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Added do_mo_cholesky keyword

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Anthony Scemama 2025-02-28 11:39:43 +01:00
parent d20ac13c4f
commit de26e8494e
2 changed files with 6 additions and 9 deletions
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6
src/mo_two_e_ints/EZFIO.cfg
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@ -1,3 +1,9 @@
[do_mo_cholesky]
type: logical
doc: Use Cholesky decomposition of MO integrals in CI calculations
interface: ezfio,provider,ocaml
default: False
[io_mo_cholesky] [io_mo_cholesky]
type: Disk_access type: Disk_access
doc: Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ]

9
src/mo_two_e_ints/cholesky.irp.f
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@ -1,12 +1,3 @@
BEGIN_PROVIDER [ logical, do_mo_cholesky ]
implicit none
BEGIN_DOC
! If True, use Cholesky vectors for MO integrals
END_DOC
do_mo_cholesky = do_ao_cholesky
! do_mo_cholesky = .False.
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_mo_num ] BEGIN_PROVIDER [ integer, cholesky_mo_num ]
&BEGIN_PROVIDER [ integer, cholesky_mo_num_split, (1:5)] &BEGIN_PROVIDER [ integer, cholesky_mo_num_split, (1:5)]
implicit none implicit none