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https://github.com/QuantumPackage/qp2.git
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2cffbdcc9d
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
38 lines
951 B
INI
38 lines
951 B
INI
[io_ao_two_e_integrals]
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type: Disk_access
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doc: Read/Write |AO| 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_threshold]
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type: Threshold
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doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) 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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[do_direct_integrals]
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type: logical
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doc: Compute integrals on the fly (very slow, only for debugging)
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: direct
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[df_num]
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type: integer
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doc: Size of df basis
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interface: ezfio, provider
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[io_df_ao_integrals]
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type: Disk_access
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doc: Read/Write df |AO| 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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[df_ao_integrals_complex]
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type: double precision
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doc: Real part of the df integrals over AOs
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size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
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interface: ezfio
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