diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats index 90b82142..29d43c3b 100644 --- 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 diff --git a/src/tc_scf/11.tc_scf.bats b/src/tc_scf/11.tc_scf.bats index 91b52540..b81c2f4b 100644 --- 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 }