# Simulation

## Table of Contents

- 1. Simulation
  - 1.1. Type
  - 1.2. Access
  - 1.3. Creation
  - 1.4. Printers

    "Data describing a simulation (AOs, operators, nuclear coordinate,...)"

## 1 Simulation

Contains the state of the simulation.

    open Common
    open Particles
    open Operators

### 1.1 Type

    type t

### 1.2 Access

    val nuclei            : t -> Nuclei.t
    val charge            : t -> Charge.t
    val electrons         : t -> Electrons.t
    val ao_basis          : t -> Ao.Basis.t
    val nuclear_repulsion : t -> float
    val operators         : t -> Operator.t list

`nuclei` | Nuclear coordinates used in the smiulation
`charge` | Total charge (electrons + nuclei)
`electrons` | Electrons used in the simulation
`ao_basis` | Atomic basis set
`nuclear_repulsion` | Nuclear repulsion energy
`operators` | List of extra operators (range-separation, f12, etc)

### 1.3 Creation

    val make : ?multiplicity:int -> ?charge:int ->
      ?operators:Operator.t list-> nuclei:Nuclei.t ->
      Ao.Basis.t -> t

Defaults:

- multiplicity : `1`
- charge : `0`
- operators : `[]`

### 1.4 Printers

    val pp : Format.formatter -> t -> unit

Author: Anthony Scemama

Created: 2021-01-01 Fri 17:56

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