fix size issue

docs/example/single_point/h2o_sampling.py

@@ -6,7 +6,8 @@
 
 # define the molecule
 mol = Molecule(atom='water.xyz', unit='angs',
-               calculator='pyscf', basis='sto-3g', name='water')
+               calculator='pyscf', basis='cc-pvdz', 
+               name='water', redo_scf=True)
 
 # define the wave function
 wf = SlaterJastrow(mol, kinetic='jacobi',
@@ -24,11 +25,11 @@
 # single point
 obs = solver.single_point()
 
-# reconfigure sampler
-solver.sampler.ntherm = 0
-solver.sampler.ndecor = 5
+# # reconfigure sampler
+# solver.sampler.ntherm = 0
+# solver.sampler.ndecor = 5
 
-# compute the sampling traj
-pos = solver.sampler(solver.wf.pdf)
-obs = solver.sampling_traj(pos)
-plot_walkers_traj(obs.local_energy, walkers='mean')
+# # compute the sampling traj
+# pos = solver.sampler(solver.wf.pdf)
+# obs = solver.sampling_traj(pos)
+# plot_walkers_traj(obs.local_energy, walkers='mean')

qmctorch/scf/calculator/pyscf.py

@@ -4,7 +4,7 @@
 from pyscf import gto, scf, dft
 import shutil
 from .calculator_base import CalculatorBase
-
+from ... import log
 
 class CalculatorPySCF(CalculatorBase):
 
@@ -73,37 +73,56 @@ def get_basis_data(self, mol, rhf):
         bas_coeff, bas_exp = [], []
         index_ctr = []
         bas_n, bas_l = [], []
+        bas_zeta = []
         bas_kx, bas_ky, bas_kz = [], [], []
         bas_n = []
         bas_n_ori = self.get_bas_n(mol)
 
         iao = 0
         for ibas in range(mol.nbas):
 
+            # number of zeta function per bas
+            nzeta = mol.bas_nctr(ibas)
+
             # number of contracted gaussian in that bas
-            # nctr = mol.bas_nctr(ibas)
             nctr = mol.bas_nprim(ibas)
 
-            # number of ao from that bas
-            mult = mol.bas_len_cart(ibas)
+            # number of ao from that bas <= ?
+            mult = mol.bas_len_cart(ibas) 
 
             # quantum numbers
             n = bas_n_ori[ibas]
             lval = mol.bas_angular(ibas)
 
-            # get qn per bas
-            bas_n += [n] * nctr * mult
-            bas_l += [lval] * nctr * mult
+            # coeffs and exponents
+            coeffs = mol.bas_ctr_coeff(ibas)
+            exps =  mol.bas_exp(ibas)
+
+            # deal with the multiple zeta
+            if coeffs.shape != (nctr, nzeta):
+                raise ValueError('Contraction coefficients issue')
+
+            if exps.shape != (nctr, nzeta):
+                exps = exps[:,np.newaxis]
+                exps = np.tile(exps,nzeta)
+                nctr *= nzeta
 
             # coeffs/exp
-            bas_coeff += mol.bas_ctr_coeff(
-                ibas).flatten().tolist() * mult
-            bas_exp += mol.bas_exp(ibas).flatten().tolist() * mult
+            bas_coeff += coeffs.flatten().tolist() * mult
+            bas_exp += exps.flatten().tolist() * mult 
+
+
+            # get quantum numbers per bas
+            bas_n += [n] * nctr * mult
+            bas_l += [lval] * nctr * mult 
+
+            #record the zetas per bas 
+            bas_zeta += [nzeta] * nctr * mult 
 
             # number of shell per atoms
             nshells[mol.bas_atom(ibas)] += nctr * mult
 
-            for m in range(mult):
+            for _ in range(mult):
                 index_ctr += [iao] * nctr
                 iao += 1
 
@@ -117,8 +136,8 @@ def get_basis_data(self, mol, rhf):
                 bas_kz += [k] * nctr
 
         bas_norm = []
-        for expnt, lval in zip(bas_exp, bas_l):
-            bas_norm.append(mol.gto_norm(lval, expnt))
+        for expnt, lval, zeta in zip(bas_exp, bas_l, bas_zeta):
+            bas_norm.append(mol.gto_norm(lval, expnt)/zeta)
 
         basis.nshells = nshells
         basis.index_ctr = index_ctr
@@ -175,12 +194,21 @@ def get_atoms_str(self):
     @staticmethod
     def get_bas_n(mol):
 
+        recognized_labels = ['s','p','d']
+
         label2int = {'s': 1, 'p': 2, 'd': 3}
         labels = [l[:3] for l in mol.cart_labels(fmt=False)]
         unique_labels = []
         for l in labels:
             if l not in unique_labels:
                 unique_labels.append(l)
         nlabel = [l[2][1] for l in unique_labels]
+
+        if np.any([nl not in recognized_labels for nl in nlabel]):
+            log.error('QMCTORCH only implement the following orbitals: {0}', recognized_labels)
+            log.error('The following orbitals have been found: {0}', nlabel)
+            log.error('Using the basis set: {0}', mol.basis)
+            raise ValueError('Basis set not supported')
+
         n = [label2int[nl] for nl in nlabel]
         return n