Merge pull request #1062 from edoapra/simint2025

fix cache for Simint

src/NWints/simint/source/nwcsim_facef90.F

@@ -121,8 +121,8 @@ subroutine nwcsim_init(rtdb,nbas,bases,num_der)
      C              coord(1), coord(2), coord(3),
      &              dbl_mb(k_exp), dbl_mb(k_coef), 
      L              zero_sh(nwcsim_noshell(bas),bas))
-            enddo
-         enddo
+            enddo ! contractions
+         enddo ! atoms
          if(.not.ma_chop_stack(l_exp)) call errquit(
      E        ' pop stack failed ',l_exp,0)
 c
@@ -179,11 +179,12 @@ subroutine nwcsim_terminate()
       call simint_free_multi_shellpair(ket_msh)
       do ibasis=1,nwcsim_nbas
          bas=nwcsim_bas(ibasis)
-            do icsh=1,nwcsim_noshell(bas)
-               call simint_free_shell(smnt_sh(icsh,bas))
-               call simint_free_shell(zero_sh(icsh,bas))
-            enddo
+         do icsh=1,nwcsim_noshell(bas)
+            call simint_free_shell(smnt_sh(icsh,bas))
+            call simint_free_shell(zero_sh(icsh,bas))
+         enddo
       enddo
+      call nwcsim_clearcache()
       endif
       call simint_finalize()
       nwcsim_initialized=.false.

src/NWints/simint/source/nwcsim_hf.fh

@@ -0,0 +1,4 @@
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
+      integer nwcsim_cache
+      external nwcsim_cache

src/NWints/simint/source/nwcsim_hf2.F

@@ -3,8 +3,9 @@ block data nwcsim_shpair
 * $Id$
 *
       implicit none
+c#include "nwcsim_hf.fh"
       integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
       data  cache1,cache2,cache3,cache4/-1,-1,-1,-1/
       end
 
@@ -25,6 +26,7 @@ subroutine nwcsim_hf2(ij_basis,i_sh,j_sh,
       integer lscr
 #include "errquit.fh"
 #include "mafdecls.fh"
+#include "global.fh"
 #define DEBUG_ 1
 #ifdef DEBUG
       double precision, pointer :: p1(:), p2(:),p3(:),p4(:)
@@ -33,24 +35,25 @@ subroutine nwcsim_hf2(ij_basis,i_sh,j_sh,
       character*10 pname
       integer*4 zerod
       parameter(zerod=0)
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/cache1,cache2,cache3,cache4
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2"
 c
 c      match  ijkl shell to simint shell
 
 c
-      if(i_sh.ne.cache1.or.j_sh.ne.cache2) then
+      if(nwcsim_cache(ij_basis,i_sh).ne.cache1.or.
+     O     nwcsim_cache(ij_basis,j_sh).ne.cache2) then
          call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis),1, 
      S        smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*ij_basis
-         cache2=j_sh+10000000*ij_basis
+         cache1=nwcsim_cache(ij_basis,i_sh)
+         cache2=nwcsim_cache(ij_basis,j_sh)
       endif
-      if(k_sh.ne.cache3.or.l_sh.ne.cache4) then
+      if(nwcsim_cache(kl_basis,k_sh).ne.cache3.or.
+     O     nwcsim_cache(kl_basis,l_sh).ne.cache4) then
          call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
      S        1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
-         cache3=k_sh+10000000*kl_basis
-         cache4=l_sh+10000000*kl_basis
+         cache3=nwcsim_cache(kl_basis,k_sh)
+         cache4=nwcsim_cache(kl_basis,l_sh)
       endif
 #ifdef DEBUG
       write(6,'(a,2i10)') ' basis tags ',ij_basis,kl_basis
@@ -102,26 +105,27 @@ subroutine nwcsim_hf2_3c(i_basis,i_sh,jk_basis,j_sh,k_sh,
       integer lscr
 #include "errquit.fh"
 #include "mafdecls.fh"
+#include "global.fh"
       integer i
-       character*10 pname
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
+      character*10 pname
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2_3c"
 c
 c      match  ijkl shell to simint shell
 
 c
-      if(i_sh.ne.cache1.or.cache2.ne.0) then
+      if(nwcsim_cache(i_basis,i_sh).ne.cache1.or.cache2.ne.0) then
          call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
      S        1,zero_sh(j_sh,i_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*i_basis
+         cache1=nwcsim_cache(i_basis,i_sh)
          cache2=0
       endif
-      if(j_sh.ne.cache3.or.k_sh.ne.cache4) then
+      if(nwcsim_cache(jk_basis,j_sh).ne.cache3.or.
+     O     nwcsim_cache(jk_basis,k_sh).ne.cache4) then
       call simint_create_multi_shellpair(1, smnt_sh(j_sh,jk_basis), 1, 
      S     smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
-         cache3=j_sh+10000000*jk_basis
-         cache4=k_sh+10000000*jk_basis
+         cache3=nwcsim_cache(jk_basis,j_sh)
+         cache4=nwcsim_cache(jk_basis,k_sh)
       endif
       ncomputed = simint_compute_eri(bra_msh, ket_msh, smnt_screen_tol, 
      C     scr, eri)
@@ -151,23 +155,24 @@ subroutine nwcsim_hf2_2c(i_basis,i_sh,j_basis,j_sh,
 #include "mafdecls.fh"
 #define DEBUG_ 1
       integer i
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
        character*10 pname
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2_2c"
 c
 c      match  ijkl shell to simint shell
 
 c
-      if(i_sh.ne.cache1) then
+      if(nwcsim_cache(i_basis,i_sh).ne.cache1.or.cache2.ne.0) then
          call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
      S        1,zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*i_basis
+         cache1=nwcsim_cache(i_basis,i_sh)
+         cache2=0
       endif
-      if(j_sh.ne.cache3) then
+      if(nwcsim_cache(j_basis,j_sh).ne.cache3.or.cache4.ne.0) then
          call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1, 
      S        zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
-         cache3=j_sh+10000000*j_basis
+         cache3=nwcsim_cache(j_basis,j_sh)
+         cache4=0
       endif
       ncomputed = simint_compute_eri(bra_msh, ket_msh,
      S     smnt_screen_tol,
@@ -200,8 +205,7 @@ subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2d"
 c
 c      match  ijkl shell to simint shell
@@ -210,17 +214,19 @@ subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh,
 c      call simint_initialize_multi_shellpair(bra_msh)
 c      call simint_initialize_multi_shellpair(ket_msh)
 
-      if(i_sh.ne.cache1.or.j_sh.ne.cache2) then
+      if(nwcsim_cache(ij_basis,i_sh).ne.cache1.or.
+     O     nwcsim_cache(ij_basis,j_sh).ne.cache2) then
          call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis),1, 
      S        smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*ij_basis
-         cache2=j_sh+10000000*ij_basis
+         cache1=nwcsim_cache(ij_basis,i_sh)
+         cache2=nwcsim_cache(ij_basis,j_sh)
       endif
-      if(k_sh.ne.cache3.or.l_sh.ne.cache4) then
+      if(nwcsim_cache(kl_basis,k_sh).ne.cache3.or.
+     O     nwcsim_cache(kl_basis,l_sh).ne.cache4) then
          call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
-     S     1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
-         cache3=k_sh+10000000*kl_basis
-         cache4=l_sh+10000000*kl_basis
+     S        1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
+         cache3=nwcsim_cache(kl_basis,k_sh)
+         cache4=nwcsim_cache(kl_basis,l_sh)
       endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
@@ -253,8 +259,7 @@ subroutine nwcsim_hf2d_2c(i_basis,i_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2d_2c"
 c
 c      match  ijkl shell to simint shell
@@ -263,15 +268,17 @@ subroutine nwcsim_hf2d_2c(i_basis,i_sh,
 c      call simint_initialize_multi_shellpair(bra_msh)
 c      call simint_initialize_multi_shellpair(ket_msh)
 
-      if(i_sh.ne.cache1) then
-         call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
-     S        zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*i_basis
+      if(nwcsim_cache(i_basis,i_sh).ne.cache1.or.cache2.ne.0) then
+         call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
+     S        1,zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=nwcsim_cache(i_basis,i_sh)
+         cache2=0
       endif
-      if(j_sh.ne.cache3) then
-         call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1,
+      if(nwcsim_cache(j_basis,j_sh).ne.cache3.or.cache4.ne.0) then
+         call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1, 
      S        zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
-         cache3=j_sh+10000000*j_basis
+         cache3=nwcsim_cache(j_basis,j_sh)
+         cache4=0
       endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
@@ -304,38 +311,53 @@ subroutine nwcsim_hf2d_3c(i_basis,i_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
-      integer cache1,cache2,cache3,cache4
-      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
+#include "nwcsim_hf.fh"
       pname="nwcsim_hf2d_3c"
 c
 c      match  ijkl shell to simint shell
 
-c
-c      call simint_initialize_multi_shellpair(bra_msh)
-c      call simint_initialize_multi_shellpair(ket_msh)
-      if(i_sh.ne.cache1.or.cache2.ne.0) then
-         call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
-     S        zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-         cache1=i_sh+10000000*i_basis
+      if(nwcsim_cache(i_basis,i_sh).ne.cache1.or.cache2.ne.0) then
+         call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
+     S        1,zero_sh(j_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=nwcsim_cache(i_basis,i_sh)
          cache2=0
       endif
-      if(j_sh.ne.cache3.or.k_sh.ne.cache4) then
-         call simint_create_multi_shellpair(1,smnt_sh(j_sh,jk_basis), 1,
-     S        smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
-         cache3=j_sh+10000000*jk_basis
-         cache4=k_sh+10000000*jk_basis
+      if(nwcsim_cache(jk_basis,j_sh).ne.cache3.or.
+     O     nwcsim_cache(jk_basis,k_sh).ne.cache4) then
+      call simint_create_multi_shellpair(1, smnt_sh(j_sh,jk_basis), 1, 
+     S     smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
+         cache3=nwcsim_cache(jk_basis,j_sh)
+         cache4=nwcsim_cache(jk_basis,k_sh)
       endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
      s     smnt_screen_tol,
      C     scr, eri)
-c      call simint_free_multi_shellpair(bra_msh)
-c      call simint_free_multi_shellpair(ket_msh)
       if(ncomputed.gt.leri) call errquit(
      P     pname//'ncomputed gt leri ',ncomputed*10000+leri, BASIS_ERR)
 
       return
       end
+      integer function nwcsim_cache(bas_in,sh_in)
+      implicit none
+      integer bas_in,sh_in
+      nwcsim_cache=sh_in+10000000*bas_in
+      if(nwcsim_cache.le.0) then
+         write(6,*) 'nwcsim_cache: bas_in,sh_in',bas_in,sh_in,
+     W        'returns ',nwcsim_cache
+         call errquit(' wrong caching ',0,0)
+      endif
+      return
+      end
+      subroutine nwcsim_clearcache()
+      implicit none
+#include "nwcsim_hf.fh"
+      cache1=-1
+      cache2=-1
+      cache3=-1
+      cache4=-1
+      return
+      end
 #endif
 #else
       subroutine nwcsim_hf2()