ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use more common coding patterns, set maxexchange, use correct argument conversion functions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-06-07 14:36:41 -04:00
parent cee7cd5fe9
commit db9543ede2
2 changed files with 38 additions and 32 deletions
Download Patch File Download Diff File Expand all files Collapse all files

43
src/USER-QTB/fix_qtb.cpp
View File

@ -62,27 +62,34 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
t_target = atof(arg[iarg+1]); if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");
t_target = force->numeric(FLERR,arg[iarg+1]);
if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");
iarg += 2;
} else if (strcmp(arg[iarg],"damp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;
t_period = force->numeric(FLERR,arg[iarg+1]);
if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;
iarg += 2;
} else if (strcmp(arg[iarg],"seed") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");
seed = force->inumeric(FLERR,arg[iarg+1]);
if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");
iarg += 2;
} else if (strcmp(arg[iarg],"f_max") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");
f_max = force->numeric(FLERR,arg[iarg+1]);
if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");
iarg += 2;
} else if (strcmp(arg[iarg],"N_f") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");
N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");
N_f = force->inumeric(FLERR,arg[iarg+1]);
if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");
iarg += 2;
} else error->all(FLERR,"Illegal fix qtb command");
}
maxexchange = 6*N_f+3;
// allocate qtb
gfactor1 = NULL;
gfactor3 = NULL;
@ -105,10 +112,6 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) :
// allocate random-arrays and fran
grow_arrays(atom->nmax);
atom->add_callback(0);
// memory->create(random_array_0,atom->nmax+300,2*N_f,"qtb:random_array_0");
// memory->create(random_array_1,atom->nmax+300,2*N_f,"qtb:random_array_1");
// memory->create(random_array_2,atom->nmax+300,2*N_f,"qtb:random_array_2");
// memory->create(fran,atom->nmax+300,3,"qtb:fran");
// allocate omega_H and time_H
memory->create(omega_H,2*N_f,"qtb:omega_H");
@ -404,11 +407,12 @@ void FixQTB::copy_arrays(int i, int j, int /*delflag*/)
------------------------------------------------------------------------- */
int FixQTB::pack_exchange(int i, double *buf)
{
for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m];
for (int m = 0; m < 2*N_f; m++) buf[m+2*N_f] = random_array_1[i][m];
for (int m = 0; m < 2*N_f; m++) buf[m+4*N_f] = random_array_2[i][m];
for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m];
return 6*N_f+3;
int n = 0;
for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m];
for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m];
for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m];
for (int m = 0; m < 3; m++) buf[n++] = fran[i][m];
return n;
}
/* ----------------------------------------------------------------------
@ -416,9 +420,10 @@ int FixQTB::pack_exchange(int i, double *buf)
------------------------------------------------------------------------- */
int FixQTB::unpack_exchange(int nlocal, double *buf)
{
for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m];
for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[m+2*N_f];
for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[m+4*N_f];
for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f];
return 6*N_f+3;
int n = 0;
for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++];
for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++];
for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++];
for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++];
return n;
}

27
src/USER-QTB/fix_qtb.h
View File

@ -47,22 +47,23 @@ class FixQTB : public Fix {
private:
// qtb parameters
int counter_mu; // counter l and mu
double t_period, fric_coef; // friction coefficient
int seed; // seed for the random number generator
double f_max; // frequency cutoff
int N_f; // number of frequency grid
double t_target; // target qtb temperature
int counter_mu; // counter l and mu
double t_period, fric_coef; // friction coefficient
int seed; // seed for the random number generator
double f_max; // frequency cutoff
int N_f; // number of frequency grid
double t_target; // target qtb temperature
char *id_temp;
class Compute *temperature;
double h_timestep; // time step to update the random forces
int alpha; // number of time steps to update the random forces
class RanMars *random; // random number generator
double *gfactor1,*gfactor3; // factors of frictions and random forces
double *omega_H,*time_H; // H gives the desired power spectrum
double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions
double h_timestep; // time step to update the random forces
int alpha; // number of time steps to update the random forces
class RanMars *random; // random number generator
double *gfactor1,*gfactor3; // factors of frictions and random forces
double *omega_H,*time_H; // H gives the desired power spectrum
// random number arrays give independence between atoms and directions
double **random_array_0, **random_array_1, **random_array_2;
int nlevels_respa;
double **fran, fsum[3], fsumall[3]; // random forces and their sums
double **fran, fsum[3], fsumall[3]; // random forces and their sums
};
}