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Merge pull request #1062 from edoapra/simint2025

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fix cache for Simint
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NWChem: Open Source High-Performance Computational Chemistry 2025-01-13 17:21:34 -08:00 • committed by GitHub
commit bbd8a7840e
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3 changed files with 90 additions and 63 deletions
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13
src/NWints/simint/source/nwcsim_facef90.F
View file

@ -121,8 +121,8 @@ c dummy shell for 3c-
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 @@ c
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.

4
src/NWints/simint/source/nwcsim_hf.fh Normal file
View file

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

136
src/NWints/simint/source/nwcsim_hf2.F
View file

@ -3,8 +3,9 @@
* $Id$
*
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 @@ c use SimintFortran
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 @@ c use SimintFortran
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 @@ c use SimintFortran
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 @@ c use SimintFortran
#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 @@ c use iso_c_binding
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 @@ c
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 @@ c use iso_c_binding
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 @@ c
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 @@ c use iso_c_binding
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()