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get closer to nwchem main

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edoapra 2022-09-21 21:32:09 -07:00
parent fae78b83f2
commit 7d3ff18ab3
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1 changed files with 16 additions and 16 deletions
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32
src/geninterface/geninterface.F
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@ -75,19 +75,19 @@ c--
numatoms = natom
C Worry about input file. For now use a dummy one. Do I need to open it?
input_filename = "junk.nw"
c if (nodeid().eq.0) then
c open(LuIn, file=input_filename, status='old', form='formatted',
c $ err=10000)
c goto 10001
c10000 call errquit('nwchem: failed to open the input file', 0)
c10001 continue
input_filename = venusnw_file
if (ga_nodeid().eq.0) then
open(LuIn, file=input_filename, status='old', form='formatted',
$ err=10000)
goto 10001
10000 call errquit('nwchem: failed to open the input file', 0)
10001 continue
c
c else
c#if !(defined(KSR) || defined(IBM) || defined(FUJITSU) )
c close(LuIn)
c#endif
c endif
else
#if !(defined(KSR) || defined(IBM) || defined(FUJITSU) )
close(LuIn)
#endif
endif
C Set up memory environment
@ -120,10 +120,10 @@ c set no. threads for threaded BLAS to 1
C Open rtdb
C Need to get the input file name and the rtdb_name taken care of
! call input_file_info(input_filename, rtdb_name,
! $ ostartup, ocontinue)
call util_file_prefix_set("junk")
rtdb_name = "junk.rtdb"
! sets permanent_ and scratch_dir
! rtdb_name = "junk.rtdb"
call input_file_info(input_filename, rtdb_name,
$ ostartup, ocontinue)
ostartup = .true.
ocontinue = .false.
if (.not. rtdb_open(rtdb_name, 'empty', rtdb))