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Added tests for CIS and CISD
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src/cis/30.cis.bats
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38
src/cis/30.cis.bats
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_CIS() {
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thresh=5.e-9
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test_exe cis || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set determinants n_states 3
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ezfio set davidson threshold_davidson 1.e-10
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qp_run cis $1
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energy1="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
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energy3="$(ezfio get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
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eq $energy1 $2 $thresh
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eq $energy2 $3 $thresh
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eq $energy3 $4 $thresh
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}
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#=== H2O
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@test "qp_set_mo_class H2O cc-pVDZ" {
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qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
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}
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@test "CIS H2O cc-pVDZ" {
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run_CIS h2o.ezfio -76.0270218693035 -75.6812512934229 -75.6174524564961
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}
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@test "CIS H2O VDZ pseudo" {
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qp_set_frozen_core h2o_pseudo.ezfio
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run_CIS h2o_pseudo.ezfio -16.9483703905542 -16.5790993717898 -16.5074569116264
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}
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@ -1,6 +1,8 @@
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[energy]
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type: double precision
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doc: Variational CIS energy
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doc: Variational |CIS| energy
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interface: ezfio
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size: (determinants.n_states)
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@ -18,6 +18,7 @@ subroutine run
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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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enddo
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call ezfio_set_cis_energy(CI_energy)
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction
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36
src/cisd/30.cisd.bats
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36
src/cisd/30.cisd.bats
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_CISD() {
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thresh=5.e-9
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test_exe cisd || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set determinants n_states 2
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ezfio set davidson threshold_davidson 1.e-10
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qp_run cisd $1
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energy1="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
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eq $energy1 $2 $thresh
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eq $energy2 $3 $thresh
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}
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#=== H2O
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@test "qp_set_mo_class H2O cc-pVDZ" {
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qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
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}
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@test "CISD H2O cc-pVDZ" {
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run_CISD h2o.ezfio -76.1220030371248 -75.7704139046496
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}
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@test "CISD H2O VDZ pseudo" {
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qp_set_frozen_core h2o_pseudo.ezfio
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run_CISD h2o_pseudo.ezfio -17.1526088241466 -16.6975854682481
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}
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@ -1,6 +1,7 @@
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[energy]
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type: double precision
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doc: Variational CISD energy
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doc: Variational |CISD| energy
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interface: ezfio
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size: (determinants.n_states)
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@ -21,5 +21,6 @@ subroutine run
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(1.d-12)
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call ezfio_set_cisd_energy(CI_energy)
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end
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