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on a bien avance vi cholesky.irp.f

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eginer 2025-04-18 18:11:14 +02:00
parent a2099d1a89
commit e878b753b6
2 changed files with 1 additions and 26 deletions
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26
src/ao_two_e_ints/EZFIO.cfg
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@ -10,34 +10,8 @@ doc: Read/Write |AO| Cholesky integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[ao_integrals_threshold]
type: Threshold
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao
[ao_cholesky_threshold]
type: Threshold
doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
interface: ezfio,provider,ocaml
default: 1.e-12
[do_ao_cholesky]
type: logical
doc: Perform Cholesky decomposition of AO integrals
interface: ezfio,provider,ocaml
default: True
[io_ao_two_e_integrals_erf] [io_ao_two_e_integrals_erf]
type: Disk_access type: Disk_access
doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ] doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[use_only_lr]
type: logical
doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
interface: ezfio, provider, ocaml
default: False

1
src/two_e_ints_keywords/NEED Normal file
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@ -0,0 +1 @@
ezfio_files