Skip to content

remove unused lib and fix hdf5 writes #6

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
igor-1982 merged 1 commit into from
Jan 7, 2025
Merged

remove unused lib and fix hdf5 writes #6

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 1 addition & 2 deletions build.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ fn main() -> miette::Result<()> {

build_dftd3and4();

let library_names = ["restmatr","openblas","xc","hdf5","rest2fch","cgto"];
let library_names = ["restmatr","openblas","xc","hdf5","rest2fch"];
library_names.iter().for_each(|name| {
println!("cargo:rustc-link-lib={}",*name);
});
Expand All @@ -25,7 +25,6 @@ fn main() -> miette::Result<()> {

}


fn build_dftd3and4() {
let rest_dir = if let Ok(rest_dir) = env::var("REST_HOME") {
rest_dir
Expand Down
8 changes: 4 additions & 4 deletions src/initial_guess/mod.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -242,7 +242,7 @@ pub fn initial_guess_from_hdf5chkfile(
let file = hdf5::File::open(chkname).unwrap();
let scf = file.group("scf").unwrap();
let member = scf.member_names().unwrap();
let e_tot = scf.dataset("e_tot").unwrap().read_scalar::<f64>().unwrap();
let e_tot = scf.dataset("e_tot").unwrap().read_1d::<f64>().unwrap()[0];
if print_level>1 {
println!("HDF5 Group: {:?} \nMembers: {:?}", scf, member);
}
Expand Down Expand Up @@ -318,9 +318,9 @@ pub fn import_mo_coeff_from_hdf5chkfile(chkname: &str) -> ([MatrixFull<f64>;2],
let scf = file.group("scf").unwrap();
let member = scf.member_names().unwrap();

let num_basis = scf.dataset("num_basis").unwrap().read_scalar::<usize>().unwrap();
let num_state = scf.dataset("num_state").unwrap().read_scalar::<usize>().unwrap();
let spin_channel = scf.dataset("spin_channel").unwrap().read_scalar::<usize>().unwrap();
let num_basis = scf.dataset("num_basis").unwrap().read_1d::<usize>().unwrap()[0];
let num_state = scf.dataset("num_state").unwrap().read_1d::<usize>().unwrap()[0];
let spin_channel = scf.dataset("spin_channel").unwrap().read_1d::<usize>().unwrap()[0];

// importing MO coefficients
let buf01 = scf.dataset("mo_coeff").unwrap().read_raw::<f64>().unwrap();
Expand Down
40 changes: 20 additions & 20 deletions src/post_scf_analysis/mod.rs
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -154,39 +154,39 @@ pub fn save_chkfile(scf_data: &SCF) {
let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("e_tot")});
if is_exist {
let dataset = scf.dataset("e_tot").unwrap();
dataset.write(&ndarray::arr0(scf_data.scf_energy));
dataset.write(&[scf_data.scf_energy]);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr0(scf_data.scf_energy)
builder.with_data(&[scf_data.scf_energy]
).create("e_tot").unwrap();
}

let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("num_basis")});
if is_exist {
let dataset = scf.dataset("num_basis").unwrap();
dataset.write(&ndarray::arr0(scf_data.mol.num_basis));
dataset.write(&[scf_data.mol.num_basis]).unwrap();
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr0(scf_data.mol.num_basis)
builder.with_data(&[scf_data.mol.num_basis]
).create("num_basis").unwrap();
}
let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("spin_channel")});
if is_exist {
let dataset = scf.dataset("spin_channel").unwrap();
dataset.write(&ndarray::arr0(scf_data.mol.spin_channel));
dataset.write(&[scf_data.mol.spin_channel]);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr0(scf_data.mol.spin_channel)
builder.with_data(&[scf_data.mol.spin_channel]
).create("spin_channel").unwrap();
}

let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("num_state")});
if is_exist {
let dataset = scf.dataset("num_state").unwrap();
dataset.write(&ndarray::arr0(scf_data.mol.num_state));
dataset.write(&[scf_data.mol.num_state]);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr0(scf_data.mol.num_state)
builder.with_data(&[scf_data.mol.num_state]
).create("num_state").unwrap();
}

Expand All @@ -198,10 +198,10 @@ pub fn save_chkfile(scf_data: &SCF) {
}
if is_exist {
let dataset = scf.dataset("mo_coeff").unwrap();
dataset.write(&ndarray::arr1(&eigenvectors));
dataset.write(&eigenvectors);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr1(&eigenvectors)).create("mo_coeff");
builder.with_data(&eigenvectors).create("mo_coeff");
}

let mut eigenvalues: Vec<f64> = vec![];
Expand All @@ -210,10 +210,10 @@ pub fn save_chkfile(scf_data: &SCF) {
}
if is_exist {
let dataset = scf.dataset("mo_energy").unwrap();
dataset.write(&ndarray::arr1(&eigenvalues));
dataset.write(&eigenvalues);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr1(&eigenvalues)).create("mo_energy");
builder.with_data(&eigenvalues).create("mo_energy");
}

let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("mo_occupation")});
Expand All @@ -223,10 +223,10 @@ pub fn save_chkfile(scf_data: &SCF) {
}
if is_exist {
let dataset = scf.dataset("mo_occupation").unwrap();
dataset.write(&ndarray::arr1(&occ));
dataset.write(&occ);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr1(&occ)).create("mo_occupation");
builder.with_data(&occ).create("mo_occupation");
}

file.close();
Expand Down Expand Up @@ -254,10 +254,10 @@ pub fn save_hamiltonian(scf_data: &SCF) {
let is_hamiltonian = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("hamiltonian")});
if is_hamiltonian {
let dataset = scf.dataset("hamiltonian").unwrap();
dataset.write(&ndarray::arr1(&hamiltonians));
dataset.write(&hamiltonians);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr1(&hamiltonians)).create("hamiltonian");
builder.with_data(&hamiltonians).create("hamiltonian");
};
file.close();
}
Expand All @@ -281,10 +281,10 @@ pub fn save_overlap(scf_data: &SCF) {
let is_exist = scf.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("overlap")});
if is_exist {
let dataset = scf.dataset("overlap").unwrap();
dataset.write(&ndarray::arr1(&overlap.data));
dataset.write(&overlap.data);
} else {
let builder = scf.new_dataset_builder();
builder.with_data(&ndarray::arr1(&overlap.data)).create("overlap");
builder.with_data(&overlap.data).create("overlap");
};
file.close();
}
Expand Down Expand Up @@ -313,10 +313,10 @@ pub fn save_geometry(scf_data: &SCF) {
let is_geom = geom.member_names().unwrap().iter().fold(false,|is_exist,x| {is_exist || x.eq("position")});
if is_geom {
let dataset = geom.dataset("position").unwrap();
dataset.write(&ndarray::arr1(&geometry));
dataset.write(&geometry);
} else {
let builder = geom.new_dataset_builder();
builder.with_data(&ndarray::arr1(&geometry)).create("position");
builder.with_data(&geometry).create("position");
}
file.close();
}
Expand Down
Loading