e_integrals_threshold]
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type: Threshold
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doc: If | (p|q) | < `ao_one_e_integrals_threshold` then (p|q) is zero
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interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_ao
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