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remove trailing whitespace

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This commit is contained in:
Axel Kohlmeyer
2021-01-08 12:26:04 -05:00
parent 102a6eba79
commit b15bb11334
4 changed files with 77 additions and 77 deletions
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2
src/KSPACE/fft3d.cpp
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@ -734,7 +734,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
// fftw3 and Dfti in MKL encode the number of transforms
// into the plan, so we cannot operate on a smaller data set
#if defined(FFT_MKL) || defined(FFT_FFTW3)
if ((total1 > nsize) || (total2 > nsize) || (total3 > nsize))
return;

2
src/KSPACE/gridcomm.cpp
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@ -525,7 +525,7 @@ void GridComm::setup_regular(int &nbuf1, int &nbuf2)
ngrid = MAX(ngrid,swap[i].npack);
ngrid = MAX(ngrid,swap[i].nunpack);
}
nbuf1 = nbuf2 = ngrid;
}

148
src/KSPACE/pppm_disp.cpp
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@ -1289,13 +1289,13 @@ void PPPMDisp::init_coeffs()
int tmp;
int n = atom->ntypes;
int converged;
delete [] B;
B = nullptr;
// no mixing rule or arithmetic
if (function[3] + function[2]) {
if (function[3] + function[2]) {
if (function[2] && me == 0)
utils::logmesg(lmp," Optimizing splitting of Dispersion coefficients\n");
@ -1323,11 +1323,11 @@ void PPPMDisp::init_coeffs()
error->all(FLERR,
"Matrix factorization to split dispersion coefficients failed");
}
// determine number of used eigenvalues
// based on maximum allowed number or cutoff criterion
// sort eigenvalues according to their size with bubble sort
double t;
for (int i = 0; i < n; i++) {
for (int j = 0; j < n-1-i; j++) {
@ -1346,7 +1346,7 @@ void PPPMDisp::init_coeffs()
// check which eigenvalue is the first that is smaller than a specified tolerance
// check how many are maximum allowed by the user
double amax = fabs(A[0][0]);
double acrit = amax*splittol;
double bmax = 0;
@ -1365,7 +1365,7 @@ void PPPMDisp::init_coeffs()
error->warning(FLERR,fmt::format("Estimated error in splitting of "
"dispersion coeffs is {}",err));
// set B
B = new double[nsplit*n+nsplit];
for (int i = 0; i < nsplit; i++) {
B[i] = A[i][i];
@ -1376,11 +1376,11 @@ void PPPMDisp::init_coeffs()
nsplit_alloc = nsplit;
if (nsplit % 2 == 1) nsplit_alloc = nsplit + 1;
} else nsplit = 1; // use geometric mixing
// check if the function should preferably be [1] or [2] or [3]
if (nsplit == 1) {
if (B) delete [] B;
function[3] = 0;
@ -1389,21 +1389,21 @@ void PPPMDisp::init_coeffs()
if (me == 0)
utils::logmesg(lmp," Using geometric mixing for reciprocal space\n");
}
if (function[2] && nsplit <= 6) {
if (me == 0)
utils::logmesg(lmp,fmt::format(" Using {} instead of 7 structure "
"factors\n",nsplit));
//function[3] = 1;
//function[2] = 0;
//function[2] = 0;
if (B) delete [] B; // remove this when un-comment previous 2 lines
}
if (function[2] && (nsplit > 6)) {
if (me == 0) utils::logmesg(lmp," Using 7 structure factors\n");
if (B) delete [] B;
}
if (function[3]) {
if (me == 0)
utils::logmesg(lmp,fmt::format(" Using {} structure factors\n",
@ -1416,14 +1416,14 @@ void PPPMDisp::init_coeffs()
memory->destroy(A);
memory->destroy(Q);
}
if (function[1]) { // geometric 1/r^6
double **b = (double **) force->pair->extract("B",tmp);
B = new double[n+1];
B[0] = 0.0;
for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
}
if (function[2]) { // arithmetic 1/r^6
double **epsilon = (double **) force->pair->extract("epsilon",tmp);
double **sigma = (double **) force->pair->extract("sigma",tmp);
@ -1432,7 +1432,7 @@ void PPPMDisp::init_coeffs()
double eps_i,sigma_i,sigma_n;
B = new double[7*n+7];
double c[7] = {1.0,sqrt(6.0),sqrt(15.0),sqrt(20.0),sqrt(15.0),sqrt(6.0),1.0};
for (int i=1; i<=n; ++i) {
eps_i = sqrt(epsilon[i][i]);
sigma_i = sigma[i][i];
@ -1567,22 +1567,22 @@ void PPPMDisp::qr_tri(double** Qi, double** A, int n)
Qi[i][j] = 0.0;
for (int i = 0; i < n; i++)
Qi[i][i] = 1.0;
// loop over main diagonal and first of diagonal of A
for (int i = 0; i < n-1; i++) {
j = i+1;
// coefficients of the rotation matrix
a = A[i][i];
b = A[j][i];
r = sqrt(a*a + b*b);
c = a/r;
s = b/r;
// update the entries of A and Q
k0 = (i-1>0)?i-1:0; //min(i-1,0);
kmax = (i+3<n)?i+3:n; //min(i+3,n);
for (k = k0; k < kmax; k++) {
@ -1612,14 +1612,14 @@ void PPPMDisp::mmult(double** A, double** B, double** C, int n)
C[i][j] = 0.0;
// perform matrix multiplication
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
for (int k = 0; k < n; k++)
C[i][j] += A[i][k] * B[k][j];
// copy the result back to matrix A
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
A[i][j] = C[i][j];
@ -1638,9 +1638,9 @@ int PPPMDisp::check_convergence(double** A, double** Q, double** A0,
double epsmax = -1;
double Bmax = 0.0;
double diff;
// get the largest eigenvalue of the original matrix
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
Bmax = (Bmax>A0[i][j])?Bmax:A0[i][j]; //max(Bmax,A0[i][j]);
@ -1648,36 +1648,36 @@ int PPPMDisp::check_convergence(double** A, double** Q, double** A0,
// reconstruct the original matrix
// store the diagonal elements in D
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
D[i][j] = 0.0;
for (int i = 0; i < n; i++)
D[i][i] = A[i][i];
// store matrix Q in E
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
E[i][j] = Q[i][j];
// E = Q*A
mmult(E,D,C,n);
// store transpose of Q in D
for (int i = 0; i < n; i++)
for (int j = 0; j < n; j++)
D[i][j] = Q[j][i];
// E = Q*A*Q.t
mmult(E,D,C,n);
//compare the original matrix and the final matrix
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
diff = A0[i][j] - E[i][j];
@ -2690,15 +2690,15 @@ void PPPMDisp::set_grid()
set the FFT parameters
------------------------------------------------------------------------- */
void PPPMDisp::set_fft_parameters(int& nx_p, int& ny_p, int& nz_p,
int& nxlo_f, int& nylo_f, int& nzlo_f,
int& nxhi_f, int& nyhi_f, int& nzhi_f,
int& nxlo_i, int& nylo_i, int& nzlo_i,
int& nxhi_i, int& nyhi_i, int& nzhi_i,
int& nxlo_o, int& nylo_o, int& nzlo_o,
int& nxhi_o, int& nyhi_o, int& nzhi_o,
int& nlow, int& nupp,
int& ng, int& nf, int& nfb,
void PPPMDisp::set_fft_parameters(int& nx_p, int& ny_p, int& nz_p,
int& nxlo_f, int& nylo_f, int& nzlo_f,
int& nxhi_f, int& nyhi_f, int& nzhi_f,
int& nxlo_i, int& nylo_i, int& nzlo_i,
int& nxhi_i, int& nyhi_i, int& nzhi_i,
int& nxlo_o, int& nylo_o, int& nzlo_o,
int& nxhi_o, int& nyhi_o, int& nzhi_o,
int& nlow, int& nupp,
int& ng, int& nf, int& nfb,
double& sft, double& sftone, int& ord)
{
// global indices of PPPM grid range from 0 to N-1
@ -2924,8 +2924,8 @@ double PPPMDisp::derivf()
double df,f1,f2,g_ewald_old;
// derivative step-size
double h = 0.000001;
double h = 0.000001;
f1 = f();
g_ewald_old = g_ewald;
@ -3003,7 +3003,7 @@ double PPPMDisp::compute_qopt_6()
double qopt;
if (differentiation_flag == 1) qopt = compute_qopt_6_ad();
else qopt = compute_qopt_6_ik();
double qopt_all;
MPI_Allreduce(&qopt,&qopt_all,1,MPI_DOUBLE,MPI_SUM,world);
return qopt_all;
@ -4414,7 +4414,7 @@ void PPPMDisp::make_rho_g()
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
int type;
double **x = atom->x;
int nlocal = atom->nlocal;
@ -4428,7 +4428,7 @@ void PPPMDisp::make_rho_g()
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d(dx,dy,dz,order_6,rho_coeff_6,rho1d_6);
type = atom->type[i];
z0 = delvolinv_6 * B[type];
for (n = nlower_6; n <= nupper_6; n++) {
@ -4479,7 +4479,7 @@ void PPPMDisp::make_rho_a()
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
int type;
double **x = atom->x;
int nlocal = atom->nlocal;
@ -4491,9 +4491,9 @@ void PPPMDisp::make_rho_a()
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d(dx,dy,dz,order_6,rho_coeff_6,rho1d_6);
type = atom->type[i];
z0 = delvolinv_6;
for (n = nlower_6; n <= nupper_6; n++) {
@ -4531,7 +4531,7 @@ void PPPMDisp::make_rho_none()
FFT_SCALAR dx,dy,dz,x0,y0,z0,w;
// clear 3d density array
for (k = 0; k < nsplit_alloc; k++)
memset(&(density_brick_none[k][nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
ngrid_6*sizeof(FFT_SCALAR));
@ -4540,7 +4540,7 @@ void PPPMDisp::make_rho_none()
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
int type;
double **x = atom->x;
int nlocal = atom->nlocal;
@ -4552,11 +4552,11 @@ void PPPMDisp::make_rho_none()
dx = nx+shiftone_6 - (x[i][0]-boxlo[0])*delxinv_6;
dy = ny+shiftone_6 - (x[i][1]-boxlo[1])*delyinv_6;
dz = nz+shiftone_6 - (x[i][2]-boxlo[2])*delzinv_6;
compute_rho1d(dx,dy,dz,order_6,rho_coeff_6,rho1d_6);
type = atom->type[i];
z0 = delvolinv_6;
z0 = delvolinv_6;
for (n = nlower_6; n <= nupper_6; n++) {
mz = n+nz;
y0 = z0*rho1d_6[2][n];
@ -4602,7 +4602,7 @@ void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
double eng;
// transform charge/dispersion density (r -> k)
n = 0;
for (i = 0; i < nft; i++) {
wk1[n++] = dfft[i];
@ -4682,7 +4682,7 @@ void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
}
ft2->compute(wk2,wk2,FFT3d::BACKWARD);
n = 0;
for (k = nzlo_i; k <= nzhi_i; k++)
for (j = nylo_i; j <= nyhi_i; j++)
@ -4705,7 +4705,7 @@ void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
}
ft2->compute(wk2,wk2,FFT3d::BACKWARD);
n = 0;
for (k = nzlo_i; k <= nzhi_i; k++)
for (j = nylo_i; j <= nyhi_i; j++)
@ -4742,7 +4742,7 @@ void PPPMDisp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
double eng;
// transform charge/dispersion density (r -> k)
n = 0;
for (i = 0; i < nft; i++) {
wk1[n++] = dfft[i];
@ -4822,7 +4822,7 @@ void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3
FFT_SCALAR*** v5_pa)
{
// v0 & v1 term
int n, i, j, k;
n = 0;
for (i = 0; i < nft; i++) {
@ -4905,7 +4905,7 @@ poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
// transform charge/dispersion density (r -> k)
// only one transform when energies and pressures not calculated
if (eflag_global + vflag_global == 0) {
n = 0;
for (i = 0; i < nfft_6; i++) {
@ -4916,7 +4916,7 @@ poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
fft1_6->compute(work1_6,work1_6,FFT3d::FORWARD);
// two transforms when energies and pressures are calculated
} else {
n = 0;
for (i = 0; i < nfft_6; i++) {
@ -5172,7 +5172,7 @@ poisson_none_ik(int n1, int n2,FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
work2_6[n+1] = 0.5*(fky_6[j]-fky2_6[j])*work1_6[n];
n += 2;
}
fft2_6->compute(work2_6,work2_6,FFT3d::BACKWARD);
n = 0;
@ -5295,9 +5295,9 @@ poisson_2s_ad(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
n += 2;
}
}
// unify the two transformed vectors for efficient calculations later
for (i = 0; i < 2*nfft_6; i++)
work1_6[i] += work2_6[i];
}
@ -5578,7 +5578,7 @@ poisson_none_peratom(int n1, int n2,
int n,i,j,k;
// compute first virial term v0
n = 0;
for (i = 0; i < nfft_6; i++) {
work2_6[n] = work1_6[n]*vg_6[i][0];
@ -5962,7 +5962,7 @@ void PPPMDisp::fieldforce_g_ik()
}
// convert E-field to force
type = atom->type[i];
lj = B[type];
f[i][0] += lj*ekx;
@ -6041,7 +6041,7 @@ void PPPMDisp::fieldforce_g_ad()
ekz *= hz_inv;
// convert E-field to force
type = atom->type[i];
lj = B[type];
@ -6124,7 +6124,7 @@ void PPPMDisp::fieldforce_g_peratom()
}
// convert E-field to force
type = atom->type[i];
lj = B[type]*0.5;
@ -6799,13 +6799,13 @@ void PPPMDisp::fieldforce_none_peratom()
}
}
}
// convert D-field to force
type = atom->type[i];
for (k = 0; k < nsplit; k++) {
lj = B[nsplit*type + k]*0.5;
if (eflag_atom) {
eatom[i] += u_pa[k]*lj;
}
@ -7878,7 +7878,7 @@ void PPPMDisp::pack_reverse_grid(int flag, void *vbuf, int nlist, int *list)
FFT_SCALAR *src = &density_brick_g[nzlo_out_6][nylo_out_6][nxlo_out_6];
for (int i = 0; i < nlist; i++)
buf[i] = src[list[i]];
// dispersion interactions, arithmetic mixing
} else if (flag == REVERSE_RHO_ARITH) {

2
src/KSPACE/pppm_disp.h
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@ -96,7 +96,7 @@ class PPPMDisp : public KSpace {
int ngrid_6,nfft_6,nfft_both_6;
// the following variables are needed for every structure factor
FFT_SCALAR ***density_brick;
FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
FFT_SCALAR *density_fft;