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fix for https://github.com/nwchemgit/nwchem/issues/1119

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edoapra 2025-05-05 17:35:08 -07:00
parent 144529db20
commit a2dd1f304b
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1 changed files with 57 additions and 0 deletions
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57
src/task/task_input.F
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@ -47,6 +47,8 @@ c logical oembed
character*30 test, operation
character*32 theory
character*128 err_string
external task_checkoper
integer task_checkoper,nops
c
theory = ' '
operation = ' '
@ -63,9 +65,17 @@ c oembed = .false.
c
call rtdb_clean(rtdb, 'task:') ! Delete ALL previous task parameters
nops=0
c
if (.not. inp_a(test)) goto 1000 ! task keyword
10 if (inp_a(test)) then
c
c check that a single operation is provided
c
nops=nops+task_checkoper(test)
if(nops.gt.1) call
A errquit(' multiple task operations provided in one line',
N nops,INPUT_ERR)
if (inp_compare(.false.,test,'energy')) then
operation = 'energy'
else if (inp_compare(.false.,test,'abc')) then
@ -396,4 +406,51 @@ c omm = task_restore_state(0,'a')
c omm = task_delete_state(0,'a')
c
end
integer function task_checkoper(test)
implicit none
#include "inp.fh"
#include "util.fh"
character*(*) test
integer maxops, i,numops
parameter(maxops=28)
character*30 op_list(maxops)
data op_list/
$ 'energy',
$ 'gradient',
$ 'aoints',
$ 'grdtrc',
$ 'nadtrc',
$ 'property',
$ 'hessian',
$ 'optimize',
$ 'saddle',
$ 'neb',
$ 'lst',
$ 'et',
$ 'rt_tddft',
$ 'fcidump',
$ 'freq',
$ 'mepgs',
$ 'string',
$ 'dynamics',
$ 'qmd',
$ 'rfcf',
$ 'fep',
$ 'abc',
$ 'thermodynamics',
$ 'prepare',
$ 'raman',
$ 'vscf',
$ 'dntmc',
$ 'gw'/
task_checkoper=0
numops=0
do i=1,maxops
if (inp_compare(.false.,test, op_list(i))) then
task_checkoper=task_checkoper+1
endif
enddo
cdbg write(6,*) 'TTTT ',test,task_checkoper
return
end
C> @}