From b15bb11334a92e1de6ba20cf5a0b31eb1565927a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 8 Jan 2021 12:26:04 -0500 Subject: [PATCH] remove trailing whitespace --- src/KSPACE/fft3d.cpp | 2 +- src/KSPACE/gridcomm.cpp | 2 +- src/KSPACE/pppm_disp.cpp | 148 +++++++++++++++++++-------------------- src/KSPACE/pppm_disp.h | 2 +- 4 files changed, 77 insertions(+), 77 deletions(-) diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index b123e16eae..7a271326f7 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -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; diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp index 186cfad7b6..a6445f023e 100644 --- a/src/KSPACE/gridcomm.cpp +++ b/src/KSPACE/gridcomm.cpp @@ -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; } diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index fbcf2dd324..a9af0aff40 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -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+3A0[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) { diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 7afd2e1119..c250301d6e 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -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;