Testing DFT ground- and excited-state energies only now.

QA/tests/dft_semidirect/dft_semidirect.nw

@@ -14,73 +14,35 @@ geometry units bohr
   H     0.00000000     0.00000000     0.0000000
 end
 
-basis spherical
+basis "ao basis" spherical
   * library aug-cc-pvqz
 end
 
+tddft
+  nroots 4
+end
+
 dft
   xc b3lyp
   convergence energy 1e-8 density 1e-7 gradient 1e-7
+  vectors input atomic
   direct
 end
 
-driver
-  tight
-end
-
-tddft
-  nroots 4
-end
-
-task dft optimize
-task dft frequencies
 task tddft energy
 
-# reset all settings and test new method of semidirect input
-
-set int:txs:limxmem 30000000
-
-geometry units bohr
-  symmetry c2v
-  F     0.00000000     0.00000000     1.7328795
-  H     0.00000000     0.00000000     0.0000000
-end
-
-basis spherical
-  * library aug-cc-pvqz
-end
+# test new method of semidirect input
 
 dft
   xc b3lyp
   convergence energy 1e-8 density 1e-7 gradient 1e-7
+  vectors input atomic
   semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk
 end
 
-driver
-  tight
-end
-
-tddft
-  nroots 4
-end
-
-task dft optimize
-task dft frequencies
 task tddft energy
 
-# reset all settings and test old method of semidirect input
-
-set int:txs:limxmem 30000000
-
-geometry units bohr
-  symmetry c2v
-  F     0.00000000     0.00000000     1.7328795
-  H     0.00000000     0.00000000     0.0000000
-end
-
-basis spherical
-  * library aug-cc-pvqz
-end
+# test old method of semidirect input
 
 scf
   semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk
@@ -89,17 +51,8 @@ end
 dft
   xc b3lyp
   convergence energy 1e-8 density 1e-7 gradient 1e-7
+  vectors input atomic
 end
 
-driver
-  tight
-end
-
-tddft
-  nroots 4
-end
-
-task dft optimize
-task dft frequencies
 task tddft energy