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https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 20:35:44 +01:00
Need to check sparse read
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3a4726cd78
commit
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@ -106,8 +106,8 @@ impl File {
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panic!("Inconsistent values of n_int")
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}
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};
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let offset_file: i64 = offset_file.try_into().expect("try_into failed in read_determinant_list");
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let buffer_size: i64 = determinants.len().try_into().expect("try_into failed in read_determinant_list");
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let offset_file: i64 = offset_file.try_into().expect("try_into failed in write_determinant_list");
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let buffer_size: i64 = determinants.len().try_into().expect("try_into failed in write_determinant_list");
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let mut one_d_array: Vec<i64> = Vec::with_capacity(determinants.len() * n_int);
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for det in determinants.iter() {
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for i in det.as_vec().iter() {
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@ -121,6 +121,26 @@ impl File {
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rc_return((), rc)
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}
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pub fn read_determinant_list(&self, offset_file: usize, buffer_size: usize) -> Result<Vec<Bitfield>, ExitCode> {
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let n_int = self.get_int64_num()?;
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let mut one_d_array: Vec<i64> = Vec::with_capacity(buffer_size * n_int);
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let one_d_array_ptr = one_d_array.as_ptr() as *mut i64;
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let rc = unsafe {
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let offset_file: i64 = offset_file.try_into().expect("try_into failed in read_determinant_list (offset_file)");
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let mut buffer_size_read: i64 = buffer_size.try_into().expect("try_into failed in read_determinant_list (buffer_size)");
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let rc = c::trexio_read_determinant_list(self.ptr, offset_file, &mut buffer_size_read, one_d_array_ptr);
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one_d_array.set_len(buffer_size_read.try_into()
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.expect("try_into failed in read_determinant_list (buffer_size_read)"));
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rc
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};
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let result: Vec::<Bitfield> = one_d_array.chunks(n_int)
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.collect::<Vec<_>>()
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.iter()
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.map(|x| (Bitfield::from_vec(&x)))
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.collect::<Vec<_>>();
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rc_return(result, rc)
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}
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}
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include!("generated.rs");
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@ -195,12 +195,13 @@ fn read(file_name: &str, back_end: BackEnd) -> Result<(), trexio::ExitCode> {
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let nmax = 100;
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let mut ao_2e_int_eri_ref = Vec::<(usize,usize,usize,usize,f64)>::with_capacity(nmax);
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let n_buffers = 4;
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let bufsize = nmax/n_buffers;
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let n_buffers = 8;
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let bufsize = nmax/n_buffers+10;
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/* TODO: check from here */
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for i in 0..100 {
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// Quadruplet of indices + value
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let data = (4*i, 4*i+1, 4*i+2, 4*i+3, 3.14 + (i as f64));
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let data = (4*i, 4*i+1, 4*i+2, 4*i+3, 3.13 + (i as f64));
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ao_2e_int_eri_ref.push(data);
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}
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@ -214,26 +215,29 @@ fn read(file_name: &str, back_end: BackEnd) -> Result<(), trexio::ExitCode> {
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assert_eq!(ao_2e_int_eri_ref, ao_2e_int_eri);
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/*
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// Determinants
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let det_num = 50;
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let mut det_list = Vec::with_capacity(det_num);
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let det_num = trex_file.read_determinant_num()?;
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assert_eq!(det_num, 50);
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let mut det_list_ref = Vec::with_capacity(det_num);
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for i in 0..det_num {
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let mut d = [0i64 ; 6 ];
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for j in 0..6 {
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d[j] = 6*(i as i64)+(j as i64);
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}
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det_list.push( Bitfield::from_vec(&d) );
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det_list_ref.push( Bitfield::from_vec(&d) );
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}
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let n_buffers = 5;
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let bufsize = 50/n_buffers;
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let n_buffers = 8;
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let bufsize = det_num/n_buffers + 10;
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let mut offset = 0;
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for i in 0..n_buffers {
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trex_file.write_determinant_list(offset, &det_list[offset..offset+bufsize])?;
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let mut det_list: Vec<Bitfield> = Vec::with_capacity(det_num);
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for _ in 0..n_buffers {
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let buffer = trex_file.read_determinant_list(offset, bufsize)?;
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det_list.extend(buffer);
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offset += bufsize;
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}
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*/
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assert_eq!(det_list_ref, det_list);
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trex_file.close()
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