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changes the values of some parameters in REBO in accordance to the original Brenner paper

This commit is contained in:
Cyril Falvo 2018-07-03 16:07:15 +02:00 committed by Axel Kohlmeyer
parent d359beb170
commit c59b3439c6
3 changed files with 37855 additions and 5 deletions
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37595
potentials/CH.rebo Normal file
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264
src/MANYBODY/pair_rebo.cpp
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@ -30,9 +30,263 @@ void PairREBO::settings(int narg, char **/*arg*/)
cutlj = 0.0;
ljflag = torflag = 0;
// this one parameter for C-C interactions is different in REBO vs AIREBO
// see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
PCCf_2_0 = 0.0;
PCCf_2_0 = -0.0276030;
}
/* ----------------------------------------------------------------------
initialize spline knot values
------------------------------------------------------------------------- */
void PairREBO::spline_init()
{
int i,j,k;
for (i = 0; i < 5; i++) {
for (j = 0; j < 5; j++) {
PCCf[i][j] = 0.0;
PCCdfdx[i][j] = 0.0;
PCCdfdy[i][j] = 0.0;
PCHf[i][j] = 0.0;
PCHdfdx[i][j] = 0.0;
PCHdfdy[i][j] = 0.0;
}
}
PCCf[0][2] = 0.007860700254745;
PCCf[0][3] = 0.016125364564267;
PCCf[1][1] = 0.003026697473481;
PCCf[1][2] = 0.006326248241119;
PCCf[2][0] = 0.;
PCCf[2][1] = 0.003179530830731;
PCHf[0][1] = 0.2093367328250380;
PCHf[0][2] = -0.064449615432525;
PCHf[0][3] = -0.303927546346162;
PCHf[1][0] = 0.010;
PCHf[1][1] = -0.1251234006287090;
PCHf[1][2] = -0.298905245783;
PCHf[2][0] = -0.1220421462782555;
PCHf[2][1] = -0.3005291724067579;
PCHf[3][0] = -0.307584705066;
for (int nH = 0; nH < 4; nH++) {
for (int nC = 0; nC < 4; nC++) {
double y[4] = {0}, y1[4] = {0}, y2[4] = {0};
y[0] = PCCf[nC][nH];
y[1] = PCCf[nC][nH+1];
y[2] = PCCf[nC+1][nH];
y[3] = PCCf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]);
y[0] = PCHf[nC][nH];
y[1] = PCHf[nC][nH+1];
y[2] = PCHf[nC+1][nH];
y[3] = PCHf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]);
}
}
for (i = 0; i < 5; i++) {
for (j = 0; j < 5; j++) {
for (k = 0; k < 10; k++) {
piCCf[i][j][k] = 0.0;
piCCdfdx[i][j][k] = 0.0;
piCCdfdy[i][j][k] = 0.0;
piCCdfdz[i][j][k] = 0.0;
piCHf[i][j][k] = 0.0;
piCHdfdx[i][j][k] = 0.0;
piCHdfdy[i][j][k] = 0.0;
piCHdfdz[i][j][k] = 0.0;
piHHf[i][j][k] = 0.0;
piHHdfdx[i][j][k] = 0.0;
piHHdfdy[i][j][k] = 0.0;
piHHdfdz[i][j][k] = 0.0;
Tf[i][j][k] = 0.0;
Tdfdx[i][j][k] = 0.0;
Tdfdy[i][j][k] = 0.0;
Tdfdz[i][j][k] = 0.0;
}
}
}
for (i = 3; i < 10; i++) piCCf[0][0][i] = 0.0049586079;
piCCf[1][0][1] = 0.021693495;
piCCf[0][1][1] = 0.021693495;
for (i = 2; i < 10; i++) piCCf[1][0][i] = 0.0049586079;
for (i = 2; i < 10; i++) piCCf[0][1][i] = 0.0049586079;
piCCf[1][1][1] = 0.05250;
piCCf[1][1][2] = -0.002088750;
for (i = 3; i < 10; i++) piCCf[1][1][i] = -0.00804280;
piCCf[2][0][1] = 0.024698831850;
piCCf[0][2][1] = 0.024698831850;
piCCf[2][0][2] = -0.00597133450;
piCCf[0][2][2] = -0.00597133450;
for (i = 3; i < 10; i++) piCCf[2][0][i] = 0.0049586079;
for (i = 3; i < 10; i++) piCCf[0][2][i] = 0.0049586079;
piCCf[2][1][1] = 0.00482478490;
piCCf[1][2][1] = 0.00482478490;
piCCf[2][1][2] = 0.0150;
piCCf[1][2][2] = 0.0150;
piCCf[2][1][3] = -0.010;
piCCf[1][2][3] = -0.010;
piCCf[2][1][4] = -0.01168893870;
piCCf[1][2][4] = -0.01168893870;
piCCf[2][1][5] = -0.013377877400;
piCCf[1][2][5] = -0.013377877400;
piCCf[2][1][6] = -0.015066816000;
piCCf[1][2][6] = -0.015066816000;
for (i = 7; i < 10; i++) piCCf[2][1][i] = -0.015066816000;
for (i = 7; i < 10; i++) piCCf[1][2][i] = -0.015066816000;
piCCf[2][2][1] = 0.0472247850;
piCCf[2][2][2] = 0.0110;
piCCf[2][2][3] = 0.0198529350;
piCCf[2][2][4] = 0.01654411250;
piCCf[2][2][5] = 0.013235290;
piCCf[2][2][6] = 0.00992646749999 ;
piCCf[2][2][7] = 0.006617644999;
piCCf[2][2][8] = 0.00330882250;
piCCf[3][0][1] = -0.05989946750;
piCCf[0][3][1] = -0.05989946750;
piCCf[3][0][2] = -0.05989946750;
piCCf[0][3][2] = -0.05989946750;
for (i = 3; i < 10; i++) piCCf[3][0][i] = 0.0049586079;
for (i = 3; i < 10; i++) piCCf[0][3][i] = 0.0049586079;
piCCf[3][1][2] = -0.0624183760;
piCCf[1][3][2] = -0.0624183760;
for (i = 3; i < 10; i++) piCCf[3][1][i] = -0.0624183760;
for (i = 3; i < 10; i++) piCCf[1][3][i] = -0.0624183760;
piCCf[3][2][1] = -0.02235469150;
piCCf[2][3][1] = -0.02235469150;
for (i = 2; i < 10; i++) piCCf[3][2][i] = -0.02235469150;
for (i = 2; i < 10; i++) piCCf[2][3][i] = -0.02235469150;
piCCdfdx[2][1][1] = -0.026250;
piCCdfdx[2][1][5] = -0.0271880;
piCCdfdx[2][1][6] = -0.0271880;
for (i = 7; i < 10; i++) piCCdfdx[2][1][i] = -0.0271880;
piCCdfdx[1][3][2] = 0.0187723882;
for (i = 2; i < 10; i++) piCCdfdx[2][3][i] = 0.031209;
piCCdfdy[1][2][1] = -0.026250;
piCCdfdy[1][2][5] = -0.0271880;
piCCdfdy[1][2][6] = -0.0271880;
for (i = 7; i < 10; i++) piCCdfdy[1][2][i] = -0.0271880;
piCCdfdy[3][1][2] = 0.0187723882;
for (i = 2; i < 10; i++) piCCdfdy[3][2][i] = 0.031209;
piCCdfdz[1][1][2] = -0.0302715;
piCCdfdz[2][1][4] = -0.0100220;
piCCdfdz[1][2][4] = -0.0100220;
piCCdfdz[2][1][5] = -0.0100220;
piCCdfdz[1][2][5] = -0.0100220;
for (i = 4; i < 9; i++) piCCdfdz[2][2][i] = -0.0033090;
// make top end of piCC flat instead of zero
i = 4;
for (j = 0; j < 4; j++){
for (k = 1; k < 11; k++){
piCCf[i][j][k] = piCCf[i-1][j][k];
}
}
for (i = 0; i < 4; i++){ // also enforces some symmetry
for (j = i+1; j < 5; j++){
for (k = 1; k < 11; k++){
piCCf[i][j][k] = piCCf[j][i][k];
}
}
}
for (k = 1; k < 11; k++) piCCf[4][4][k] = piCCf[3][4][k];
k = 10;
for (i = 0; i < 5; i++){
for (j = 0; j < 5; j++){
piCCf[i][j][k] = piCCf[i][j][k-1];
}
}
piCHf[1][1][1] = -0.050;
piCHf[1][1][2] = -0.050;
piCHf[1][1][3] = -0.30;
for (i = 4; i < 10; i++) piCHf[1][1][i] = -0.050;
for (i = 5; i < 10; i++) piCHf[2][0][i] = -0.004523893758064;
for (i = 5; i < 10; i++) piCHf[0][2][i] = -0.004523893758064;
piCHf[2][1][2] = -0.250;
piCHf[1][2][2] = -0.250;
piCHf[2][1][3] = -0.250;
piCHf[1][2][3] = -0.250;
piCHf[3][1][1] = -0.10;
piCHf[1][3][1] = -0.10;
piCHf[3][1][2] = -0.125;
piCHf[1][3][2] = -0.125;
piCHf[3][1][3] = -0.125;
piCHf[1][3][3] = -0.125;
for (i = 4; i < 10; i++) piCHf[3][1][i] = -0.10;
for (i = 4; i < 10; i++) piCHf[1][3][i] = -0.10;
// make top end of piCH flat instead of zero
// also enforces some symmetry
i = 4;
for (j = 0; j < 4; j++){
for (k = 1; k < 11; k++){
piCHf[i][j][k] = piCHf[i-1][j][k];
}
}
for (i = 0; i < 4; i++){
for (j = i+1; j < 5; j++){
for (k = 1; k < 11; k++){
piCHf[i][j][k] = piCHf[j][i][k];
}
}
}
for (k = 1; k < 11; k++) piCHf[4][4][k] = piCHf[3][4][k];
k = 10;
for (i = 0; i < 5; i++){
for (j = 0; j < 5; j++){
piCHf[i][j][k] = piCHf[i][j][k-1];
}
}
piHHf[1][1][1] = 0.124915958;
Tf[2][2][1] = -0.035140;
for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
for (int nH = 0; nH < 4; nH++) {
for (int nC = 0; nC < 4; nC++) {
// Note: Spline knot values exist up to "10", but are never used because
// they are clamped down to 9.
for (int nConj = 0; nConj < 9; nConj++) {
double y[8] = {0}, y1[8] = {0}, y2[8] = {0}, y3[8] = {0};
#define FILL_KNOTS_TRI(dest, src) \
dest[0] = src[nC+0][nH+0][nConj+0]; \
dest[1] = src[nC+0][nH+0][nConj+1]; \
dest[2] = src[nC+0][nH+1][nConj+0]; \
dest[3] = src[nC+0][nH+1][nConj+1]; \
dest[4] = src[nC+1][nH+0][nConj+0]; \
dest[5] = src[nC+1][nH+0][nConj+1]; \
dest[6] = src[nC+1][nH+1][nConj+0]; \
dest[7] = src[nC+1][nH+1][nConj+1];
FILL_KNOTS_TRI(y, piCCf)
FILL_KNOTS_TRI(y1, piCCdfdx)
FILL_KNOTS_TRI(y2, piCCdfdy)
FILL_KNOTS_TRI(y3, piCCdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCC[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, piCHf)
FILL_KNOTS_TRI(y1, piCHdfdx)
FILL_KNOTS_TRI(y2, piCHdfdy)
FILL_KNOTS_TRI(y3, piCHdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCH[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, piHHf)
FILL_KNOTS_TRI(y1, piHHdfdx)
FILL_KNOTS_TRI(y2, piHHdfdy)
FILL_KNOTS_TRI(y3, piHHdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piHH[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, Tf)
FILL_KNOTS_TRI(y1, Tdfdx)
FILL_KNOTS_TRI(y2, Tdfdy)
FILL_KNOTS_TRI(y3, Tdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &Tijc[nC][nH][nConj][0]);
#undef FILL_KNOTS_TRI
}
}
}
}

1
src/MANYBODY/pair_rebo.h
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@ -28,6 +28,7 @@ class PairREBO : public PairAIREBO {
public:
PairREBO(class LAMMPS *);
void settings(int, char **);
void spline_init();
};
}