Merge pull request #826 from edoapra/dadq

property updates
nwchemgit · Jul 12, 2023 · 3377a29 · 3377a29
2 parents 5046a37 + de7b05a
commit 3377a29
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Showing 5 changed files with 21 additions and 9 deletions.
diff --git a/src/property/prop.F b/src/property/prop.F
@@ -33,7 +33,7 @@ logical function property(rtdb)
 c     start ecce property output module
 c
       call util_print_push
-      call util_print_rtdb_load(rtdb,'prop')
+      call util_print_rtdb_load(rtdb,'property')
       call ecce_print_module_entry('task property')
 c
 c     Find out if this is a restart

diff --git a/src/property/prop_input.F b/src/property/prop_input.F
@@ -550,7 +550,7 @@ subroutine prop_input(rtdb)
       else if (inp_compare(.false.,'print', test) .or. 
      $        inp_compare(.false.,'noprint', test)) then
 c          
-         call util_print_input(rtdb, 'prop')
+         call util_print_input(rtdb, 'property')
 c
       elseif ( inp_compare(.false., 'end', test)) then
          goto 99999

diff --git a/src/property/raman.F b/src/property/raman.F
@@ -1246,8 +1246,9 @@ subroutine raman_dump_dadq(fdrpol)
       integer lu
       lu = 64
 c     
-      write(6,*) 'RRR ',fdrpol(1,1)
+c      write(6,*) 'RRR ',fdrpol(1,1)
       write(lu,4321) fdrpol
+      call util_flush(lu)
  4321 format('{{',2(f14.8,','),f14.8,'},{',2(f14.8,','),f14.8,'},{',
      F     2(f14.8,','),f14.8,'}}')
 c

diff --git a/src/property/raman_input.F b/src/property/raman_input.F
@@ -166,6 +166,11 @@ subroutine raman_input(rtdb)
      $     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
@@ -72,6 +72,9 @@ logical function task_raman(rtdb)
 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 @@ logical function task_raman(rtdb)
       else
         call ecce_print_module_exit('task raman', 'failed')
       endif
+      call util_print_pop
 c
       return
       end
@@ -480,7 +484,7 @@ subroutine task_raman_doit(rtdb,geom,nc,nat,
  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 @@ subroutine task_raman_doit(rtdb,geom,nc,nat,
       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 @@ subroutine raman_per_mode(
      &                        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 @@ subroutine raman_per_mode(
      $     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 @@ subroutine raman_inp_files_rmodes(
      &           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 @@ subroutine raman_inp_files_rmodes(
      &    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)