From ddc40b59fcdfd9a613c92d9d0afb78ab14181d0b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 11 Jul 2023 22:03:04 -0700 Subject: [PATCH] fix raman print --- src/property/raman_input.F | 5 +++++ src/property/task_raman.F | 18 ++++++++++++------ 2 files changed, 17 insertions(+), 6 deletions(-) diff --git a/src/property/raman_input.F b/src/property/raman_input.F index f7a09cc452..63f3216484 100644 --- a/src/property/raman_input.F +++ b/src/property/raman_input.F @@ -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) diff --git a/src/property/task_raman.F b/src/property/task_raman.F index 0f5004c619..3d5561c694 100644 --- a/src/property/task_raman.F +++ b/src/property/task_raman.F @@ -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)