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prop:do_fockbuild rtdb logical to skip fock build

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edoapra 2019-12-03 16:10:44 -08:00
parent b6dbd4ad17
commit aa232d31ae
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GPG key ID: 48E12DA1EDE9E1B0
2 changed files with 8 additions and 1 deletions
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7
src/property/prop.F
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@ -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

2
src/property/prop_input.F
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@ -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