Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

src/basis_correction/51.basis_c.bats

@@ -10,8 +10,8 @@ function run() {
   qp set perturbation do_pt2 False
   qp set determinants n_det_max 8000
   qp set determinants n_states  1
-  qp set davidson threshold_davidson 1.e-10
+  qp set davidson_keywords threshold_davidson 1.e-10
-  qp set davidson n_states_diag 8
+  qp set davidson_keywords n_states_diag 8
   qp run fci 
   energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh

src/casscf_cipsi/50.casscf.bats

@@ -9,8 +9,8 @@ function run_stoch() {
   test_exe casscf || skip
   qp set perturbation do_pt2 True
   qp set determinants n_det_max $3
-  qp set davidson threshold_davidson 1.e-10
+  qp set davidson_keywords threshold_davidson 1.e-10
-  qp set davidson n_states_diag 4
+  qp set davidson_keywords n_states_diag 4
   qp run casscf | tee casscf.out 
   energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh

src/cis/20.cis.bats

@@ -9,7 +9,7 @@ function run() {
   qp set_file $1
   qp edit --check
   qp set determinants n_states  3
-  qp set davidson threshold_davidson 1.e-12
+  qp set davidson_keywords threshold_davidson 1.e-12
   qp set mo_two_e_ints io_mo_two_e_integrals Write
   qp set_frozen_core 
   qp run cis 
@@ -59,7 +59,7 @@ function run() {
 
 @test "ClO" { # 1.65582s 2.06465s
   [[ -n $TRAVIS ]] && skip
-  run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
+  run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
 }
 
 @test "SO" { # 1.9667s 2.91234s
@@ -69,7 +69,7 @@ function run() {
 
 @test "OH" { # 2.201s 2.65573s
   [[ -n $TRAVIS ]] && skip
-  run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
+  run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
 }
 
 @test "H2O2" { # 2.27079s 3.07875s
@@ -109,7 +109,7 @@ function run() {
 
 @test "DHNO" { # 6.42976s 12.9899s
   [[ -n $TRAVIS ]] && skip
-  run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
+  run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
 }
 
 @test "CH4" { # 6.4969s 10.9157s
@@ -129,7 +129,7 @@ function run() {
 
 @test "[Cu(NH3)4]2+" { # 29.7711s  3.45478m
   [[ -n ${TRAVIS} ]] && skip
-  run  cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
+  run  cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
 
 }
 

src/cisd/30.cisd.bats

@@ -8,9 +8,8 @@ function run() {
   test_exe cisd || skip
   qp edit --check
   qp set determinants n_states  2
-  qp set davidson threshold_davidson 1.e-12
+  qp set davidson_keywords threshold_davidson 1.e-12
-  qp set davidson n_states_diag 24
+  qp set davidson_keywords n_states_diag 24
-  qp run cis
   qp run cisd
   energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
   energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
@@ -78,7 +77,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file oh.ezfio
   qp set_frozen_core
-  run -75.6087472926588 -75.5370393736601
+  run -75.6088105201621  -75.5370802925698
 }
 
 @test "CH4" { # 19.821s 1.38648m
@@ -106,7 +105,8 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file dhno.ezfio
   qp set_mo_class --core="[1-7]" --act="[8-64]"
-  run -130.458814562403 -130.356308303681
+  run -130.4659881027444 -130.2692384198501
+#  run -130.458814562403 -130.356308303681
 }
 
 @test "H3COH" { # 24.7248s 1.85043m
@@ -120,7 +120,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file cu_nh3_4_2plus.ezfio
   qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
-  run -1862.98689579931  -1862.6883044626563
+  run -1862.98310702274  -1862.88506319755
 
 }
 
@@ -142,7 +142,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file clo.ezfio
   qp set_frozen_core
-  run -534.5404021326773 -534.3818725793897 
+  run -534.540464615019  -534.381904487587
 }
 
 @test "F2" { # 45.2078s

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

@@ -10,7 +10,7 @@ function run_Ne() {
   qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_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]
   qp set tc_keywords bi_ortho True
@@ -33,7 +33,7 @@ function run_C() {
   qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
   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
@@ -57,7 +57,7 @@ function run_O() {
   qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
   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
@@ -82,7 +82,7 @@ function run_ch2() {
   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