Debugging

.github/workflows/ci_linux/python_deps.sh

@@ -1,11 +1,11 @@
 #!/usr/bin/env bash
 python -m pip install --upgrade pip
 pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov pytest-timer
-pip install pyberny geometric
-pip install spglib
-
-#cppe
-version=$(python -c 'import sys; version=sys.version_info[:2]; print("{0}.{1}".format(*version))')
-if [ $version != '2.7' ] && [ $version != '3.5' ]; then
-    pip install cppe
-fi
+#pip install pyberny geometric
+#pip install spglib
+#
+##cppe
+#version=$(python -c 'import sys; version=sys.version_info[:2]; print("{0}.{1}".format(*version))')
+#if [ $version != '2.7' ] && [ $version != '3.5' ]; then
+#    pip install cppe
+#fi

pyscf/lib/linalg_helper.py

@@ -465,6 +465,7 @@ def davidson1(aop, x0, precond, tol=1e-12, max_cycle=50, max_space=12,
         fill_heff(heff, xs, ax, xt, axt, dot)
         xt = axt = None
         w, v = scipy.linalg.eigh(heff[:space,:space])
+        print('linalg.v.dtype=', v.dtype)
         if callable(pick):
             w, v, idx = pick(w, v, nroots, locals())
             if len(w) == 0:

pyscf/scf/_response_functions.py

@@ -79,6 +79,7 @@ def vind(dm1):
                 if hermi == 2:
                     v1 = numpy.zeros_like(dm1)
                 else:
+                    print(hermi, 'hermi')
                     v1 = ni.nr_rks_fxc(mol, mf.grids, mf.xc, dm0, dm1, 0, hermi,
                                        rho0, vxc, fxc, max_memory=max_memory)
                 if hybrid: