Merge pull request #1041 from lachlanbelcher/nwc_sym

Nwc sym
nwchemgit · Nov 12, 2024 · 0779ca2 · 0779ca2
2 parents ed028f4 + 987b029
commit 0779ca2
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Showing 10 changed files with 921 additions and 128 deletions.
diff --git a/src/nwc_columbus/aoints/GNUmakefile b/src/nwc_columbus/aoints/GNUmakefile
@@ -3,15 +3,16 @@
 
 
 include ../../config/makefile.h
-     OBJ_OPTIMIZE = dft_aoints.o       wrt_dft_aoints.o int_1e_sifs.o \
+OBJ_OPTIMIZE =      nwc_sym_mod.o \
+     		    dft_aoints.o       wrt_dft_aoints.o int_1e_sifs.o \
                     int_so_sifs.o      int_2e_sifs.o    int_2e_sifs_a.o \
                     sifs_2e_task.o     int_2e_sifs_b.o  nadct_trace.o \
                     rdhcid.o           egrad_trace.o    rd1mat.o sif2ga.o \
                     sif2da_2e_sort.o   sif2arr.o        rd_d2bl.o \
                     d2geri_trace.o     dint_block_trc.o sequ.o \
                     sopgrdtrc.o	       asif2ga.o \
                     print_dint_block.o print_soblock.o  trc_soblock.o \
-                    int_mom_sifs.o     hdoverlap.o 
+                    int_mom_sifs.o     hdoverlap.o	sym_adapt.o
 
      LIBRARY = libnwc_columbus.a
 

diff --git a/src/nwc_columbus/aoints/dft_aoints.F b/src/nwc_columbus/aoints/dft_aoints.F
@@ -18,7 +18,7 @@
 *      call grid_cleanup(.true.)
 *c
 *      end
-      logical function sodft_aoints(rtdb)
+      logical function sodft_aoints(rtdb,theory)
 c     
 c>>>  driver 
 c     
@@ -50,6 +50,8 @@ logical function sodft_aoints(rtdb)
 #include "util.fh"
 #include "cgridfile.fh"
 #include "cosmo.fh"
+
+#include "geomP.fh"
 c     
 c     local declarations
 c
@@ -67,7 +69,7 @@ logical function sodft_aoints(rtdb)
       external dft_main0d, movecs_converged,grid_reopen,xc_gotxc  
       logical grid_ok,l1ecache
       integer igok
-      character*80 theory
+      character*32 theory
       character*30 operation
 c     
 cgk debug
@@ -87,7 +89,7 @@ logical function sodft_aoints(rtdb)
       if (.not. rtdb_cget(rtdb, 'task:operation', 1, operation))
      $     operation = ' '
 
-      if(.not.rtdb_cput(rtdb,'dft:theory', 1, 'sodft')) 
+      if(.not.rtdb_cput(rtdb,'dft:theory', 1, theory))
      &  call errquit('dft_aoints:  can not put theory on rtdb',
      &   0,RTDB_ERR)
 c
@@ -110,7 +112,7 @@ logical function sodft_aoints(rtdb)
 cgk debug
       !write(6,*)'gk: back from dft_fdist_init from sodft_aoints'
 cgk end
-c
+c    
 c     Check for aoints...probably not neccessary now.
 c
 *     if (.not. rtdb_cget(rtdb, 'task:operation',1,operation))
@@ -140,6 +142,7 @@ logical function sodft_aoints(rtdb)
 cgk debug
       !write(6,*)'gk: calling dft_rdinput from sodft_aoints'
 cgk end
+
       call dft_rdinput(rtdb)
 cgk debug
       !write(6,*)'gk: back from dft_rdinput from sodft_aoints'

diff --git a/src/nwc_columbus/aoints/egrad_trace.F b/src/nwc_columbus/aoints/egrad_trace.F
@@ -415,7 +415,8 @@ subroutine egrad_trace(ibas, aodens, ninfo, info, nbft, g_force,
             !WRITE(*,*)"In egrad_trace, jstrt=",jstrt(1)
             CALL nga_copy_patch('N',hdol,jstrt,jend,g_hd,istrt,iend)
             CALL ga_print(g_hd)
-            nadxfl(i+1,j+1)=-2*ga_ddot(g_hd,g_ad1)
+            !nadxfl(i+1,j+1)=-2*ga_ddot(g_hd,g_ad1)
+            nadxfl(i+1,j+1)=2*ga_ddot(g_hd,g_ad1)
           ENDDO
         ENDDO
         !CALL ga_print(hdol)