FCI and GENCI initial core guess determinants for Davidson-Liu solver #377
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specific state core guess for fci module
tests for core guess
added docs
huangm29
reviewed
Jan 30, 2024
| guess_dets.push_back(det); | ||
| } | ||
| } else { | ||
| guess_dets.push_back(det); |
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Let us change push_back to emplace_back here, though the speed does not matter at this place. I can barely find a place where emplace_back is worse than push_back
huangm29
reviewed
Jan 30, 2024
docs/source/options.rst
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| @@ -1863,6 +1863,14 @@ Type: int | |||
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| Default value: 10 | |||
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| **CORE_GUESS** | |||
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I think we need a better name for this. Core_guess does not make sense to me. Making it longer and clearer what it means.
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Please ensure your "User Notes" and "Checklist" correspond to your changes. See other PR for examples. |
huangm29
reviewed
Jan 30, 2024
| } else { | ||
| repr += "_" + std::to_string(0); | ||
| } | ||
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repr += "" + std::to_string(core_guess ? 1 : 0);
huangm29
requested changes
Jan 30, 2024
huangm29
approved these changes
Jan 31, 2024
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Description
PR incorporates the feature to run a FCI (or GENCI) calculation(s) with core-excited determinants as the initial guess space for the Davidson-Liu solver. Core-excited determinants include determinant strings with single- and none-occupation on the first position.
User Notes
Added default boolean parameter (
bool core_guess) toStateInfoclass.Added protected boolean member variable (
core_guess_) toActiveSpaceMethodclass.ActiveSpaceSolverassigns values ofDL_CORE_INITIAL_GUESStoStateInfoobject,StateInfomaps this value toActiveSpaceMethod, which passes value to GENCI or FCI solver.Feature is implemented for
GENCIandFCIsolvers only.Included two test cases,
fci-core-1andfci-core-2, for the implemented feature.Added default boolean parameter (
bool core_guess) tofind_initial_guess_detmember function of Forte.This feature prints the value(s) of
DL_CORE_INITIAL_GUESSin an appropriate place ("Initial Guess") of the output.dat file. To avoid cluttering the parameter list of this function consider creating an instance ofActiveSpaceMethodinsparce_ci_initial_guess.cc.Checklist
output.reffile