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6a99f5b5c54e0385aa314afd1e7f1c3d187196ce
lammps-gran-kokkos/lib/pace/ace_evaluator.cpp
Yury Lysogorskiy 6a99f5b5c5 WIP: 
-  no auto-download of user-pace src yet
-  lib/pace/*.cpp,*.h are provided explicitly yet.
- implement CMake integration in USER-PACE.cmake and in CMakeLists.txt
2021-04-06 17:24:54 +02:00

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/*
* Performant implementation of atomic cluster expansion and interface to LAMMPS
*
* Copyright 2021 (c) Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
* Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1,
* Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1
*
* ^1: Ruhr-University Bochum, Bochum, Germany
* ^2: University of Cambridge, Cambridge, United Kingdom
* ^3: Sandia National Laboratories, Albuquerque, New Mexico, USA
* ^4: University of British Columbia, Vancouver, BC, Canada
*
*
* See the LICENSE file.
* This FILENAME is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*/
// Created by Yury Lysogorskiy on 31.01.20.
#include "ace_evaluator.h"
#include "ace_abstract_basis.h"
#include "ace_types.h"
void ACEEvaluator::init(ACEAbstractBasisSet *basis_set) {
A.init(basis_set->nelements, basis_set->nradmax + 1, basis_set->lmax + 1, "A");
A_rank1.init(basis_set->nelements, basis_set->nradbase, "A_rank1");
rhos.init(basis_set->ndensitymax + 1, "rhos"); // +1 density for core repulsion
dF_drho.init(basis_set->ndensitymax + 1, "dF_drho"); // +1 density for core repulsion
}
void ACEEvaluator::init_timers() {
loop_over_neighbour_timer.init();
forces_calc_loop_timer.init();
forces_calc_neighbour_timer.init();
energy_calc_timer.init();
per_atom_calc_timer.init();
total_time_calc_timer.init();
}
//================================================================================================================
void ACECTildeEvaluator::set_basis(ACECTildeBasisSet &bas) {
basis_set = &bas;
init(basis_set);
}
void ACECTildeEvaluator::init(ACECTildeBasisSet *basis_set) {
ACEEvaluator::init(basis_set);
weights.init(basis_set->nelements, basis_set->nradmax + 1, basis_set->lmax + 1,
"weights");
weights_rank1.init(basis_set->nelements, basis_set->nradbase, "weights_rank1");
DG_cache.init(1, basis_set->nradbase, "DG_cache");
DG_cache.fill(0);
R_cache.init(1, basis_set->nradmax, basis_set->lmax + 1, "R_cache");
R_cache.fill(0);
DR_cache.init(1, basis_set->nradmax, basis_set->lmax + 1, "DR_cache");
DR_cache.fill(0);
Y_cache.init(1, basis_set->lmax + 1, "Y_cache");
Y_cache.fill({0, 0});
DY_cache.init(1, basis_set->lmax + 1, "dY_dense_cache");
DY_cache.fill({0.});
//hard-core repulsion
DCR_cache.init(1, "DCR_cache");
DCR_cache.fill(0);
dB_flatten.init(basis_set->max_dB_array_size, "dB_flatten");
}
void ACECTildeEvaluator::resize_neighbours_cache(int max_jnum) {
if(basis_set== nullptr) {
throw std::invalid_argument("ACECTildeEvaluator: basis set is not assigned");
}
if (R_cache.get_dim(0) < max_jnum) {
//TODO: implement grow
R_cache.resize(max_jnum, basis_set->nradmax, basis_set->lmax + 1);
R_cache.fill(0);
DR_cache.resize(max_jnum, basis_set->nradmax, basis_set->lmax + 1);
DR_cache.fill(0);
DG_cache.resize(max_jnum, basis_set->nradbase);
DG_cache.fill(0);
Y_cache.resize(max_jnum, basis_set->lmax + 1);
Y_cache.fill({0, 0});
DY_cache.resize(max_jnum, basis_set->lmax + 1);
DY_cache.fill({0});
//hard-core repulsion
DCR_cache.init(max_jnum, "DCR_cache");
DCR_cache.fill(0);
}
}
// double** r - atomic coordinates of atom I
// int* types - atomic types if atom I
// int **firstneigh - ptr to 1st J int value of each I atom. Usage: jlist = firstneigh[i];
// Usage: j = jlist_of_i[jj];
// jnum - number of J neighbors for each I atom. jnum = numneigh[i];
void
ACECTildeEvaluator::compute_atom(int i, DOUBLE_TYPE **x, const SPECIES_TYPE *type, const int jnum, const int *jlist) {
if(basis_set== nullptr) {
throw std::invalid_argument("ACECTildeEvaluator: basis set is not assigned");
}
per_atom_calc_timer.start();
#ifdef PRINT_MAIN_STEPS
printf("\n ATOM: ind = %d r_norm=(%f, %f, %f)\n",i, x[i][0], x[i][1], x[i][2]);
#endif
DOUBLE_TYPE evdwl = 0, evdwl_cut = 0, rho_core = 0;
DOUBLE_TYPE r_norm;
DOUBLE_TYPE xn, yn, zn, r_xyz;
DOUBLE_TYPE R, GR, DGR, R_over_r, DR, DCR;
DOUBLE_TYPE *r_hat;
SPECIES_TYPE mu_j;
RANK_TYPE r, rank, t;
NS_TYPE n;
LS_TYPE l;
MS_TYPE m, m_t;
SPECIES_TYPE *mus;
NS_TYPE *ns;
LS_TYPE *ls;
MS_TYPE *ms;
int j, jj, func_ind, ms_ind;
SHORT_INT_TYPE factor;
ACEComplex Y{0}, Y_DR{0.};
ACEComplex B{0.};
ACEComplex dB{0};
ACEComplex A_cache[basis_set->rankmax];
dB_flatten.fill({0.});
ACEDYcomponent grad_phi_nlm{0}, DY{0.};
//size is +1 of max to avoid out-of-boundary array access in double-triangular scheme
ACEComplex A_forward_prod[basis_set->rankmax + 1];
ACEComplex A_backward_prod[basis_set->rankmax + 1];
DOUBLE_TYPE inv_r_norm;
DOUBLE_TYPE r_norms[jnum];
DOUBLE_TYPE inv_r_norms[jnum];
DOUBLE_TYPE rhats[jnum][3];//normalized vector
SPECIES_TYPE elements[jnum];
const DOUBLE_TYPE xtmp = x[i][0];
const DOUBLE_TYPE ytmp = x[i][1];
const DOUBLE_TYPE ztmp = x[i][2];
DOUBLE_TYPE f_ji[3];
bool is_element_mapping = element_type_mapping.get_size() > 0;
SPECIES_TYPE mu_i;
if (is_element_mapping)
mu_i = element_type_mapping(type[i]);
else
mu_i = type[i];
const SHORT_INT_TYPE total_basis_size_rank1 = basis_set->total_basis_size_rank1[mu_i];
const SHORT_INT_TYPE total_basis_size = basis_set->total_basis_size[mu_i];
ACECTildeBasisFunction *basis_rank1 = basis_set->basis_rank1[mu_i];
ACECTildeBasisFunction *basis = basis_set->basis[mu_i];
DOUBLE_TYPE rho_cut, drho_cut, fcut, dfcut;
DOUBLE_TYPE dF_drho_core;
//TODO: lmax -> lmaxi (get per-species type)
const LS_TYPE lmaxi = basis_set->lmax;
//TODO: nradmax -> nradiali (get per-species type)
const NS_TYPE nradiali = basis_set->nradmax;
//TODO: nradbase -> nradbasei (get per-species type)
const NS_TYPE nradbasei = basis_set->nradbase;
//TODO: get per-species type number of densities
const DENSITY_TYPE ndensity= basis_set->ndensitymax;
neighbours_forces.resize(jnum, 3);
neighbours_forces.fill(0);
//TODO: shift nullifications to place where arrays are used
weights.fill({0});
weights_rank1.fill(0);
A.fill({0});
A_rank1.fill(0);
rhos.fill(0);
dF_drho.fill(0);
#ifdef EXTRA_C_PROJECTIONS
basis_projections_rank1.init(total_basis_size_rank1, ndensity, "c_projections_rank1");
basis_projections.init(total_basis_size, ndensity, "c_projections");
#endif
//proxy references to spherical harmonics and radial functions arrays
const Array2DLM<ACEComplex> &ylm = basis_set->spherical_harmonics.ylm;
const Array2DLM<ACEDYcomponent> &dylm = basis_set->spherical_harmonics.dylm;
const Array2D<DOUBLE_TYPE> &fr = basis_set->radial_functions->fr;
const Array2D<DOUBLE_TYPE> &dfr = basis_set->radial_functions->dfr;
const Array1D<DOUBLE_TYPE> &gr = basis_set->radial_functions->gr;
const Array1D<DOUBLE_TYPE> &dgr = basis_set->radial_functions->dgr;
loop_over_neighbour_timer.start();
int jj_actual = 0;
SPECIES_TYPE type_j = 0;
int neighbour_index_mapping[jnum]; // jj_actual -> jj
//loop over neighbours, compute distance, consider only atoms within with r<cutoff(mu_i, mu_j)
for (jj = 0; jj < jnum; ++jj) {
j = jlist[jj];
xn = x[j][0] - xtmp;
yn = x[j][1] - ytmp;
zn = x[j][2] - ztmp;
type_j = type[j];
if (is_element_mapping)
mu_j = element_type_mapping(type_j);
else
mu_j = type_j;
DOUBLE_TYPE current_cutoff = basis_set->radial_functions->cut(mu_i, mu_j);
r_xyz = sqrt(xn * xn + yn * yn + zn * zn);
if (r_xyz >= current_cutoff)
continue;
inv_r_norm = 1 / r_xyz;
r_norms[jj_actual] = r_xyz;
inv_r_norms[jj_actual] = inv_r_norm;
rhats[jj_actual][0] = xn * inv_r_norm;
rhats[jj_actual][1] = yn * inv_r_norm;
rhats[jj_actual][2] = zn * inv_r_norm;
elements[jj_actual] = mu_j;
neighbour_index_mapping[jj_actual] = jj;
jj_actual++;
}
int jnum_actual = jj_actual;
//ALGORITHM 1: Atomic base A
for (jj = 0; jj < jnum_actual; ++jj) {
r_norm = r_norms[jj];
mu_j = elements[jj];
r_hat = rhats[jj];
//proxies
Array2DLM<ACEComplex> &Y_jj = Y_cache(jj);
Array2DLM<ACEDYcomponent> &DY_jj = DY_cache(jj);
basis_set->radial_functions->evaluate(r_norm, basis_set->nradbase, nradiali, mu_i, mu_j);
basis_set->spherical_harmonics.compute_ylm(r_hat[0], r_hat[1], r_hat[2], lmaxi);
//loop for computing A's
//rank = 1
for (n = 0; n < basis_set->nradbase; n++) {
GR = gr(n);
#ifdef DEBUG_ENERGY_CALCULATIONS
printf("-neigh atom %d\n", jj);
printf("gr(n=%d)(r=%f) = %f\n", n, r_norm, gr(n));
printf("dgr(n=%d)(r=%f) = %f\n", n, r_norm, dgr(n));
#endif
DG_cache(jj, n) = dgr(n);
A_rank1(mu_j, n) += GR * Y00;
}
//loop for computing A's
// for rank > 1
for (n = 0; n < nradiali; n++) {
auto &A_lm = A(mu_j, n);
for (l = 0; l <= lmaxi; l++) {
R = fr(n, l);
#ifdef DEBUG_ENERGY_CALCULATIONS
printf("R(nl=%d,%d)(r=%f)=%f\n", n + 1, l, r_norm, R);
#endif
DR_cache(jj, n, l) = dfr(n, l);
R_cache(jj, n, l) = R;
for (m = 0; m <= l; m++) {
Y = ylm(l, m);
#ifdef DEBUG_ENERGY_CALCULATIONS
printf("Y(lm=%d,%d)=(%f, %f)\n", l, m, Y.real, Y.img);
#endif
A_lm(l, m) += R * Y; //accumulation sum over neighbours
Y_jj(l, m) = Y;
DY_jj(l, m) = dylm(l, m);
}
}
}
//hard-core repulsion
rho_core += basis_set->radial_functions->cr;
DCR_cache(jj) = basis_set->radial_functions->dcr;
} //end loop over neighbours
//complex conjugate A's (for NEGATIVE (-m) terms)
// for rank > 1
for (mu_j = 0; mu_j < basis_set->nelements; mu_j++) {
for (n = 0; n < nradiali; n++) {
auto &A_lm = A(mu_j, n);
for (l = 0; l <= lmaxi; l++) {
//fill in -m part in the outer loop using the same m <-> -m symmetry as for Ylm
for (m = 1; m <= l; m++) {
factor = m % 2 == 0 ? 1 : -1;
A_lm(l, -m) = A_lm(l, m).conjugated() * factor;
}
}
}
} //now A's are constructed
loop_over_neighbour_timer.stop();
// ==================== ENERGY ====================
energy_calc_timer.start();
#ifdef EXTRA_C_PROJECTIONS
basis_projections_rank1.fill(0);
basis_projections.fill(0);
#endif
//ALGORITHM 2: Basis functions B with iterative product and density rho(p) calculation
//rank=1
for (int func_rank1_ind = 0; func_rank1_ind < total_basis_size_rank1; ++func_rank1_ind) {
ACECTildeBasisFunction *func = &basis_rank1[func_rank1_ind];
// ndensity = func->ndensity;
#ifdef PRINT_LOOPS_INDICES
printf("Num density = %d r = 0\n",(int) ndensity );
print_C_tilde_B_basis_function(*func);
#endif
double A_cur = A_rank1(func->mus[0], func->ns[0] - 1);
#ifdef DEBUG_ENERGY_CALCULATIONS
printf("A_r=1(x=%d, n=%d)=(%f)\n", func->mus[0], func->ns[0], A_cur);
printf(" coeff[0] = %f\n", func->ctildes[0]);
#endif
for (DENSITY_TYPE p = 0; p < ndensity; ++p) {
//for rank=1 (r=0) only 1 ms-combination exists (ms_ind=0), so index of func.ctildes is 0..ndensity-1
rhos(p) += func->ctildes[p] * A_cur;
#ifdef EXTRA_C_PROJECTIONS
//aggregate C-projections separately
basis_projections_rank1(func_rank1_ind, p)+= func->ctildes[p] * A_cur;
#endif
}
} // end loop for rank=1
//rank>1
int func_ms_ind = 0;
int func_ms_t_ind = 0;// index for dB
for (func_ind = 0; func_ind < total_basis_size; ++func_ind) {
ACECTildeBasisFunction *func = &basis[func_ind];
//TODO: check if func->ctildes are zero, then skip
// ndensity = func->ndensity;
rank = func->rank;
r = rank - 1;
#ifdef PRINT_LOOPS_INDICES
printf("Num density = %d r = %d\n",(int) ndensity, (int)r );
print_C_tilde_B_basis_function(*func);
#endif
mus = func->mus;
ns = func->ns;
ls = func->ls;
//loop over {ms} combinations in sum
for (ms_ind = 0; ms_ind < func->num_ms_combs; ++ms_ind, ++func_ms_ind) {
ms = &func->ms_combs[ms_ind * rank]; // current ms-combination (of length = rank)
//loop over m, collect B = product of A with given ms
A_forward_prod[0] = 1;
A_backward_prod[r] = 1;
//fill forward A-product triangle
for (t = 0; t < rank; t++) {
//TODO: optimize ns[t]-1 -> ns[t] during functions construction
A_cache[t] = A(mus[t], ns[t] - 1, ls[t], ms[t]);
#ifdef DEBUG_ENERGY_CALCULATIONS
printf("A(x=%d, n=%d, l=%d, m=%d)=(%f,%f)\n", mus[t], ns[t], ls[t], ms[t], A_cache[t].real,
A_cache[t].img);
#endif
A_forward_prod[t + 1] = A_forward_prod[t] * A_cache[t];
}
B = A_forward_prod[t];
#ifdef DEBUG_FORCES_CALCULATIONS
printf("B = (%f, %f)\n", (B).real, (B).img);
#endif
//fill backward A-product triangle
for (t = r; t >= 1; t--) {
A_backward_prod[t - 1] =
A_backward_prod[t] * A_cache[t];
}
for (t = 0; t < rank; ++t, ++func_ms_t_ind) {
dB = A_forward_prod[t] * A_backward_prod[t]; //dB - product of all A's except t-th
dB_flatten(func_ms_t_ind) = dB;
#ifdef DEBUG_FORCES_CALCULATIONS
m_t = ms[t];
printf("dB(n,l,m)(%d,%d,%d) = (%f, %f)\n", ns[t], ls[t], m_t, (dB).real, (dB).img);
#endif
}
for (DENSITY_TYPE p = 0; p < ndensity; ++p) {
//real-part only multiplication
rhos(p) += B.real_part_product(func->ctildes[ms_ind * ndensity + p]);
#ifdef EXTRA_C_PROJECTIONS
//aggregate C-projections separately
basis_projections(func_ind, p)+=B.real_part_product(func->ctildes[ms_ind * ndensity + p]);
#endif
#ifdef PRINT_INTERMEDIATE_VALUES
printf("rhos(%d) += %f\n", p, B.real_part_product(func->ctildes[ms_ind * ndensity + p]));
printf("Rho[i = %d][p = %d] = %f\n", i , p , rhos(p));
#endif
}
}//end of loop over {ms} combinations in sum
}// end loop for rank>1
#ifdef DEBUG_FORCES_CALCULATIONS
printf("rhos = ");
for(DENSITY_TYPE p =0; p<ndensity; ++p) printf(" %.20f ",rhos(p));
printf("\n");
#endif
// energy cutoff
rho_cut = basis_set->rho_core_cutoffs(mu_i);
drho_cut = basis_set->drho_core_cutoffs(mu_i);
basis_set->inner_cutoff(rho_core, rho_cut, drho_cut, fcut, dfcut);
basis_set->FS_values_and_derivatives(rhos, evdwl, dF_drho, ndensity);
dF_drho_core = evdwl * dfcut + 1;
for (DENSITY_TYPE p = 0; p < ndensity; ++p)
dF_drho(p) *= fcut;
evdwl_cut = evdwl * fcut + rho_core;
// E0 shift
evdwl_cut += basis_set->E0vals(mu_i);
#ifdef DEBUG_FORCES_CALCULATIONS
printf("dFrhos = ");
for(DENSITY_TYPE p =0; p<ndensity; ++p) printf(" %f ",dF_drho(p));
printf("\n");
#endif
//ALGORITHM 3: Weights and theta calculation
// rank = 1
for (int f_ind = 0; f_ind < total_basis_size_rank1; ++f_ind) {
ACECTildeBasisFunction *func = &basis_rank1[f_ind];
// ndensity = func->ndensity;
for (DENSITY_TYPE p = 0; p < ndensity; ++p) {
//for rank=1 (r=0) only 1 ms-combination exists (ms_ind=0), so index of func.ctildes is 0..ndensity-1
weights_rank1(func->mus[0], func->ns[0] - 1) += dF_drho(p) * func->ctildes[p];
}
}
// rank>1
func_ms_ind = 0;
func_ms_t_ind = 0;// index for dB
DOUBLE_TYPE theta = 0;
for (func_ind = 0; func_ind < total_basis_size; ++func_ind) {
ACECTildeBasisFunction *func = &basis[func_ind];
// ndensity = func->ndensity;
rank = func->rank;
mus = func->mus;
ns = func->ns;
ls = func->ls;
for (ms_ind = 0; ms_ind < func->num_ms_combs; ++ms_ind, ++func_ms_ind) {
ms = &func->ms_combs[ms_ind * rank];
theta = 0;
for (DENSITY_TYPE p = 0; p < ndensity; ++p) {
theta += dF_drho(p) * func->ctildes[ms_ind * ndensity + p];
#ifdef DEBUG_FORCES_CALCULATIONS
printf("(p=%d) theta += dF_drho[p] * func.ctildes[ms_ind * ndensity + p] = %f * %f = %f\n",p, dF_drho(p), func->ctildes[ms_ind * ndensity + p],dF_drho(p)*func->ctildes[ms_ind * ndensity + p]);
printf("theta=%f\n",theta);
#endif
}
theta *= 0.5; // 0.5 factor due to possible double counting ???
for (t = 0; t < rank; ++t, ++func_ms_t_ind) {
m_t = ms[t];
factor = (m_t % 2 == 0 ? 1 : -1);
dB = dB_flatten(func_ms_t_ind);
weights(mus[t], ns[t] - 1, ls[t], m_t) += theta * dB; //Theta_array(func_ms_ind);
// update -m_t (that could also be positive), because the basis is half_basis
weights(mus[t], ns[t] - 1, ls[t], -m_t) +=
theta * (dB).conjugated() * factor;// Theta_array(func_ms_ind);
#ifdef DEBUG_FORCES_CALCULATIONS
printf("dB(n,l,m)(%d,%d,%d) = (%f, %f)\n", ns[t], ls[t], m_t, (dB).real, (dB).img);
printf("theta = %f\n",theta);
printf("weights(n,l,m)(%d,%d,%d) += (%f, %f)\n", ns[t], ls[t], m_t, (theta * dB * 0.5).real,
(theta * dB * 0.5).img);
printf("weights(n,l,-m)(%d,%d,%d) += (%f, %f)\n", ns[t], ls[t], -m_t,
( theta * (dB).conjugated() * factor * 0.5).real,
( theta * (dB).conjugated() * factor * 0.5).img);
#endif
}
}
}
energy_calc_timer.stop();
// ==================== FORCES ====================
#ifdef PRINT_MAIN_STEPS
printf("\nFORCE CALCULATION\n");
printf("loop over neighbours\n");
#endif
forces_calc_loop_timer.start();
// loop over neighbour atoms for force calculations
for (jj = 0; jj < jnum_actual; ++jj) {
mu_j = elements[jj];
r_hat = rhats[jj];
inv_r_norm = inv_r_norms[jj];
Array2DLM<ACEComplex> &Y_cache_jj = Y_cache(jj);
Array2DLM<ACEDYcomponent> &DY_cache_jj = DY_cache(jj);
#ifdef PRINT_LOOPS_INDICES
printf("\nneighbour atom #%d\n", jj);
printf("rhat = (%f, %f, %f)\n", r_hat[0], r_hat[1], r_hat[2]);
#endif
forces_calc_neighbour_timer.start();
f_ji[0] = f_ji[1] = f_ji[2] = 0;
//for rank = 1
for (n = 0; n < nradbasei; ++n) {
if (weights_rank1(mu_j, n) == 0)
continue;
auto &DG = DG_cache(jj, n);
DGR = DG * Y00;
DGR *= weights_rank1(mu_j, n);
#ifdef DEBUG_FORCES_CALCULATIONS
printf("r=1: (n,l,m)=(%d, 0, 0)\n",n+1);
printf("\tGR(n=%d, r=%f)=%f\n",n+1,r_norm, gr(n));
printf("\tDGR(n=%d, r=%f)=%f\n",n+1,r_norm, dgr(n));
printf("\tdF+=(%f, %f, %f)\n",DGR * r_hat[0], DGR * r_hat[1], DGR * r_hat[2]);
#endif
f_ji[0] += DGR * r_hat[0];
f_ji[1] += DGR * r_hat[1];
f_ji[2] += DGR * r_hat[2];
}
//for rank > 1
for (n = 0; n < nradiali; n++) {
for (l = 0; l <= lmaxi; l++) {
R_over_r = R_cache(jj, n, l) * inv_r_norm;
DR = DR_cache(jj, n, l);
// for m>=0
for (m = 0; m <= l; m++) {
ACEComplex w = weights(mu_j, n, l, m);
if (w == 0)
continue;
//counting for -m cases if m>0
if (m > 0) w *= 2;
DY = DY_cache_jj(l, m);
Y_DR = Y_cache_jj(l, m) * DR;
grad_phi_nlm.a[0] = Y_DR * r_hat[0] + DY.a[0] * R_over_r;
grad_phi_nlm.a[1] = Y_DR * r_hat[1] + DY.a[1] * R_over_r;
grad_phi_nlm.a[2] = Y_DR * r_hat[2] + DY.a[2] * R_over_r;
#ifdef DEBUG_FORCES_CALCULATIONS
printf("d_phi(n=%d, l=%d, m=%d) = ((%f,%f), (%f,%f), (%f,%f))\n",n+1,l,m,
grad_phi_nlm.a[0].real, grad_phi_nlm.a[0].img,
grad_phi_nlm.a[1].real, grad_phi_nlm.a[1].img,
grad_phi_nlm.a[2].real, grad_phi_nlm.a[2].img);
printf("weights(n,l,m)(%d,%d,%d) = (%f,%f)\n", n+1, l, m,w.real, w.img);
//if (m>0) w*=2;
printf("dF(n,l,m)(%d, %d, %d) += (%f, %f, %f)\n", n + 1, l, m,
w.real_part_product(grad_phi_nlm.a[0]),
w.real_part_product(grad_phi_nlm.a[1]),
w.real_part_product(grad_phi_nlm.a[2])
);
#endif
// real-part multiplication only
f_ji[0] += w.real_part_product(grad_phi_nlm.a[0]);
f_ji[1] += w.real_part_product(grad_phi_nlm.a[1]);
f_ji[2] += w.real_part_product(grad_phi_nlm.a[2]);
}
}
}
#ifdef PRINT_INTERMEDIATE_VALUES
printf("f_ji(jj=%d, i=%d)=(%f, %f, %f)\n", jj, i,
f_ji[0], f_ji[1], f_ji[2]
);
#endif
//hard-core repulsion
DCR = DCR_cache(jj);
#ifdef DEBUG_FORCES_CALCULATIONS
printf("DCR = %f\n",DCR);
#endif
f_ji[0] += dF_drho_core * DCR * r_hat[0];
f_ji[1] += dF_drho_core * DCR * r_hat[1];
f_ji[2] += dF_drho_core * DCR * r_hat[2];
#ifdef PRINT_INTERMEDIATE_VALUES
printf("with core-repulsion\n");
printf("f_ji(jj=%d, i=%d)=(%f, %f, %f)\n", jj, i,
f_ji[0], f_ji[1], f_ji[2]
);
printf("neighbour_index_mapping[jj=%d]=%d\n",jj,neighbour_index_mapping[jj]);
#endif
neighbours_forces(neighbour_index_mapping[jj], 0) = f_ji[0];
neighbours_forces(neighbour_index_mapping[jj], 1) = f_ji[1];
neighbours_forces(neighbour_index_mapping[jj], 2) = f_ji[2];
forces_calc_neighbour_timer.stop();
}// end loop over neighbour atoms for forces
forces_calc_loop_timer.stop();
//now, energies and forces are ready
//energies(i) = evdwl + rho_core;
e_atom = evdwl_cut;
#ifdef PRINT_INTERMEDIATE_VALUES
printf("energies(i) = FS(...rho_p_accum...) = %f\n", evdwl);
#endif
per_atom_calc_timer.stop();
}
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