From 53219bc1f052d59a8e1a47763a8fef0a5c0a670c Mon Sep 17 00:00:00 2001 From: "Robert J. Harrison" Date: Wed, 27 Dec 2023 17:20:01 +0000 Subject: [PATCH] added input option to control HFexchange algorithm --- src/madness/chem/CalculationParameters.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/madness/chem/CalculationParameters.h b/src/madness/chem/CalculationParameters.h index 4f83cfcc1c0..0bd1b23895f 100644 --- a/src/madness/chem/CalculationParameters.h +++ b/src/madness/chem/CalculationParameters.h @@ -64,6 +64,7 @@ struct CalculationParameters : public QCCalculationParametersBase { initialize("prefix","mad","prefixes your output/restart/json/plot/etc files"); initialize("charge",0.0,"total molecular charge"); initialize ("xc","hf","XC input line"); + initialize ("hfexalg","multiworld","hf exchange algorithm: choose from multiworld (default), smallmem, largemem"); initialize("smear",0.0,"smearing parameter"); initialize("econv",1.e-5,"energy convergence"); initialize("dconv",1.e-4,"density convergence"); @@ -157,7 +158,6 @@ struct CalculationParameters : public QCCalculationParametersBase { return std::find(criteria.begin(),criteria.end(),"each_energy")!=criteria.end(); } - int nopen() const {return get("nopen");} int nalpha() const {return get("nalpha");} int nbeta() const {return get("nbeta");} @@ -195,6 +195,7 @@ struct CalculationParameters : public QCCalculationParametersBase { std::string pcm_data() const {return get("pcm_data");} std::string ac_data() const {return get("ac_data");} std::string xc() const {return get("xc");} + std::string hfexalg() const {return get("hfexalg");} std::string aobasis() const {return get("aobasis");}