fixed bug with occs when nbasis!=nfn_indep

theochem · Nov 19, 2018 · b47b497 · b47b497
1 parent 64e661d
commit b47b497
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Showing 2 changed files with 9 additions and 3 deletions.
diff --git a/iodata/gaussian.py b/iodata/gaussian.py
@@ -448,7 +448,7 @@ def load_dm(label):
     result['orb_alpha_coeffs'] = np.copy(
         fchk['Alpha MO coefficients'].reshape(nbasis_indep, nbasis).T)
     result['orb_alpha_energies'] = np.copy(fchk['Alpha Orbital Energies'])
-    aoccs = np.zeros(nbasis)
+    aoccs = np.zeros(nbasis_indep)
     aoccs[:nalpha] = 1.0
     result['orb_alpha_occs'] = aoccs
     if 'Beta Orbital Energies' in fchk:
@@ -457,7 +457,7 @@ def load_dm(label):
         result['orb_beta_coeffs'] = np.copy(
             fchk['Beta MO coefficients'].reshape(nbasis_indep, nbasis).T)
         result['orb_beta_energies'] = np.copy(fchk['Beta Orbital Energies'])
-        boccs = np.zeros(nbasis)
+        boccs = np.zeros(nbasis_indep)
         boccs[:nbeta] = 1.0
         result['orb_beta_occs'] = boccs
 
@@ -466,7 +466,7 @@ def load_dm(label):
         result['orb_beta'] = (nbasis, nbasis_indep)
         result['orb_beta_coeffs'] = fchk['Alpha MO coefficients'].reshape(nbasis_indep, nbasis).T
         result['orb_beta_energies'] = fchk['Alpha Orbital Energies']
-        boccs = np.zeros(nbasis)
+        boccs = np.zeros(nbasis_indep)
         boccs[:nbeta] = 1.0
         result['orb_beta_occs'] = boccs
 

diff --git a/iodata/test/test_gaussian.py b/iodata/test/test_gaussian.py
@@ -244,6 +244,10 @@ def test_load_fchk_lih_321g_hf():
     assert abs(orb_beta_occs.sum() - 1) == 0.0
     assert orb_beta_occs.min() == 0.0
     assert orb_beta_occs.max() == 1.0
+
+    assert orb_alpha_occs.shape[0] == orb_alpha_coeffs.shape[0]
+    assert orb_beta_occs.shape[0] == orb_beta_coeffs.shape[0]
+
     energy = fields['energy']
     assert energy == -7.687331212191968E+00
 
@@ -271,6 +275,8 @@ def test_load_fchk_ch3_rohf_g03():
     orb_alpha_occs = fields['orb_alpha_occs']
     orb_beta_coeffs = fields['orb_beta_coeffs']
     orb_beta_occs = fields['orb_beta_occs']
+    assert orb_alpha_occs.shape[0] == orb_alpha_coeffs.shape[0]
+    assert orb_beta_occs.shape[0] == orb_beta_coeffs.shape[0]
     assert orb_alpha_occs.sum() == 5
     orb_beta = fields['orb_beta']
     assert orb_beta_occs.sum() == 4