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

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-12-15 15:59:01 +00:00
parent 75de12f26a
commit 5f802f86b5
10 changed files with 399 additions and 543 deletions
Download Patch File Download Diff File Expand all files Collapse all files

53
tools/phonon/interpolate.cpp
View File

@ -1,9 +1,6 @@
#include "interpolate.h"
#include "math.h"
#define MAXLINE 256
#define MIN(a,b) ((a)>(b)?(b):(a))
#define MAX(a,b) ((a)>(b)?(a):(b))
#include "global.h"
/* ----------------------------------------------------------------------------
* Constructor used to get info from caller, and prepare other necessary data
@ -15,7 +12,7 @@ Interpolate::Interpolate(int nx, int ny, int nz, int ndm, doublecomplex **DM)
Nz = nz;
Npt = Nx*Ny*Nz;
ndim = ndm;
memory = new Memory;
memory = new Memory();
which = UseGamma = 0;
@ -33,13 +30,13 @@ void Interpolate::tricubic_init()
{
// prepare necessary data for tricubic
if (flag_allocated_dfs == 0){
Dfdx = memory->create(Dfdx, Npt, ndim, "Interpolate_Interpolate:Dfdx");
Dfdy = memory->create(Dfdy, Npt, ndim, "Interpolate_Interpolate:Dfdy");
Dfdz = memory->create(Dfdz, Npt, ndim, "Interpolate_Interpolate:Dfdz");
D2fdxdy = memory->create(D2fdxdy, Npt, ndim, "Interpolate_Interpolate:D2fdxdy");
D2fdxdz = memory->create(D2fdxdz, Npt, ndim, "Interpolate_Interpolate:D2fdxdz");
D2fdydz = memory->create(D2fdydz, Npt, ndim, "Interpolate_Interpolate:D2fdydz");
D3fdxdydz = memory->create(D3fdxdydz, Npt, ndim, "Interpolate_Interpolate:D2fdxdydz");
memory->create(Dfdx, Npt, ndim, "Interpolate_Interpolate:Dfdx");
memory->create(Dfdy, Npt, ndim, "Interpolate_Interpolate:Dfdy");
memory->create(Dfdz, Npt, ndim, "Interpolate_Interpolate:Dfdz");
memory->create(D2fdxdy, Npt, ndim, "Interpolate_Interpolate:D2fdxdy");
memory->create(D2fdxdz, Npt, ndim, "Interpolate_Interpolate:D2fdxdz");
memory->create(D2fdydz, Npt, ndim, "Interpolate_Interpolate:D2fdydz");
memory->create(D3fdxdydz, Npt, ndim, "Interpolate_Interpolate:D2fdxdydz");
flag_allocated_dfs = 1;
}
@ -47,9 +44,9 @@ void Interpolate::tricubic_init()
// get the derivatives
int n=0;
const double half = 0.5, one4 = 0.25, one8 = 0.125;
for (int ii=0; ii<Nx; ii++)
for (int jj=0; jj<Ny; jj++)
for (int kk=0; kk<Nz; kk++){
for (int ii = 0; ii < Nx; ++ii)
for (int jj = 0; jj < Ny; ++jj)
for (int kk = 0; kk < Nz; ++kk){
int ip = (ii+1)%Nx, jp = (jj+1)%Ny, kp = (kk+1)%Nz;
int im = (ii-1+Nx)%Nx, jm = (jj-1+Ny)%Ny, km = (kk-1+Nz)%Nz;
@ -127,8 +124,8 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
{
// qin should be in unit of 2*pi/L
double q[3];
for (int i=0; i<3; i++) q[i] = qin[i];
for (int i=0; i<3; i++){
for (int i = 0; i < 3; ++i) q[i] = qin[i];
for (int i = 0; i < 3; ++i){
while (q[i] < 0.) q[i] += 1.;
while (q[i] >= 1.) q[i] -= 1.;
}
@ -150,8 +147,8 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
vidx[7] = (ixp*Ny+iyp)*Nz+izp;
for (int i=0; i<8; i++) if (vidx[i] == 0) UseGamma = 1;
for (int idim=0; idim<ndim; idim++){
for (int i=0; i<8; i++){
for (int idim = 0; idim < ndim; ++idim){
for (int i = 0; i < 8; ++i){
f[i] = data[vidx[i]][idim].r;
dfdx[i] = Dfdx[vidx[i]][idim].r;
dfdy[i] = Dfdy[vidx[i]][idim].r;
@ -164,7 +161,7 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]);
DMq[idim].r = tricubic_eval(&a[0],x,y,z);
for (int i=0; i<8; i++){
for (int i = 0; i < 8; ++i){
f[i] = data[vidx[i]][idim].i;
dfdx[i] = Dfdx[vidx[i]][idim].i;
dfdy[i] = Dfdy[vidx[i]][idim].i;
@ -177,6 +174,8 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]);
DMq[idim].i = tricubic_eval(&a[0],x,y,z);
}
return;
}
/* ----------------------------------------------------------------------------
@ -188,8 +187,8 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
{
// rescale q[i] into [0 1)
double q[3];
for (int i=0; i<3; i++) q[i] = qin[i];
for (int i=0; i<3; i++){
for (int i = 0; i < 3; ++i) q[i] = qin[i];
for (int i = 0; i < 3; ++i){
while (q[i] < 0.) q[i] += 1.;
while (q[i] >= 1.) q[i] -= 1.;
}
@ -220,7 +219,7 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
vidx[5] = ((ix*Ny)+iyp)*Nz + izp;
vidx[6] = ((ixp*Ny)+iyp)*Nz + iz;
vidx[7] = ((ixp*Ny)+iyp)*Nz + izp;
for (int i=0; i<8; i++) if (vidx[i] == 0) UseGamma = 1;
for (int i = 0; i < 8; ++i) if (vidx[i] == 0) UseGamma = 1;
double fac[8];
fac[0] = (1.-x)*(1.-y)*(1.-z);
@ -233,10 +232,10 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
fac[7] = x*y*z;
// now to do the interpolation
for (int idim=0; idim<ndim; idim++){
for (int idim = 0; idim < ndim; ++idim){
DMq[idim].r = 0.;
DMq[idim].i = 0.;
for (int i=0; i<8; i++){
for (int i = 0; i < 8; ++i){
DMq[idim].r += data[vidx[i]][idim].r*fac[i];
DMq[idim].i += data[vidx[i]][idim].i*fac[i];
}
@ -268,13 +267,13 @@ void Interpolate::set_method()
printf("\n");for(int i=0; i<80; i++) printf("=");
printf("\nWhich interpolation method would you like to use?\n");
printf(" 1. Tricubic;\n 2. Trilinear;\n");
printf("Your choice[1]: ");
printf("Your choice [1]: ");
fgets(str,MAXLINE,stdin);
char *ptr = strtok(str," \t\n\r\f");
if (ptr) im = atoi(ptr);
which =2-im%2;
printf("Your selection: %d\n", which);
printf("Your selection: %d\n", which);
for(int i=0; i<80; i++) printf("="); printf("\n\n");
if (which == 1) tricubic_init();