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https://github.com/LCPQ/quantum_package
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changed lambda mrcc
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@ -22,12 +22,12 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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i_pert_count += 1
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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lambda_mrcc(k,i) = 0.d0
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endif
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endif
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double precision, parameter :: x = 2.d0
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! double precision, parameter :: x = 2.d0
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if (lambda_mrcc(k,i) > x) then
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! if (lambda_mrcc(k,i) > x) then
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lambda_mrcc(k,i) = x
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! lambda_mrcc(k,i) = x
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else if (lambda_mrcc(k,i) < -x) then
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! else if (lambda_mrcc(k,i) < -x) then
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lambda_mrcc(k,i) = -x
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! lambda_mrcc(k,i) = -x
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endif
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! endif
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enddo
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enddo
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enddo
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enddo
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@ -53,7 +53,7 @@ function test_exe() {
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}
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}
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function run_HF() {
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function run_HF() {
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thresh=1.e-8
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thresh=1.e-7
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test_exe SCF || skip
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test_exe SCF || skip
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ezfio set_file $1
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ezfio set_file $1
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ezfio set hartree_fock thresh_scf 1.e-10
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ezfio set hartree_fock thresh_scf 1.e-10
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@ -155,7 +155,7 @@ function run_all_1h_1p() {
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ezfio set determinants read_wf True
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ezfio set determinants read_wf True
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qp_run mrcc_cassd $INPUT
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qp_run mrcc_cassd $INPUT
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energy="$(ezfio get mrcc_cassd energy)"
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energy="$(ezfio get mrcc_cassd energy)"
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eq $energy -76.2289109271715 1.E-3
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eq $energy -76.2288641014933E+02 1.e-4
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}
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}
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@ -166,7 +166,7 @@ function run_all_1h_1p() {
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}
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}
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@test "SCF H2O VDZ pseudo" {
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@test "SCF H2O VDZ pseudo" {
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run_HF h2o_pseudo.ezfio -0.169483703904991E+02
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run_HF h2o_pseudo.ezfio -16.9483705
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}
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}
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@test "FCI H2O VDZ pseudo" {
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@test "FCI H2O VDZ pseudo" {
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