Bugs in near-zero integrals for general contracted basis

sunqm · Feb 1, 2024 · fdbe32f · fdbe32f
1 parent 296acd8
commit fdbe32f
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/src/cint2c2e.c b/src/cint2c2e.c
@@ -80,9 +80,9 @@
                                      non0ctr[it][im], non0idx[it]+im*x_ctr[it]); \
                         empty_overall = 0; \
                 } else if (fp2c[i] == CINTiprim_to_ctr_0) { \
-                        double *pout = gctr[it]; \
+                        double *pout = gctr[SHLTYPi]; \
                         int k; \
-                        for (k = 0; k < nf; k++) { \
+                        for (k = 0; k < ngp[SHLTYPk]; k++) { \
                                 pout[k] = 0.; \
                         } \
                 } \

diff --git a/src/cint2e.c b/src/cint2e.c
@@ -101,9 +101,9 @@
                                      non0ctr[it][im], non0idx[it]+im*x_ctr[it]); \
                         empty_overall = 0; \
                 } else if (fp2c[i] == CINTiprim_to_ctr_0) { \
-                        double *pout = gp2c[i]; \
+                        double *pout = gctr[SHLTYPi]; \
                         int k; \
-                        for (k = 0; k < ngp[1]; k++) { \
+                        for (k = 0; k < ngp[SHLTYPj]; k++) { \
                                 pout[k] = 0.; \
                         } \
                 } \

diff --git a/src/cint3c2e.c b/src/cint3c2e.c
@@ -79,9 +79,9 @@
                                      non0ctr[it][im], non0idx[it]+im*x_ctr[it]); \
                         empty_overall = 0; \
                 } else if (fp2c[i] == CINTiprim_to_ctr_0) { \
-                        double *pout = gctr[it]; \
+                        double *pout = gctr[SHLTYPi]; \
                         int k; \
-                        for (k = 0; k < nf; k++) { \
+                        for (k = 0; k < ngp[SHLTYPj]; k++) { \
                                 pout[k] = 0.; \
                         } \
                 } \