LCPQ/quantum_package
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Code Issues Releases Wiki Activity

Set new test value

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This commit is contained in:
TApplencourt 2015-12-15 16:26:47 +01:00
parent 6992c933ae
commit e7b2a9377c
2 changed files with 7 additions and 11 deletions
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2
.travis.yml
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@ -22,8 +22,6 @@ language: python
python: python:
- "2.6" - "2.6"
script: script:
- ./configure --production ./config/gfortran.cfg - ./configure --production ./config/gfortran.cfg
- source ./quantum_package.rc - source ./quantum_package.rc

16
test/bats/qp.bats
View File

@ -22,17 +22,16 @@ cd ${TEST_DIR}
qp_edit -c HBO.ezfio qp_edit -c HBO.ezfio
} }
@test "hartree fock HBO STO-3G" { @test "hartree fock HBO STO-3G" {
run init HBO STO-3G run init HBO STO-3G
ezfio set_file HBO.ezfio ezfio set_file HBO.ezfio
ezfio hartree_fock thresh_scf 1E-2 ezfio hartree_fock thresh_scf 1E-5
qp_run SCF HBO.ezfio qp_run SCF HBO.ezfio
# Check energy # Check energy
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy -98.82519856228865 1E-2 eq $energy -98.8251985622549 1E-5
} }
@test "full ci HBO STO-3G" { @test "full ci HBO STO-3G" {
@ -44,12 +43,11 @@ 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-2 eq $energy -98.9649618899175 1E-2
energy_pt2="$(ezfio get full_ci energy_pt2)" energy_pt2="$(ezfio get full_ci energy_pt2)"
eq $energy_pt2 -98.966227811130594 1E-2 eq $energy_pt2 -98.966228232164 1E-5
} }
@test "cas_sd_selected HBO STO-3G" { @test "cas_sd_selected HBO STO-3G" {
run hartree fock HBO STO-3G run hartree fock HBO STO-3G
ezfio set_file HBO.ezfio ezfio set_file HBO.ezfio
@ -59,7 +57,7 @@ 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-2 eq $energy -98.9646946027433 1E-5
} }
@test "mrcc_cassd HBO STO-3G" { @test "mrcc_cassd HBO STO-3G" {
@ -70,7 +68,7 @@ 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-2 eq $energy -98.9653606184686 1E-5
} }
@test "script conversion HBO.out" { @test "script conversion HBO.out" {
@ -80,5 +78,5 @@ 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-2 eq $energy -100.01858225534 1E-5
} }