Struct Thresholds 

pub struct Thresholds {
    pub delta_e: f64,
    pub rms_dis: f64,
    pub max_dis: f64,
    pub max_grad: f64,
    pub rms_grad: f64,
}

Convergence thresholds for MECP optimization.

All five criteria must be satisfied for the optimization to converge. These are the same criteria used in Gaussian optimizations and are considered industry standard.

Units

• Displacement thresholds (rms, max_dis): Angstrom (Å)
• Gradient thresholds (max_g, rms_g): Hartree/Angstrom (Ha/Å)
• Energy threshold (de): Hartree (Ha)

Default Values

• Energy difference (ΔE): 0.000050 Ha (~0.00136 eV)
• RMS displacement: 0.0025 Å
• Max displacement: 0.004 Å
• Max gradient: 0.001323 Ha/Å
• RMS gradient: 0.000945 Ha/Å

Fields

delta_e: f64

Energy difference threshold (ΔE < delta_e) in Hartree.

rms_dis: f64

RMS displacement threshold in Angstrom (Å).

max_dis: f64

Maximum displacement threshold in Angstrom (Å).

max_grad: f64

Maximum gradient threshold in Hartree/Angstrom (Ha/Å).

rms_grad: f64

RMS gradient threshold in Hartree/Angstrom (Ha/Å).

Trait Implementations

impl Clone for Thresholds

fn clone(&self) -> Thresholds

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Thresholds

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for Thresholds

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Thresholds

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Thresholds

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.