a fix for 4C-TDDFT using GGA functionals in multi-collinear approach (p…

…yscf#1446)

* a fix for 4C-TDDFT using GGA functionals in multi-collinear approach

* a possible bug in 2C-TDDFT for GGA functionals using multi-collinear approach, which is similar to the case in 4C-TDDFT

Co-authored-by: maohaohao <lihao@stu.pku.edu.cn>

pyscf/dft/numint2c.py

@@ -594,7 +594,7 @@ def cache_xc_kernel(self, mol, grids, xc_code, mo_coeff, mo_occ, spin=0,
                     in self.block_loop(mol, grids, nao, ao_deriv, max_memory):
                 rho.append(self.eval_rho2(mol, ao, mo_coeff, mo_occ, mask, xctype,
                                           with_lapl))
-            rho = np.hstack(rho)
+            rho = np.concatenate(rho,axis=-1)
             if self.collinear[0] == 'm':  # mcol
                 eval_xc = self.mcfun_eval_xc_adapter(xc_code)
             else:
@@ -615,7 +615,7 @@ def cache_xc_kernel(self, mol, grids, xc_code, mo_coeff, mo_occ, spin=0,
                 # rhoa and rhob must be real
                 rhoa.append(ni.eval_rho(mol, ao, dm_a, mask, xctype, hermi, with_lapl))
                 rhob.append(ni.eval_rho(mol, ao, dm_b, mask, xctype, hermi, with_lapl))
-            rho = np.stack([np.hstack(rhoa), np.hstack(rhob)])
+            rho = np.stack([np.concatenate(rhoa,axis=-1), np.concatenate(rhob,axis=-1)])
             assert rho.dtype == np.double
             vxc, fxc = ni.eval_xc_eff(xc_code, rho, deriv=2, xctype=xctype)[1:3]
         return rho, vxc, fxc

pyscf/dft/r_numint.py

@@ -668,7 +668,7 @@ def cache_xc_kernel(ni, mol, grids, xc_code, mo_coeff, mo_occ, spin=1,
             in ni.block_loop(mol, grids, nao, ao_deriv, max_memory,
                              with_s=with_s):
         rho.append(make_rho(0, ao, mask, xctype))
-    rho = numpy.hstack(rho)
+    rho = numpy.concatenate(rho,axis=-1)
 
     if ni.collinear[0] == 'm':  # mcol
         eval_xc = ni.mcfun_eval_xc_adapter(xc_code)