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fix casscf-1 c1 #372

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fix casscf-1 c1 #372

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8a6ab9b
fix casscf-1 c1
lcyyork Dec 14, 2023
0797695
update casscf-1
lcyyork Dec 14, 2023
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7 changes: 7 additions & 0 deletions forte/casscf/casscf_orb_grad.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -870,6 +870,13 @@ void CASSCF_ORB_GRAD::compute_orbital_grad() {
A_["ru"] = Fc_["rt"] * D1_["tu"];
A_["ru"] += V_["rtvw"] * D2_["tuvw"];

for (const auto& block : A_.block_labels()) {
A_.block(block).iterate([&](const std::vector<size_t>&, double& value) {
if (std::fabs(value) < 1.0e-12)
value = 0.0;
});
}

// build orbital gradients
g_["pq"] = 2.0 * A_["pq"];
g_["pq"] -= 2.0 * A_["qp"];
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11 changes: 1 addition & 10 deletions forte/casscf/mcscf_2step.cc
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Expand Up @@ -261,11 +261,6 @@ double MCSCF_2STEP::compute_energy() {

std::vector<CASSCF_HISTORY> history;

// std::string title = " Energy CI ( Delta E )"
// " Energy Opt. ( Delta E )"
// " E_OPT - E_CI Orbital RMS Micro";
// psi::outfile->Printf("\n %s", title.c_str());

print_h2("MCSCF Iterations");
std::string dash1 = std::string(30, '-');
std::string dash2 = std::string(88, '-');
Expand Down Expand Up @@ -312,13 +307,9 @@ double MCSCF_2STEP::compute_energy() {
title += " DIIS";
psi::outfile->Printf("\n %s", title.c_str());
}
psi::outfile->Printf("\n %4d %20.12f %11.4e%20.12f %11.4e %10.4e %4d/%c", macro + 1,
psi::outfile->Printf("\n %4d %20.12f %11.4e%20.12f %11.4e %10.4e %4d/%c", macro,
e_c, de_c, e_o, de_o, g_rms, n_micro, o_conv);

// psi::outfile->Printf("\n %18.12f (%11.4e) %18.12f (%11.4e) %12.4e %12.4e
// %4d/%c",
// e_c, de_c, e_o, de_o, de, g_rms, n_micro, o_conv);

// test convergence
if (macro == 1 and lbfgs.converged() and std::fabs(de) < e_conv_) {
psi::outfile->Printf("\n\n Initial orbitals are already converged!");
Expand Down
26 changes: 13 additions & 13 deletions tests/methods/casscf-1/input.dat
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Expand Up @@ -10,37 +10,37 @@ molecule {
Be 0.000000000000 0.000000000000 0.000000000000
H 0.000000000000 1.390000000000 2.500000000000
H 0.000000000000 -1.390000000000 2.500000000000
#symmetry c1
symmetry c1
units bohr
no_reorient
}

set globals {
scf_type out_of_core
scf_type pk
mcscf_e_convergence 8
mcscf_r_convergence 6
basis 3-21g
restricted_docc [2,0,0,0]
active [1,0,0,1]
restricted_docc [2]
active [2]
# restricted_docc [2,0,0,0]
# active [1,0,0,1]
maxiter 20
reference rhf
mcscf_type conv
diag_method rsp
}
refscf = energy('casscf')

set scf_type direct
ecas_psi4 = energy('casscf')
compare_values(refcasscf, ecas_psi4, 6, "PSI4 CASSCF ENERGY")

set forte{
job_type mcscf_two_step
active_space_solver fci
casscf_g_convergence 1e-6
casscf_e_convergence 1e-8
restricted_docc [2,0,0,0]
active [1,0,0,1]
int_type conventional
restricted_docc [2]
active [2]
# restricted_docc [2,0,0,0]
# active [1,0,0,1]
}
e_casscf = energy('forte')

compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY")

compare_values(refcasscf, e_casscf, 6, "FORTE CASSCF ENERGY")
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