Fixing tests

src/kohn_sham_rs/61.rsks.bats

@@ -13,7 +13,7 @@ function run() {
   qp set scf_utils thresh_scf 1.e-10
   qp set dft_keywords exchange_functional $functional
   qp set dft_keywords correlation_functional $functional
-  qp set ao_two_e_erf_ints mu_erf 0.5 
+  qp set hamiltonian mu_erf 0.5 
   qp set becke_numerical_grid grid_type_sgn 1 
   qp_reset --mos $1 
   qp run rs_ks_scf 

src/tc_scf/11.tc_scf.bats

@@ -8,15 +8,15 @@ function run_Ne() {
   rm -rf Ne_tc_scf
   echo Ne > Ne.xyz
   qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords j1b_pen [1.5]
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-128.552134
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -24,22 +24,22 @@ function run_Ne() {
 
 
 @test "Ne" {
- run_Ne 
+ run_Ne
 }
 
 function run_C() {
   rm -rf C_tc_scf
   echo C  > C.xyz
   qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords j1b_pen [1.5]
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-37.691254356408791
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -47,7 +47,7 @@ function run_C() {
 
 
 @test "C" {
- run_C 
+ run_C
 }
 
 
@@ -55,15 +55,15 @@ function run_O() {
   rm -rf O_tc_scf
   echo O  > O.xyz
   qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords j1b_pen [1.5]
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-74.814687229354590
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -71,7 +71,7 @@ function run_O() {
 
 
 @test "O" {
- run_O 
+ run_O
 }
 
 
@@ -79,16 +79,16 @@ function run_O() {
 function run_ch2() {
   rm -rf ch2_tc_scf
   cp ${QP_ROOT}/tests/input/ch2.xyz .
-  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf 
-  qp run scf 
+  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
   qp set tc_keywords j1b_pen '[1.5,10000,10000]'
   qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-38.903247818077737
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -96,6 +96,6 @@ function run_ch2() {
 
 
 @test "ch2" {
- run_ch2 
+ run_ch2
 }