source/ci/ci.h File Reference

Configuration Interaction (CI) code. More...

#include "basisinfo.h"
#include "integrals_2el.h"

Go to the source code of this file.

Classes

struct  CI::Options

Namespaces

namespace  CI

Functions

int do_CI (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy)

Detailed Description

Configuration Interaction (CI) code.

Author:
: Elias Rudberg responsible

Function Documentation

int do_CI ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const CI::Options options,
const Molecule molecule,
const ergo_real S,
const ergo_real h_AO,
const ergo_real F_a,
const ergo_real F_b,
int  n_el_a,
int  n_el_b,
ergo_real  nuclearEnergy,
ergo_real  HF_energy 
)

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