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https://github.com/LCPQ/quantum_package
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irpf90 v1.7.3
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@ -36,4 +36,4 @@ python:
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script:
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- ./configure --install all --config ./config/travis.cfg
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- source ./quantum_package.rc ; ninja -j 1 -v
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- source ./quantum_package.rc ; qp_test -a
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- source ./quantum_package.rc ; qp_test -a -v
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2
configure
vendored
2
configure
vendored
@ -148,7 +148,7 @@ for PACKAGE in ${PACKAGES} ; do
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elif [[ ${PACKAGE} = irpf90 ]] ; then
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download \
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"https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz" \
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"https://gitlab.com/scemama/irpf90/-/archive/v1.7.3/irpf90-v1.7.3.tar.gz" \
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"${QP_ROOT}"/external/irpf90.tar.gz
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(
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cd "${QP_ROOT}"/external
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@ -33,7 +33,7 @@ function run() {
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}
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@test "H2O" {
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run h2o.ezfio -76.02702187043107 -75.68543937698746 -75.61967438667698
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run h2o.ezfio -76.02702187043107 -75.6854407466997 -75.61967556334928
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}
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@test "[Cu(NH3)4]2+" {
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@ -49,7 +49,7 @@ function run() {
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}
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@test "DHNO" {
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run dhno.ezfio -130.4472288288198 -130.3571812907640 -130.2196267726907
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run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
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}
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@test "H3COH" {
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@ -14,9 +14,9 @@ subroutine run
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call H_apply_cis
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print *, 'N_det = ', N_det
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print *, 'Energies of the states:'
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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print *, i, CI_energy(i)
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enddo
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call ezfio_set_cis_energy(CI_energy)
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psi_coef = ci_eigenvectors
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@ -15,8 +15,8 @@ subroutine run
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call H_apply_cisd
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print *, 'N_det = ', N_det
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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print *, 'energy = ',CI_energy(i), &
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'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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enddo
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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@ -8,7 +8,7 @@ function run() {
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test_exe scf || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set scf_utils thresh_scf 1.e-10
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ezfio set scf_utils thresh_scf 1.e-12
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qp_run scf $1
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qp_set_frozen_core $1
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energy="$(ezfio get hartree_fock energy)"
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@ -26,6 +26,8 @@ function run() {
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}
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@test "[Cu(NH3)4]2+" {
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ezfio set_file cu_nh3_4_2plus.ezfio
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ezfio set scf_utils thresh_scf 1.e-10
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run cu_nh3_4_2plus.ezfio -1862.97590388214
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}
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