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Merge pull request #42 from QuantumPackage/dev-stable

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Dev stable
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AbdAmmar 2024-10-15 00:30:22 +02:00 committed by GitHub
commit b6a3dc1e29
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2 changed files with 11 additions and 6 deletions
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6
src/ao_two_e_ints/EZFIO.cfg
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@ -23,12 +23,6 @@ doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
interface: ezfio,provider,ocaml
default: 1.e-12
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly (Useful only for Cholesky decomposition)
interface: ezfio,provider,ocaml
default: False
ezfio_name: direct
[do_ao_cholesky]
type: logical

11
src/ao_two_e_ints/direct.irp.f Normal file
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@ -0,0 +1,11 @@
BEGIN_PROVIDER [ logical, do_direct_integrals ]
implicit none
BEGIN_DOC
! Compute integrals on the fly
END_DOC
do_direct_integrals = do_ao_cholesky
END_PROVIDER