Fix qcint compatibility issue

qianmou2718 · Sep 3, 2022 · c6a556b · c6a556b
1 parent 8529b27
commit c6a556b
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Showing 2 changed files with 20 additions and 2 deletions.
diff --git a/pyscf/lib/pbc/cint2e.c b/pyscf/lib/pbc/cint2e.c
@@ -29,7 +29,10 @@
 
 void CINTinit_int2e_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
                             int *atm, int natm, int *bas, int nbas, double *env);
-void CINTgout2e(double *gout, double *g, int *idx, CINTEnvVars *envs, int gout_empty);
+extern void CINTgout2e();
+#ifdef QCINT_VERSION
+extern void CINTgout2e_simd1();
+#endif
 int CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
 int CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
 int CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
@@ -227,6 +230,9 @@ int PBCint2e_cart(double *eri_buf, int *cell0_shls, int *bvk_cells, double cutof
         int ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
         PBCinit_int2e_EnvVars(envs_cint, ng, cell0_shls, envs_bvk);
         envs_cint->f_gout = &CINTgout2e;
+#ifdef QCINT_VERSION
+        envs_cint->f_gout_simd1 = &CINTgout2e_simd1;
+#endif
 
         int *x_ctr = envs_cint->x_ctr;
         int ncomp = 1;
@@ -254,6 +260,9 @@ int PBCint2e_sph(double *eri_buf, int *cell0_shls, int *bvk_cells, double cutoff
         int ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
         PBCinit_int2e_EnvVars(envs_cint, ng, cell0_shls, envs_bvk);
         envs_cint->f_gout = &CINTgout2e;
+#ifdef QCINT_VERSION
+        envs_cint->f_gout_simd1 = &CINTgout2e_simd1;
+#endif
 
         int *x_ctr = envs_cint->x_ctr;
         int ncomp = 1;

diff --git a/pyscf/lib/pbc/cint3c2e.c b/pyscf/lib/pbc/cint3c2e.c
@@ -29,7 +29,10 @@
 
 void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
                               int *atm, int natm, int *bas, int nbas, double *env);
-void CINTgout2e(double *gout, double *g, int *idx, CINTEnvVars *envs, int gout_empty);
+extern void CINTgout2e();
+#ifdef QCINT_VERSION
+extern void CINTgout2e_simd1();
+#endif
 int CINT3c2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
 int CINT3c2e_loop(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
 int CINT3c2e_111_loop(double *gctr, CINTEnvVars *envs, double *cache, int *empty);
@@ -205,6 +208,9 @@ int PBCint3c2e_cart(double *eri_buf, int *cell0_shls, int *bvk_cells, double cut
         int ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
         PBCinit_int3c2e_EnvVars(envs_cint, ng, cell0_shls, envs_bvk);
         envs_cint->f_gout = &CINTgout2e;
+#ifdef QCINT_VERSION
+        envs_cint->f_gout_simd1 = &CINTgout2e_simd1;
+#endif
 
         int *x_ctr = envs_cint->x_ctr;
         int ncomp = 1;
@@ -231,6 +237,9 @@ int PBCint3c2e_sph(double *eri_buf, int *cell0_shls, int *bvk_cells, double cuto
         int ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
         PBCinit_int3c2e_EnvVars(envs_cint, ng, cell0_shls, envs_bvk);
         envs_cint->f_gout = &CINTgout2e;
+#ifdef QCINT_VERSION
+        envs_cint->f_gout_simd1 = &CINTgout2e_simd1;
+#endif
 
         int *x_ctr = envs_cint->x_ctr;
         int ncomp = 1;