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check_temperature_CPU.cpp
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check_temperature_CPU.cpp
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/********************************************************************************
*
* Copyright (C) 2015 Culham Centre for Fusion Energy,
* United Kingdom Atomic Energy Authority, Oxfordshire OX14 3DB, UK
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
********************************************************************************
*
* Program: SPILADY - A Spin-Lattice Dynamics Simulation Program
* Version: 1.0
* Date: Aug 2015
* Author: Pui-Wai (Leo) MA
* Contact: [email protected]
* Address: Culham Centre for Fusion Energy, OX14 3DB, United Kingdom
*
********************************************************************************/
#ifdef CPU
#include "spilady.h"
void check_temperature_CPU(int current_step){
#if defined MD || defined SLDH || defined SLDHL || defined SLDNC
double sum_ke = 0e0;
#pragma omp parallel for reduction(+:sum_ke)
for (int i = 0; i < natom; ++i) sum_ke += (first_atom_ptr + i)->ke;
double Tl = sum_ke*2e0/3e0/natom/boltz;
#endif
#if defined SDH || defined SDHL || defined SLDH || defined SLDHL
double sum_R_up = 0e0;
double sum_R_dn = 0e0;
#ifdef eltemp
//cell_ptr->sum_R_up and cell_ptr->sum_R_dn were calculated in calculate_temperature();
#pragma omp parallel for reduction(+:sum_R_up,sum_R_dn)
for (int i = 0; i < ncells; ++i){
struct cell_struct *cell_ptr;
cell_ptr = first_cell_ptr + i;
sum_R_up += cell_ptr->sum_R_up;
sum_R_dn += cell_ptr->sum_R_dn;
}
#else
#pragma omp parallel for reduction(+:sum_R_up,sum_R_dn)
for (int i = 0; i < natom; ++i){
struct atom_struct *atom_ptr;
atom_ptr = first_atom_ptr + i;
#ifdef extfield
atom_ptr->Heff_H = atom_ptr->Hext;
#else
atom_ptr->Heff_H = vec_zero();
#endif
inner_spin(atom_ptr); //calculate the effective field of current atom
sum_R_up += vec_sq(vec_cross(atom_ptr->s, atom_ptr->Heff_H));
sum_R_dn += vec_dot(atom_ptr->s,atom_ptr->Heff_H);
}
#endif
double Ts_R = sum_R_up/sum_R_dn/2e0/boltz;
#endif
#if defined SDHL || defined SLDHL
double sum_L_up = 0e0;
double sum_L_dn = 0e0;
#ifdef eltemp
//cell_ptr->sum_L_up and cell_ptr->sum_L_dn were calculated in calculate_temperature();
#pragma omp parallel for reduction(+:sum_L_up,sum_L_dn)
for (int i = 0; i < ncells; ++i){
struct cell_struct *cell_ptr;
cell_ptr = first_cell_ptr + i;
sum_L_up += cell_ptr->sum_L_up;
sum_L_dn += cell_ptr->sum_L_dn;
}
#else
#pragma omp parallel for reduction(+:sum_L_up,sum_L_dn)
for (int i = 0; i < natom; ++i){
struct atom_struct *atom_ptr;
atom_ptr = first_atom_ptr + i;
#ifdef SLDHL
double A = LandauA(atom_ptr->rho);
double B = LandauB(atom_ptr->rho);
double C = LandauC(atom_ptr->rho);
double D = LandauD(atom_ptr->rho);
#endif
#ifdef SDHL
double A = LandauA(1);
double B = LandauB(1);
double C = LandauC(1);
double D = LandauD(1);
#endif
#ifdef SLDHL
atom_ptr->sum_Jij_sj = 0e0;
inner_sum_Jij_sj(atom_ptr);
sum_L_dn += 2e0*atom_ptr->sum_Jij_sj/vec_length(atom_ptr->s);
#endif
double s_sq = vec_sq(atom_ptr->s);
#if defined SDHL || defined SLDHL
atom_ptr->Heff_L = vec_zero();
#endif
atom_ptr->Heff_L = vec_times(-(2e0*A + 4e0*B*s_sq + 6e0*C*pow(s_sq,2) + 8e0*D*pow(s_sq,3)), atom_ptr->s);
#ifdef SLDHL
atom_ptr->Heff_HC = vec_times(-atom_ptr->sum_Jij_sj/vec_length(atom_ptr->s), atom_ptr->s);
atom_ptr->Heff_L = vec_add(atom_ptr->Heff_L, atom_ptr->Heff_HC);
#endif
sum_L_up += vec_sq(vec_add(atom_ptr->Heff_H, atom_ptr->Heff_L));
sum_L_dn += 6e0*A + 20e0*B*s_sq + 42e0*C*pow(s_sq,2) + 72e0*D*pow(s_sq,3);
}
#endif
double Ts_L = sum_L_up/sum_L_dn/boltz;
#endif
#ifdef eltemp
double Te = 0e0;
#pragma omp parallel for reduction(+:Te)
for (int i = 0; i < ncells; ++i) Te += (first_cell_ptr + i)->Te;
Te /= ncells;
Te /= boltz;
#endif
char out_tmp_front[] = "tmp-";
char out_tmp[256];
strcpy(out_tmp,out_tmp_front);
strcat(out_tmp,out_body);
strcat(out_tmp,".dat");
ofstream out_file(out_tmp,ios::app);
out_file << setiosflags(ios::scientific) << setprecision(15);
out_file << current_step
<< " " << total_time
#if defined MD || defined SLDH || defined SLDHL || defined SLDNC
<< " " << Tl
#endif
#if defined SDH || defined SDHL || defined SLDH || defined SLDHL
<< " " << Ts_R
#endif
#if defined SDHL || defined SLDHL
<< " " << Ts_L
#endif
#ifdef eltemp
<< " " << Te
#endif
<< '\n';
out_file.close();
}
void check_temperature(int current_step){
check_temperature_CPU(current_step);
}
#endif