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

2023-10-18 09:08:57 +02:00 · 2023-10-18 09:08:57 +02:00 · 7369b1488b
parent 14d5268d1b 50800f41c3
commit 7369b1488b
6 changed files with 48 additions and 48 deletions
--- a/src/basis_correction/51.basis_c.bats
+++ b/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 n_states_diag 8
+  qp set davidson_keywords threshold_davidson 1.e-10
+  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
--- a/src/casscf_cipsi/50.casscf.bats
+++ b/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 $3
-  qp set davidson threshold_davidson 1.e-10
-  qp set davidson n_states_diag 4
+  qp set davidson_keywords threshold_davidson 1.e-10
+  qp set davidson_keywords n_states_diag 4
  qp run casscf | tee casscf.out 
  energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
  eq $energy1 $1 $thresh
--- a/src/cis/20.cis.bats
+++ b/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

 }

--- a/src/cisd/30.cisd.bats
+++ b/src/cisd/30.cisd.bats
@ -8,10 +8,9 @@ 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 n_states_diag 24
-  qp run cis
-  qp run cisd 
+  qp set davidson_keywords threshold_davidson 1.e-12
+  qp set davidson_keywords n_states_diag 24
+  qp run cisd
  energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
  energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
  eq $energy1 $1 $thresh
@ -19,7 +18,7 @@ function run() {
 }


-@test "B-B" { # 
+@test "B-B" { #
  qp set_file b2_stretched.ezfio
  qp set_frozen_core
  run  -49.120607088648597 -49.055152453388231
@ -34,7 +33,7 @@ function run() {
@test "HBO" { # 4.42968s  19.6099s
  qp set_file hbo.ezfio
  qp set_frozen_core
-  run -100.2019254455993 -99.79484127741013 
+  run -100.2019254455993 -99.79484127741013
 }

@test "HCO" { # 6.6077s 28.6801s
@ -46,7 +45,7 @@ function run() {
@test "H2O" { # 7.0651s 30.6642s
  qp set_file h2o.ezfio
  qp set_frozen_core
-  run -76.22975602077072 -75.80609108747208 
+  run -76.22975602077072 -75.80609108747208
 }


@ -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
@ -105,8 +104,9 @@ function run() {
@test "DHNO" { # 24.7077s 1.46487m
  [[ -n $TRAVIS ]] && skip
  qp set_file dhno.ezfio
-  qp set_mo_class --core="[1-7]" --act="[8-64]" 
-  run -130.458814562403 -130.356308303681
+  qp set_mo_class --core="[1-7]" --act="[8-64]"
+  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

 }

@ -135,14 +135,14 @@ function run() {
  [[ -n $TRAVIS ]] && skip
  qp set_file c2h2.ezfio
  qp set_mo_class --act="[1-30]" --del="[31-36]"
-  run -12.3566731164213 -11.9495394759914 
+  run -12.3566731164213 -11.9495394759914
 }

@test "ClO" { # 37.6949s
  [[ -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
@ -155,7 +155,7 @@ function run() {
@test "SO2" { # 47.6922s
  [[ -n $TRAVIS ]] && skip
  qp set_file so2.ezfio
-  qp set_mo_class --core="[1-8]" --act="[9-87]" 
+  qp set_mo_class --core="[1-8]" --act="[9-87]"
  run -41.5746738710350 -41.3800467740750
 }

@ -177,7 +177,7 @@ function run() {
  [[ -n $TRAVIS ]] && skip
  qp set_file n2.ezfio
  qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
-  run -109.275693633982 -108.757794570948 
+  run -109.275693633982 -108.757794570948
 }

@test "HCN" { # 133.8696s
--- a/src/kohn_sham_rs/61.rsks.bats
+++ b/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 
--- a/src/tc_scf/11.tc_scf.bats
+++ b/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
 }