UseTheForce/DarkSide/fMnMInteractions.h

#ifdef __OPENMD_C
#ifndef __FMNMINTERACTIONS
#define __FMNMINTERACTIONS

#define MNM_NUM_MNM_TYPES 5
#define MNM_LENNARDJONES  1
#define MNM_REPULSIVEMORSE 2
#define MNM_SHIFTEDMORSE 3
#define MNM_MAW 4
#define MNM_REPULSIVEPOWER 5

typedef  struct{
  int MNMInteractionType;
  int metal_atid;
  int nonmetal_atid;
  int nRep;
  RealType R0;
  RealType D0;
  RealType beta0;  
  RealType betaH;  
  RealType ca1;  
  RealType cb1;  
  RealType sigma;
  RealType epsilon;
} MNMtype;


#endif
#endif /*__OPENMD_C*/

#ifdef  __FORTRAN90

  INTEGER, PARAMETER:: MNM_NUM_MNM_TYPES = 5
  INTEGER, PARAMETER:: MNM_LENNARDJONES  = 1
  INTEGER, PARAMETER:: MNM_REPULSIVEMORSE = 2
  INTEGER, PARAMETER:: MNM_SHIFTEDMORSE = 3
  INTEGER, PARAMETER:: MNM_MAW = 4
  INTEGER, PARAMETER:: MNM_REPULSIVEPOWER = 5

  type :: MNMtype
    SEQUENCE
    integer :: MNMInteractionType
    integer :: metal_atid
    integer :: nonmetal_atid
    integer :: nRep
    real(kind=dp) :: R0
    real(kind=dp) :: D0
    real(kind=dp) :: beta0
    real(kind=dp) :: betaH
    real(kind=dp) :: ca1
    real(kind=dp) :: cb1
    real(kind=dp) :: sigma
    real(kind=dp) :: epsilon
  end type MNMtype

#endif
Revision:	1622
Committed:	Mon Sep 12 21:49:12 2011 UTC (13 years, 10 months ago) by gezelter
Content type:	text/plain
File size:	1172 byte(s)
Log Message:	Adding repulsive power potential
#	User	Rev	Content
1	gezelter	1390	#ifdef __OPENMD_C
2	chuckv	1163	#ifndef __FMNMINTERACTIONS
3			#define __FMNMINTERACTIONS
4
5	gezelter	1622	#define MNM_NUM_MNM_TYPES 5
6	chuckv	1163	#define MNM_LENNARDJONES 1
7			#define MNM_REPULSIVEMORSE 2
8			#define MNM_SHIFTEDMORSE 3
9			#define MNM_MAW 4
10	gezelter	1622	#define MNM_REPULSIVEPOWER 5
11	chuckv	1163
12			typedef struct{
13			int MNMInteractionType;
14			int metal_atid;
15			int nonmetal_atid;
16	gezelter	1622	int nRep;
17	chuckv	1163	RealType R0;
18			RealType D0;
19			RealType beta0;
20			RealType betaH;
21	gezelter	1238	RealType ca1;
22			RealType cb1;
23	chuckv	1163	RealType sigma;
24			RealType epsilon;
25			} MNMtype;
26
27
28			#endif
29	gezelter	1390	#endif /__OPENMD_C/
30	chuckv	1163
31			#ifdef __FORTRAN90
32
33	gezelter	1622	INTEGER, PARAMETER:: MNM_NUM_MNM_TYPES = 5
34	chuckv	1163	INTEGER, PARAMETER:: MNM_LENNARDJONES = 1
35			INTEGER, PARAMETER:: MNM_REPULSIVEMORSE = 2
36			INTEGER, PARAMETER:: MNM_SHIFTEDMORSE = 3
37			INTEGER, PARAMETER:: MNM_MAW = 4
38	gezelter	1622	INTEGER, PARAMETER:: MNM_REPULSIVEPOWER = 5
39	chuckv	1163
40			type :: MNMtype
41			SEQUENCE
42			integer :: MNMInteractionType
43	gezelter	1286	integer :: metal_atid
44			integer :: nonmetal_atid
45	gezelter	1622	integer :: nRep
46	chuckv	1163	real(kind=dp) :: R0
47			real(kind=dp) :: D0
48			real(kind=dp) :: beta0
49			real(kind=dp) :: betaH
50	gezelter	1238	real(kind=dp) :: ca1
51			real(kind=dp) :: cb1
52	chuckv	1163	real(kind=dp) :: sigma
53			real(kind=dp) :: epsilon
54			end type MNMtype
55
56			#endif