OpenAtom  Version1.5a
energy.h
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1 /*****************************************************************************
2  * $Source$
3  * $Author$
4  * $Date$
5  * $Revision$
6  *****************************************************************************/
7 
8 /** \file energy.h
9  *
10  */
11 
12 #ifndef _ENERGY_H_
13 #define _ENERGY_H_
14 
15 //////////////////////////////////////////////////////////////////////////////
16 //////////////////////////////////////////////////////////////////////////////
17 //////////////////////////////////////////////////////////////////////////////
18 /* Structure that stores all energies */
19 
20 struct EnergyStruct {
21 
22  int iteration_gsp; // step upon which energies below computed
23  double enl; // non local
24  double eext; // local external energy
25  double eke; // quantum kinetic energy
26  double ehart; // hartree energy
27  double egga; // exchange correlation grad corr
28  double eexc; // exchange correlation local
29  double fictEke; // fict KE from cp dynamics
30  double fmagPsi; // coef force magnitude
31  double eewald_recip; // atm(ion)-atm(ion) recip (computed by psi chares)
32  double totalElecEnergy; // sum of electronic energies + ewald_recip
33  // no fict and no ewald_real
34 
35  int iteration_atm; // step upon which energies below computed.
36  double eewald_real; // Real space ewald.
37  double eKinetic_atm; // classical kinetic energy
38  double eKineticNhc_atm; // NHC kinetic energy
39  double potNhc_atm; // NHC pot energy
40  double fmag_atm; // magnitude of atm forces
41  double potPIMDChain;
42 };
43 PUPbytes(EnergyStruct);
44 //////////////////////////////////////////////////////////////////////////////
45 #endif