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more cache shellpair

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edoapra 2025-01-10 19:29:56 -08:00
parent b7303d50b7
commit 5d02547a2f
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1 changed files with 51 additions and 15 deletions
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66
src/NWints/simint/source/nwcsim_hf2.F
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@ -111,11 +111,11 @@ c
c match ijkl shell to simint shell
c
if(i_sh.ne.cache1.or.j_sh.ne.cache2) then
if(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
cache2=j_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,
@ -151,16 +151,24 @@ 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
pname="nwcsim_hf2_2c"
c
c match ijkl shell to simint shell
c
if(i_sh.ne.cache1) 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)
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)
cache1=i_sh
endif
if(j_sh.ne.cache3) 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
endif
ncomputed = simint_compute_eri(bra_msh, ket_msh,
S smnt_screen_tol,
C scr, eri)
@ -192,6 +200,8 @@ 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
pname="nwcsim_hf2d"
c
c match ijkl shell to simint shell
@ -200,10 +210,18 @@ c
c call simint_initialize_multi_shellpair(bra_msh)
c call simint_initialize_multi_shellpair(ket_msh)
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)
call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
if(i_sh.ne.cache1.or.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
cache2=j_sh
endif
if(k_sh.ne.cache3.or.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
cache4=l_sh
endif
ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
S smnt_screen_tol,
@ -235,6 +253,8 @@ 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
pname="nwcsim_hf2d_2c"
c
c match ijkl shell to simint shell
@ -243,10 +263,16 @@ c
c call simint_initialize_multi_shellpair(bra_msh)
c call simint_initialize_multi_shellpair(ket_msh)
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)
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)
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
endif
if(j_sh.ne.cache3) 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
endif
ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
S smnt_screen_tol,
@ -278,6 +304,8 @@ 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
pname="nwcsim_hf2d_3c"
c
c match ijkl shell to simint shell
@ -286,10 +314,18 @@ c
c call simint_initialize_multi_shellpair(bra_msh)
c call simint_initialize_multi_shellpair(ket_msh)
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)
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)
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
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
cache4=k_sh
endif
ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
s smnt_screen_tol,