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fix raman print

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edoapra 2023-07-11 22:03:04 -07:00
parent 248f1ef126
commit ddc40b59fc
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GPG key ID: 48E12DA1EDE9E1B0
2 changed files with 17 additions and 6 deletions
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5
src/property/raman_input.F
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@ -166,6 +166,11 @@ c========== Added by FA-06-16-12 ========== START
$ call errquit(pname//'rtdb put failed',0, RTDB_ERR)
endif
endif
else if (inp_compare(.false.,'print', test) .or.
$ inp_compare(.false.,'noprint', test)) then
c
call util_print_input(rtdb, 'raman')
c
else if(inp_compare(.false.,'raman_modes_list',test)) then
if (.not.rtdb_put(rtdb,'raman:ramantype',mt_int,1,3))
$ call errquit(pname//'rtdb put failed',0, RTDB_ERR)

18
src/property/task_raman.F
View file

@ -72,6 +72,9 @@ c
c --------------------------------------------------------------------
call ecce_print_module_entry('task raman')
call util_print_push
call util_print_rtdb_load(rtdb,'raman')
write(6,*)' util_pr load raman'
cpu = util_cpusec()
wall = util_wallsec()
@ -377,6 +380,7 @@ c ---------------collect and print timings data--------------------------------
else
call ecce_print_module_exit('task raman', 'failed')
endif
call util_print_pop
c
return
end
@ -480,7 +484,7 @@ c --------- FA vars ---------- END
1 format('(mode_ini,mode_end)=(',i5,',',i5,')')
endif
if (.not. rtdb_get(rtdb, 'raman:rminfo ', mt_dbl,
& rmmodes*4, rminfo))
& rmmodes*4, rminfo(1,1)))
& write(6,*)pname//"no rminfo found"
c & call errquit('aoresponse:failed to get rminfo', 0, RTDB_ERR)
do i = 1,rmmodes
@ -524,7 +528,7 @@ c 0000000 Reading modes from input script 000000000 START
ramantype=1 ! defaul value
status=rtdb_get(rtdb,'raman:ramantype',
& mt_int,1,ramantype)
write(luout,*) ' dal ramantype ',ramantype
select case (ramantype)
case (1) ! Default
if (ga_nodeid().eq.0)
@ -737,7 +741,8 @@ c -------------Step along normal mode ii ---------------------------------
& coord,rminfo,step_size)
c store displaced geom in rtb
if (.not.geom_rtdb_store(rtdb,geom,'geometry'))
& call errquit(pname//'geom_rtdb_store failed',5)
& call errquit(pname//'geom_rtdb_store failed',5,
G GEOM_ERR)
c destroy geom
if (.not. geom_destroy(geom))
& call errquit(pname//'geom corrupt',0, GEOM_ERR)
@ -777,7 +782,8 @@ c restore inital geom "master"
$ call errquit(pname//'bad geom',0, GEOM_ERR)
c --- coord now stored in rtdb ---
if (.not.geom_rtdb_store(rtdb,geom,'geometry'))
& call errquit(pname//'geom_rtdb_store failed',5)
& call errquit(pname//'geom_rtdb_store failed',5,
G GEOM_ERR)
c --- destroy geom ---
if (.not. geom_destroy(geom))
& call errquit(pname//'geom corrupt',0,GEOM_ERR)
@ -1048,6 +1054,8 @@ c ---- Reading all lbl_ramanXXX files ---- START
& nmodes_missing, ! out: nr of modes missing
& modes_missing) ! out: list of missing modes
oprint_dalphadq=util_print('raman_dalphadq', print_high).and.
c ga_nodeid().eq.0
if (ga_nodeid().eq.0) then
write(luout,*) 'List of modes missing: nmodes_missing=',
& nmodes_missing
@ -1072,8 +1080,6 @@ c ************ skipping calculations of missing modes *** START
& write(luout,*) 'SKIP calc modes missing!!'
goto 123
endif
oprint_dalphadq=util_print('raman_dalphadq', print_high).and.
c ga_nodeid().eq.0
if(oprint_dalphadq) then
call util_file_name('dadq', .false., .false.,filedadq)
call raman_open_dadq(filedadq)