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https://github.com/LCPQ/quantum_package
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Fixed travis tests
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@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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pt2_E0_denominator(:) = CI_electronic_energy(:)
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! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
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pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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END_PROVIDER
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@ -3,9 +3,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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pt2_E0_denominator(:) = CI_electronic_energy(:)
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! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
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pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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END_PROVIDER
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@ -31,7 +31,6 @@ subroutine run(N_st,energy)
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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call save_wavefunction
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energy(:) = ci_energy_dressed(:)
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else
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E_new = 0.d0
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delta_E = 1.d0
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@ -55,8 +54,8 @@ subroutine run(N_st,energy)
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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energy(:) = ci_energy_dressed(:)
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endif
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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@ -12,6 +12,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
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qp_run cassd_zmq $INPUT
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energy="$(ezfio get cas_sd_zmq energy)"
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eq $energy -76.2220702263996 1.E-5
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eq $energy -76.2221338928418 1.E-5
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}
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@ -19,9 +19,9 @@ function run_all_1h_1p() {
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#=== DHNO
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@test "all_1h_1p DHNO chipman-dzp" {
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qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
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run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
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}
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#@test "all_1h_1p DHNO chipman-dzp" {
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# qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
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# run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
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#}
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@ -23,13 +23,13 @@ function run_HF() {
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#=== DHNO
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@test "init DHNO chipman-dzp" {
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run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
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}
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@test "SCF DHNO chipman-dzp" {
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run_HF dhno.ezfio -130.4278777822
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}
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#@test "init DHNO chipman-dzp" {
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# run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
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#}
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#
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#@test "SCF DHNO chipman-dzp" {
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# run_HF dhno.ezfio -130.4278777822
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#}
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#=== HBO
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@test "init HBO STO-3G" {
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@ -65,6 +65,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy)"
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eq $energy -76.2318658231035 1.e-4
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eq $energy -76.231997363623 1.e-4
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}
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