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Improved printing for RHF SCF normal with DIIS
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@@ -10,3 +10,4 @@ H -1.88835955 0.99049782 0.07887670 | |
H -1.11155655 3.59005882 0.07876770 | ||
H -3.52166555 5.05352182 0.07863270 | ||
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@@ -0,0 +1,18 @@ | ||
use crate::{calc_type::CalcSettings, print_utils::{print_header_for_section, fmt_f64}}; | ||
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pub(crate) fn print_scf_header_and_settings(calc_sett: &CalcSettings) { | ||
println!("{:=>35}", ""); | ||
println!("{:^35}", "RHF SCF"); | ||
println!("{:=>35}", ""); | ||
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println!("{:-20}", ""); | ||
println!("SCF settings:"); | ||
println!(" {:<20} {:>10e}","ΔE THRESH", calc_sett.e_diff_thrsh); | ||
println!(" {:<20} {:>10e}","RMS FPS THRESH", calc_sett.commu_conv_thrsh); | ||
println!(" {:<20} {:>10}", "Direct SCF", calc_sett.use_direct_scf); | ||
println!(" {:<20} {:>10}","Use DIIS", calc_sett.use_diis); | ||
println!(" {:<20} {:>10}","DIIS Settings", ""); | ||
println!(" {:<20} {:>8}","DIIS MIN", calc_sett.diis_sett.diis_min); | ||
println!(" {:<20} {:>8}","DIIS MAX", calc_sett.diis_sett.diis_max); | ||
println!("{:-20}", ""); | ||
} |