quantum_package/tests/bats/qp.bats

#!/usr/bin/env bats

# floating point number comparison
# Compare two numbers ($1, $2) with a given precision ($3)
# If the numbers are not equal, the exit code is 1 else it is 0
# So we strip the "-", is the abs value of the poor
function eq() {
    declare -a diff
    diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
    if [[ "${diff[0]}" == "0" ]]
    then
       return 0
    else
       echo "Test      : " ${BATS_TEST_DESCRIPTION}
       echo "Error     : " ${diff[1]}
       echo "Reference : " ${diff[3]}
       echo "Computed  : " ${diff[2]}
       exit 127
    fi
}

#: "${QP_ROOT?Please source your quantum_package.rc}"

source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
TEST_DIR=${QP_ROOT}/test/work/

mkdir -p "${TEST_DIR}"

cd "${TEST_DIR}" || exit 1

function debug() {
  echo $@
  $@
}

function run_init() {
  cp "${QP_ROOT}/test/input/$1" .
  qp_create_ezfio_from_xyz $1 -o $3 $2 
  qp_edit -c $3
}

function test_exe() {
  EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
  EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
  if [[ -x "$EXE" ]]
  then
    return 0
  else
    return 127
  fi
}



function run_HF() {
  thresh=1.e-8
  test_exe SCF || skip
  ezfio set_file $1
  ezfio set hartree_fock thresh_scf 1.e-10
  qp_run SCF $1
  energy="$(ezfio get hartree_fock energy)"
  eq $energy $2 $thresh
}

function run_FCI() {
  thresh=1.e-5
  test_exe full_ci || skip
  ezfio set_file $1
  ezfio set perturbation do_pt2_end True
  ezfio set determinants n_det_max $2
  ezfio set determinants threshold_davidson 1.e-10

  qp_run full_ci $1
  energy="$(ezfio get full_ci energy)"
  eq $energy $3 $thresh
  energy_pt2="$(ezfio get full_ci energy_pt2)"
  eq $energy_pt2 $4 $thresh
}

# ================== TESTS =======================

@test "init HBO STO-3G" {
  run_init HBO.xyz "-b STO-3G" hbo.ezfio
}

@test "SCF HBO STO-3G" {
  run_HF  hbo.ezfio  -98.8251985678084 
}





@test "init H2O cc-pVDZ" {
  run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
}

@test "SCF H2O cc-pVDZ" {
  run_HF  h2o.ezfio  -76.0273597128267 
}

@test "FCI H2O cc-pVDZ" {
  run_FCI h2o.ezfio 2000  -76.2340571014912  -76.2472677390010
}

@test "CAS_SD H2O cc-pVDZ" {
  test_exe cas_sd_selected || skip
  INPUT=h2o.ezfio
  ezfio set_file $INPUT
  ezfio set perturbation do_pt2_end False
  ezfio set determinants n_det_max 1000
  qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
  qp_run cas_sd_selected $INPUT 
  energy="$(ezfio get cas_sd energy)"
  eq $energy -76.221690798159  1.E-6
}

@test "MRCC H2O cc-pVDZ" {
  test_exe mrcc_cassd || skip
  INPUT=h2o.ezfio
  ezfio set_file $INPUT
  ezfio set determinants threshold_generators 1.
  ezfio set determinants threshold_selectors  1.
  ezfio set determinants read_wf True
  qp_run mrcc_cassd $INPUT 
  energy="$(ezfio get mrcc_cassd energy)"
  eq $energy -76.23072397513540 1.E-3
}





@test "init H2O VDZ pseudo" {
  run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio
}

@test "SCF H2O VDZ pseudo" {
  run_HF  h2o_pseudo.ezfio  -16.94878419417625
}

@test "FCI H2O VDZ pseudo" {
  run_FCI h2o_pseudo.ezfio 2000    -17.1593408979096  -17.1699581040506
}





@test "gamess convert HBO.out" {
  cp ${QP_ROOT}/test/input/HBO.out .
  qp_convert_output_to_ezfio.py HBO.out
  ezfio set_file HBO.out.ezfio
  qp_run SCF HBO.out.ezfio
  # Check energy
  energy="$(ezfio get hartree_fock energy)"
  eq $energy -100.0185822590964 1.e-10
}

@test "g09 convert H2O.log" {
  cp ${QP_ROOT}/test/input/h2o.log .
  qp_convert_output_to_ezfio.py h2o.log
  ezfio set_file h2o.log.ezfio
  qp_run SCF h2o.log.ezfio
  # Check energy
  energy="$(ezfio get hartree_fock energy)"
  eq $energy -76.0270218704265 1E-10
}




# TODO N_int = 1,2,3,4,5
# TODO mod(64) MOs
# TODO All G2 SCF energies
# TODO Long and short tests
# TODO MP2
# TODO CISD_selected