Struct IntorCrossArgsBuilder 

pub struct IntorCrossArgsBuilder<'l, F> {
    intor: Option<&'l str>,
    mols: Option<&'l [&'l CInt]>,
    shls_slice: Option<&'l [[usize; 2]]>,
    aosym: Option<CIntSymm>,
    out: Option<Option<&'l mut [F]>>,
    row_major: Option<bool>,
}

Builder for IntorCrossArgs.

Fields

intor: Option<&'l str>

Integrator name, such as "int1e_ovlp", "int2e", etc.

mols: Option<&'l [&'l CInt]>

Molecules for which the integral will be evaluated.

The length of molecules must be accordance with the shls_slice and number of centers of integrator.

shls_slice: Option<&'l [[usize; 2]]>

Shell slices for evaluating sub-tensor of the total integral.

aosym: Option<CIntSymm>

Symmetry of the integral. This will affect shape of output tensor.

out: Option<Option<&'l mut [F]>>

Output buffer for the integral evaluation.

If this is None, the integral engine will generate a buffer for output.

row_major: Option<bool>

Col-major or row-major output buffer (col-major default).

• Col-major: the same data layout to PySCF’s 2/3-center integrals; shape presented in col-major.
• Row-major: the same shape to PySCF’s integrals; shape presented in row-major.

Implementations

impl<'l, F> IntorCrossArgsBuilder<'l, F>

pub fn intor<VALUE: Into<&'l str>>(self, value: VALUE) -> Self

Integrator name, such as "int1e_ovlp", "int2e", etc.

pub fn mols(self, value: &'l [&'l CInt]) -> Self

Molecules for which the integral will be evaluated.

The length of molecules must be accordance with the shls_slice and number of centers of integrator.

pub fn shls_slice(self, value: &'l [[usize; 2]]) -> Self

Shell slices for evaluating sub-tensor of the total integral.

pub fn aosym<VALUE: Into<CIntSymm>>(self, value: VALUE) -> Self

Symmetry of the integral. This will affect shape of output tensor.

pub fn out(self, value: &'l mut [F]) -> Self

Output buffer for the integral evaluation.

If this is None, the integral engine will generate a buffer for output.

pub fn row_major(self, value: bool) -> Self

Col-major or row-major output buffer (col-major default).

• Col-major: the same data layout to PySCF’s 2/3-center integrals; shape presented in col-major.
• Row-major: the same shape to PySCF’s integrals; shape presented in row-major.

pub fn build(self) -> Result<IntorCrossArgs<'l, F>, CIntError>

Builds a new IntorCrossArgs.

Errors

If a required field has not been initialized.

fn create_empty() -> Self

Create an empty builder, with all fields set to None or PhantomData.

Trait Implementations

impl<'l, F> Default for IntorCrossArgsBuilder<'l, F>

fn default() -> Self

Returns the “default value” for a type.