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use std::cmp::Ordering;
use crate::molecule_io::Molecule;
use crate::geom_io;
use crate::basis_io;
use crate::scf_io::SCF;
use rest_tensors::MatrixFull;
use std::path::Iter;
use rayon::iter::{IntoParallelRefIterator, IndexedParallelIterator, ParallelIterator, IntoParallelRefMutIterator};
use std::fs::{self, File};
use std::io::prelude::*;
use std::io::LineWriter;
pub fn gen_box (mol: &Molecule) -> (Vec<f64>, Vec<f64>){
let atom_coord = &mol.geom.position; let natm = mol.geom.elem.len();
let mut max = vec![0.0;3];
let mut min = vec![0.0;3];
for i in 0..3{
let mut com = vec![0.0;natm];
for j in (0..natm){
com[j] = atom_coord.data[i+ 3 * j] ;
}
min[i] = *com.iter().enumerate().min_by(|(_, a), (_, b)| a.partial_cmp(b).unwrap_or(Ordering::Equal)).map(|(_, a)| a).unwrap();
max[i] = *com.iter().enumerate().max_by(|(_, a), (_, b)| a.partial_cmp(b).unwrap_or(Ordering::Equal)).map(|(_, a)| a).unwrap();
};
let mut box_extent = vec![0.0; 3];
box_extent.iter_mut().zip(max.iter().zip(min.iter())).for_each(|(a,(max,min))|{
*a = max - min + 6.0;
});
let mut boxorig = vec![0.0; 3];
boxorig.iter_mut().zip(min.iter()).for_each(|(a,min)|{
*a = min - 3.0;
});
(box_extent, boxorig)
}
pub fn gen_xs(n_p: usize) -> Vec<[f64;3]>{
let interval = 1.0/(n_p as f64 - 1.0);
let mut init_points = vec![[0.0;3];n_p*n_p*n_p];
for i in 0..n_p{
for j in 0..n_p{
for k in 0..n_p{
let mut index = n_p*n_p*i + n_p * j + k;
init_points[index] = [0.0 + i as f64 * interval, 0.0 + j as f64 * interval, 0.0 + k as f64 * interval];
}
}
};
init_points
}
pub fn gen_coords (init_points:&Vec<[f64;3]>, box_extent: &Vec<f64>, boxorig:&Vec<f64>) -> Vec<[f64;3]>{
let mut coords = vec![[0.0;3]; init_points.len()];
coords.iter_mut().zip(init_points).for_each(|(new,old)|{
new.iter_mut().zip(old.iter().zip(box_extent.iter().zip(boxorig.iter()))).for_each(|(new_x,(old_x,(co,b)))|{
*new_x = old_x * co + b;
});
});
coords
}
pub fn gen_delta(n_p:usize, box_extent: &Vec<f64>) -> Vec<f64>{
let mut delta = vec![0.0;3];
let interval = 1.0/(n_p as f64 - 1.0);
delta.iter_mut().zip(box_extent.iter()).for_each(|(x,y)|{
*x = y * interval;
});
delta
}
pub fn tabulated_ao_fig (mol: &Molecule, points: &Vec<[f64; 3]>) -> MatrixFull<f64>{
let num_p = points.len();
let mut tab_den = MatrixFull::new([num_p,mol.num_basis], 0.0);
let mut start:usize = 0;
mol.basis4elem.iter().zip(mol.geom.position.iter_columns_full()).for_each(|(elem,geom)| {
let mut tmp_geom = [0.0;3];
tmp_geom.iter_mut().zip(geom.iter()).for_each(|value| {*value.0 = *value.1});
let tmp_spheric = basis_io::spheric_gto_value_matrixfull(points, &tmp_geom, elem);
let s_len = tmp_spheric.size[1];
tab_den.iter_columns_mut(start..start+s_len).zip(tmp_spheric.iter_columns_full())
.for_each(|(to,from)| {
to.par_iter_mut().zip(from.par_iter()).for_each(|(to,from)| {*to = - *from});
});
start += s_len;
});
tab_den }
pub fn get_cube(scf_data:&SCF, n_p: usize) -> MatrixFull<f64>{
let mol = &scf_data.mol;
let atom_info = &mol.geom;
let atom_mass_charge = geom_io::get_mass_charge(&atom_info.elem).clone();
let natm = atom_mass_charge.len();
let result = gen_box(&mol);
let box_extent = result.0;
let boxorig = result.1;
let init_points = gen_xs(n_p);
let coords = gen_coords(&init_points, &box_extent, &boxorig);
let delta = gen_delta(n_p, &box_extent);
let ao = tabulated_ao_fig(&mol, &coords);
let all_orb = scf_data.eigenvectors[0].clone();
let mut prod = MatrixFull::new([ao.size[0], all_orb.size[1]],0.0);
prod.to_matrixfullslicemut().lapack_dgemm(&mut ao.to_matrixfullslice(), &mut all_orb.to_matrixfullslice(), 'N', 'N', 1.0, 0.0);
prod.iter_columns_full().zip(0..prod.size[1]).for_each(|(x,index)|{
let mut cube_string = "Orbital value in real space (1/Bohr^3)\nREST Version: \n".to_owned();
cube_string += &natm.to_string();
boxorig.iter().for_each(|x|{
cube_string += " ";
cube_string += &x.to_string();
});
cube_string += "\n";
for j in (0..3){
cube_string += &n_p.to_string();
if j == 0{
cube_string += " ";
cube_string += &delta[0].to_string();
cube_string += " 0.000000 0.000000\n";
}else if j == 1 {
cube_string += " 0.000000 ";
cube_string += &delta[1].to_string();
cube_string += " 0.000000\n";
}else{
cube_string += " 0.000000 0.000000 ";
cube_string += &delta[2].to_string();
cube_string += "\n";
};
}
atom_mass_charge.iter().zip(mol.geom.position.iter_columns_full()).for_each(|((mass,charge),position)|{
let charge_u = *charge as usize;
cube_string += &charge_u.to_string();
cube_string += " 0.000000";
position.iter().for_each(|x|{
cube_string += " ";
cube_string += &x.to_string();
});
cube_string += "\n";
});
let mut count = 0;
x.iter().zip(0..n_p*n_p*n_p).for_each(|(value,index1)|{
if index1 == 0 {
cube_string += &value.to_string();
count += 1;
}
if index1 % n_p == 0 && index1 != 0{
cube_string += "\n";
cube_string += &value.to_string();
count += 1;
}
if (index1-(count-1)*n_p) % 6 == 0 && index1-(count-1)*n_p!= 0 {
cube_string += "\n";
cube_string += &value.to_string();
}else if index1-(count-1)*n_p!= 0{
cube_string += " ";
cube_string += &value.to_string();
}
});
let mut path = "src/post_scf_analysis/generated_file/".to_owned();
path += &mol.geom.name;
path += &index.to_string();
path += ".cube";
let file = File::create(path);
let mut file = LineWriter::new(file.unwrap());
file.write_all(&cube_string.into_bytes());
});
prod }