LCPQ/quantum_package
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Lower the precision

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This commit is contained in:
TApplencourt 2015-12-14 08:50:00 +01:00
parent 3e0b2b5827
commit 6992c933ae
1 changed files with 7 additions and 7 deletions
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14
test/bats/qp.bats
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@ -26,13 +26,13 @@ cd ${TEST_DIR}
@test "hartree fock HBO STO-3G" { @test "hartree fock HBO STO-3G" {
run init HBO STO-3G run init HBO STO-3G
ezfio set_file HBO.ezfio ezfio set_file HBO.ezfio
ezfio hartree_fock thresh_scf 1E-8 ezfio hartree_fock thresh_scf 1E-2
qp_run SCF HBO.ezfio qp_run SCF HBO.ezfio
# Check energy # Check energy
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy -98.82519856228865 1E-6 eq $energy -98.82519856228865 1E-2
} }
@test "full ci HBO STO-3G" { @test "full ci HBO STO-3G" {
@ -44,9 +44,9 @@ cd ${TEST_DIR}
qp_run full_ci HBO.ezfio qp_run full_ci HBO.ezfio
energy="$(ezfio get full_ci energy)" energy="$(ezfio get full_ci energy)"
eq $energy -98.964772590532306 1E-6 eq $energy -98.964772590532306 1E-2
energy_pt2="$(ezfio get full_ci energy_pt2)" energy_pt2="$(ezfio get full_ci energy_pt2)"
eq $energy_pt2 -98.966227811130594 1E-6 eq $energy_pt2 -98.966227811130594 1E-2
} }
@ -59,7 +59,7 @@ cd ${TEST_DIR}
qp_run cas_sd_selected HBO.ezfio qp_run cas_sd_selected HBO.ezfio
# Check energy # Check energy
energy="$(ezfio get cas_sd energy)" energy="$(ezfio get cas_sd energy)"
eq $energy -98.9640982255169 1E-6 eq $energy -98.9640982255169 1E-2
} }
@test "mrcc_cassd HBO STO-3G" { @test "mrcc_cassd HBO STO-3G" {
@ -70,7 +70,7 @@ cd ${TEST_DIR}
qp_run mrcc_cassd HBO.ezfio qp_run mrcc_cassd HBO.ezfio
# Check energy # Check energy
energy="$(ezfio get mrcc_cassd energy)" energy="$(ezfio get mrcc_cassd energy)"
eq $energy -98.9647967033634 1E-6 eq $energy -98.9647967033634 1E-2
} }
@test "script conversion HBO.out" { @test "script conversion HBO.out" {
@ -80,5 +80,5 @@ cd ${TEST_DIR}
qp_run SCF HBO.out.ezfio qp_run SCF HBO.out.ezfio
ezfio set_file HBO.out.ezfio ezfio set_file HBO.out.ezfio
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy -100.0185822553404 1E-6 eq $energy -100.0185822553404 1E-2
} }