2019-01-25 11:39:31 +01:00
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[io_mo_two_e_integrals]
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type: Disk_access
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doc: Read/Write |MO| 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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[mo_integrals_threshold]
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type: Threshold
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doc: If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> 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_mo
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2020-02-12 00:35:28 +01:00
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[io_df_mo_integrals]
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type: Disk_access
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doc: Read/Write df |MO| 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_mo_integrals_real]
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type: double precision
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doc: Real part of the df integrals over MOs
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size: (mo_basis.mo_kpt_num,mo_basis.mo_kpt_num,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
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interface: ezfio
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[df_mo_integrals_imag]
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type: double precision
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doc: Imaginary part of the df integrals over MOs
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size: (mo_basis.mo_kpt_num,mo_basis.mo_kpt_num,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
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interface: ezfio
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