From aa232d31aedeb45bb8a9972136754bc42234bee5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 3 Dec 2019 16:10:44 -0800 Subject: [PATCH] prop:do_fockbuild rtdb logical to skip fock build --- src/property/prop.F | 7 ++++++- src/property/prop_input.F | 2 ++ 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/src/property/prop.F b/src/property/prop.F index f1c0aba9f4..5c9c5d571e 100644 --- a/src/property/prop.F +++ b/src/property/prop.F @@ -13,6 +13,7 @@ c logical status logical ostart,ocontinue,orestart integer restr + logical do_fockbuild logical hnd_property external hnd_property #include "context.fh" @@ -44,10 +45,14 @@ c & write(luout,*) 'Restarting calculation' c call solver_setup(rtdb,restr) ! restart parameters for solver (ga_lkain()) + if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + D do_fockbuild=.true. c c hondo property calculation routines c - status = hnd_property(rtdb) + if(do_fockbuild) then + status = hnd_property(rtdb) + endif c c nbo input file c diff --git a/src/property/prop_input.F b/src/property/prop_input.F index 437b86d748..8b635d7a4b 100644 --- a/src/property/prop_input.F +++ b/src/property/prop_input.F @@ -570,6 +570,8 @@ c endif if (.not. rtdb_put(rtdb, 'molden:do_norm_janpa', mt_log, 1, $ .false. )) $ call errquit('prop_input: rtdb_put failed', 1, RTDB_ERR) + if (.not.rtdb_put(rtdb,'prop:do_fockbuild',mt_log,1,.false.)) + $ call errquit('prop_input: rtdb_put failed',9, RTDB_ERR) else call errquit('prop_input: wrong molden_norm value',2,RTDB_ERR) endif