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Adding CIS, CISD and other options for GAS-ACI calculations #355

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Adding CIS, CISD and other options for GAS-ACI calculations #355

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30ed0db
added gasci stuff
huangm29 Jun 2, 2023
b3a773a
major implementations
huangm29 Jun 2, 2023
edc1f0b
revoke the changings in tdci
huangm29 Jun 2, 2023
8487ce9
adding a test cas with gas-cis
huangm29 Jun 2, 2023
fb8121f
fixing a bug that generates wrong number of GAS
huangm29 Jun 12, 2023
f11c8d5
Merge remote-tracking branch 'upstream/master' into HEAD
huangm29 Jun 15, 2023
6ead8b3
adding comments to the code
huangm29 Jun 22, 2023
fdee8e4
fixing a bug
huangm29 Jun 23, 2023
08ffec9
minor corrections
huangm29 Jun 23, 2023
a5d6f19
bug fixing for gasaci-4
huangm29 Jun 23, 2023
9f802c4
adding a method which uses a small full gas as an initial guess
huangm29 Jun 29, 2023
3781fa4
Merge remote-tracking branch 'origin/master' into HEAD
huangm29 Oct 25, 2023
d742c22
modify gasaci-2 to make sure it is no longer bugged
huangm29 Oct 25, 2023
105760a
modify tests.yaml to re-enable gasaci-2
huangm29 Oct 25, 2023
d14201b
modify gasaci-2 to test GAS_CISD option
huangm29 Oct 25, 2023
462225d
Merge branch 'main' of https://github.com/evangelistalab/forte into a…
huangm29 Nov 17, 2023
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4 changes: 3 additions & 1 deletion forte/register_forte_options.py
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Expand Up @@ -78,9 +78,11 @@ def register_driver_options(options):
options.add_double("MS", None, "Projection of spin onto the z axis")

options.add_str(
"ACTIVE_REF_TYPE", "CAS", ["HF", "CAS", "GAS", "GAS_SINGLE", "CIS", "CID", "CISD", "DOCI"],
"ACTIVE_REF_TYPE", "CAS", ["HF", "CAS", "GAS", "GAS_SINGLE", "CIS", "CID", "CISD", "DOCI","GAS_CIS", "GAS_CISD", "GAS_CID"],
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Why do we need "GAS_CIS", "GAS_CISD", "GAS_CID" when we already have "CIS", "CID", "CISD"? Can't the user just use these last ones and the code automatically understands if one is using GAS or not? Unless these are supposed to be both valid for GAS (e.g. "CIS" and "GAS_CIS" are both valid and give different results in a GAS computation) then this is potentially a confusing redundancy. Also, I would suggest using "GAS_SINGLE_DET" instead of "GAS_SINGLE".

"Initial guess for active space wave functions"
)

options.add_int("GAS_REF_COUNT", 6, "The number of GAS used to build the active space reference (can be used for initial guess for ACI)")

options.add_bool("WRITE_RDM", False, "Save RDMs to ref_rdms.json for external computations")

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23 changes: 11 additions & 12 deletions forte/sci/aci.cc
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Expand Up @@ -78,7 +78,10 @@ void AdaptiveCI::startup() {

gas_iteration_ = false;
if (options_->get_str("ACTIVE_REF_TYPE") == "GAS_SINGLE" or
options_->get_str("ACTIVE_REF_TYPE") == "GAS") {
options_->get_str("ACTIVE_REF_TYPE") == "GAS" or
options_->get_str("ACTIVE_REF_TYPE") == "GAS_CIS" or
options_->get_str("ACTIVE_REF_TYPE") == "GAS_CISD" or
options_->get_str("ACTIVE_REF_TYPE") == "GAS_CID") {
gas_iteration_ = true;
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This connects to the point above. The use of GAS should be triggered by the user passing a GAS space, not by choosing an additional keyword.

}

Expand Down Expand Up @@ -569,19 +572,15 @@ void AdaptiveCI::pre_iter_preparation() {
gas_single_criterion_ = ref.gas_single_criterion();
gas_double_criterion_ = ref.gas_double_criterion();
gas_electrons_ = ref.gas_electrons();
rel_gas_mos.clear();
for (size_t gas_count = 0; gas_count < 6; gas_count++) {
std::string space = "GAS" + std::to_string(gas_count + 1);
std::vector<size_t> relative_mo;
auto gas_mo = mo_space_info_->absolute_mo(space);
for (size_t i = 0, imax = gas_mo.size(); i < imax; ++i) {
relative_mo.push_back(re_ab_mo[gas_mo[i]]);
}
if (!relative_mo.empty()) {
gas_num_ = gas_num_ + 1;
}

relative_gas_mo_.push_back(relative_mo);
auto abs_mos = mo_space_info_->absolute_mo(space);
if (abs_mos.size() == 0)
continue;
rel_gas_mos.push_back(mo_space_info_->pos_in_space(space, "ACTIVE"));
}
gas_num_ = rel_gas_mos.size();
}
if ((options_->get_bool("SCI_CORE_EX")) and (root_ > 0)) {

Expand Down Expand Up @@ -950,7 +949,7 @@ void AdaptiveCI::print_gas_wfn(DeterminantHashVec& space, std::shared_ptr<psi::M
std::vector<int> occ_b;
std::vector<int> vir_a;
std::vector<int> vir_b;
for (const auto& p : relative_gas_mo_[gas_count]) {
for (const auto& p : rel_gas_mos[gas_count]) {
if (det.get_alfa_bit(p)) {
occ_a.push_back(p);
} else {
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2 changes: 1 addition & 1 deletion forte/sci/aci.h
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Expand Up @@ -360,7 +360,7 @@ class AdaptiveCI : public SelectedCIMethod {
std::vector<std::vector<int>> gas_electrons_;

/// Relative mo in the entire active space for each GAS;
std::vector<std::vector<size_t>> relative_gas_mo_;
std::vector<std::vector<size_t>> rel_gas_mos;
};

} // namespace forte
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395 changes: 246 additions & 149 deletions forte/sci/gasaci_build_F.cc
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