Improved printing for RHF SCF normal with DIIS

data/xyz/furan.xyz

@@ -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
 
+

src/calc_type/mod.rs

@@ -79,6 +79,15 @@ impl DIIS {
         self.err_matr_pr_ring_buf[idx].assign(err_matr);
     }
 
+    /// 
+    /// - Source: Pulay DIIS paper (1980)
+    /// - Link: https://doi.org/10.1016/0009-2614(80)80396-4
+    /// - Source: Pulay DIIS improvment paper (1982)
+    /// - Link: https://doi.org/10.1002/jcc.540030413
+    /// → using e' = A^+(FPS - SPF)A here
+    ///
+    /// see also: https://en.wikipedia.org/wiki/DIIS
+    /// TODO: only recalculate the last row and column of B_matr
     fn run_DIIS(&self, error_set_len: usize) -> Array2<f64> {
         let mut B_matr = Array2::<f64>::zeros((error_set_len + 1, error_set_len + 1));
         let mut sol_vec = Array1::<f64>::zeros(error_set_len + 1);

src/calc_type/rhf.rs

@@ -5,7 +5,11 @@ use crate::mol_int_and_deriv::{
     te_int::calc_ERI_int_cgto,
 };
 use crate::molecule::Molecule;
-use crate::print_utils::{fmt_f64, ExecTimes};
+use crate::print_utils::{
+    fmt_f64,
+    print_rhf::print_scf_header_and_settings,
+    ExecTimes,
+};
 use ndarray::parallel::prelude::*;
 use ndarray::{s, Array, Array1, Array2, Zip};
 use ndarray_linalg::{Eigh, UPLO};
@@ -195,6 +199,7 @@ pub(crate) fn rhf_scf_normal(
     // TODO:
     // - [ ] Print settings
     // - [ ] Print initial header
+    print_scf_header_and_settings(&calc_sett);
     const show_all_conv_crit: bool = false;
 
     let mut is_scf_conv = false;
@@ -238,6 +243,8 @@ pub(crate) fn rhf_scf_normal(
     let mut P_matr_old = P_matr.clone();
     let mut F_matr = H_core.clone();
     let mut F_matr_pr;
+    let mut diis_str = "";
+
 
     // Print SCF iteration Header
     match show_all_conv_crit {
@@ -254,8 +261,6 @@ pub(crate) fn rhf_scf_normal(
             );
         }
     }
-
-    let mut diis_str = "";
     for scf_iter in 0..=calc_sett.max_scf_iter {
         if scf_iter == 0 {
             F_matr_pr = S_matr_inv_sqrt.dot(&F_matr).dot(&S_matr_inv_sqrt);

src/main.rs

@@ -10,7 +10,7 @@ mod mol_int_and_deriv;
 mod molecule;
 mod print_utils;
 
-use crate::{calc_type::CalcType, print_utils::print_initial_header};
+use crate::{calc_type::CalcType, print_utils::print_logo};
 use basisset::BasisSet;
 use calc_type::{DiisSettings, CalcSettings};
 use molecule::Molecule;
@@ -23,10 +23,11 @@ fn main() {
     let mut exec_times = print_utils::ExecTimes::new();
     exec_times.start("Total");
 
-    print_initial_header();
+    print_logo();
 
     exec_times.start("Molecule");
-    let mol = Molecule::new("data/xyz/water90.xyz", 0);
+    let mol = Molecule::new("data/xyz/furan.xyz", 0);
+    // let mol = Molecule::new("data/xyz/water90.xyz", 0);
     // let mol = Molecule::new("data/xyz/calicheamicin_tinker_std.xtbopt.xyz", 0);
     // println!("Molecule: {:?}", _mol);
     exec_times.stop("Molecule");

src/molecule/mod.rs

@@ -248,6 +248,9 @@ impl Molecule {
 
         // skip the comment line
         for (at_idx, line) in lines.skip(1).enumerate() {
+            if line.is_empty() {
+                break;
+            }
             let mut line_parts = line.split_whitespace(); // split whitespace does "trim" automatically
 
             at_strs.push(line_parts.next().unwrap().to_string());

src/print_utils/mod.rs

@@ -1,6 +1,8 @@
 use std::{collections::HashMap, time::Instant};
 
-pub fn print_initial_header() {
+pub mod print_rhf;
+
+pub fn print_logo() {
     //     const HEADER_V1: &str = r#"
     // ___  ___      _   _____ _            ______  _____
     // |  \/  |     | | |  ___| |           | ___ \/  ___|

src/print_utils/print_rhf.rs

@@ -0,0 +1,18 @@
+use crate::{calc_type::CalcSettings, print_utils::{print_header_for_section, fmt_f64}};
+
+pub(crate) fn print_scf_header_and_settings(calc_sett: &CalcSettings) {
+    println!("{:=>35}", "");
+    println!("{:^35}", "RHF SCF");
+    println!("{:=>35}", "");
+
+    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}", "");
+}