From de26e8494ec59afdbae0e8f3c70337d94f498e1d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 28 Feb 2025 11:39:43 +0100 Subject: [PATCH] Added do_mo_cholesky keyword --- src/mo_two_e_ints/EZFIO.cfg | 6 ++++++ src/mo_two_e_ints/cholesky.irp.f | 9 --------- 2 files changed, 6 insertions(+), 9 deletions(-) diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index f26bfb61..8844b8a6 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -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] type: Disk_access doc: Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ] diff --git a/src/mo_two_e_ints/cholesky.irp.f b/src/mo_two_e_ints/cholesky.irp.f index 062e52e2..f4e390af 100644 --- a/src/mo_two_e_ints/cholesky.irp.f +++ b/src/mo_two_e_ints/cholesky.irp.f @@ -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_split, (1:5)] implicit none