mirror of
https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
28 lines
668 B
Bash
28 lines
668 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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#=== Convert
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@test "gamess convert HBO.out" {
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cp ${QP_ROOT}/tests/input/HBO.out .
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qp_convert_output_to_ezfio HBO.out
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qp_edit -c HBO.out.ezfio
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ezfio set_file HBO.out.ezfio
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qp_run SCF HBO.out.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -100.0185822590964 1.e-10
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}
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@test "g09 convert H2O.log" {
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cp ${QP_ROOT}/tests/input/h2o.log .
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qp_convert_output_to_ezfio h2o.log
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qp_edit -c h2o.log.ezfio
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ezfio set_file h2o.log.ezfio
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qp_run SCF h2o.log.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -76.0270218704265 1E-10
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}
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