Fix bug in df.incore and nr_direct_dot.c

sunqm · Sep 24, 2023 · 4bb86e6 · 4bb86e6
1 parent 94d6ea8
commit 4bb86e6
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/pyscf/df/incore.py b/pyscf/df/incore.py
@@ -133,7 +133,7 @@ def cholesky_eri(mol, auxbasis='weigend+etb', auxmol=None,
             low = _eig_decompose(mol, j2c, lindep)
             decompose_j2c = 'eig'
     j2c = None
-    naoaux, naux = low.shape
+    naux, naoaux = low.shape
     log.debug('size of aux basis %d', naux)
     log.timer_debug1('2c2e', *t0)
 

diff --git a/pyscf/df/lrdf.py b/pyscf/df/lrdf.py
@@ -324,8 +324,8 @@ def _angular_grids_legendre2d(n):
     xs, wt = scipy.special.roots_legendre(m)
     phi, wp = scipy.special.roots_legendre(m)
     theta = np.arccos(xs)
+    phi += 1.
     phi *= np.pi
-    phi += np.pi
     wp *= np.pi
     x = np.sin(theta[:,None]) * np.cos(phi)
     y = np.sin(theta[:,None]) * np.sin(phi)

diff --git a/pyscf/lib/vhf/nr_direct_dot.c b/pyscf/lib/vhf/nr_direct_dot.c
@@ -97,7 +97,7 @@ void JKOperator_write_back(double *vjk, JKArray *jkarray, int *ao_loc,
                         j0 = ao_loc[jsh];
                         di = ao_loc[ish+1] - i0;
                         dj = ao_loc[jsh+1] - j0;
-                        pd = data + (i0 - block_i0) * block_dj + (j0 - block_j0) * di;
+                        pd = data + ((i0 - block_i0) * block_dj + (j0 - block_j0) * di) * ncomp;
                         pv = vjk + i0*vcol+j0 - voffset;
                         for (icomp = 0; icomp < ncomp; icomp++) {
                                 for (i = 0; i < di; i++) {
@@ -190,7 +190,7 @@ static void JKOperator_sanity_check_s8(int *shls_slice)
                 out->key_counts++; \
         } \
         double *v = out->data + *_poutptr; \
-        v += (i##0-ao_off[i##SH]) * shape[j##SH] + (j##0-ao_off[j##SH]) * d##i;
+        v += ((i##0-ao_off[i##SH]) * shape[j##SH] + (j##0-ao_off[j##SH]) * d##i) * ncomp;
 
 #define DECLARE(v, i, j) \
         int ncomp = out->ncomp; \