void comm_simopts(SIMOPTS *simopts,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
MPI_Datatype simopts_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(simopts->md),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = 18;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&simopts_comm);
Barrier(world);
Type_commit(&simopts_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,simopts_comm,0,world);
Barrier(world);
Type_free(&simopts_comm);
Barrier(world);
Bcast(&(simopts->ann_rate),1,MPI_DOUBLE,0,world);
Bcast(&(simopts->ann_start_temp),1,MPI_DOUBLE,0,world);
Bcast(&(simopts->ann_target_temp),1,MPI_DOUBLE,0,world);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_cp_wannier(CP_WANNIER *cp_wannier,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int ninfo = 4;
MPI_Datatype cp_wannier_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(cp_wannier->cp_wan_calc_frq),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = ninfo;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&cp_wannier_comm);
Barrier(world);
Type_commit(&cp_wannier_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,cp_wannier_comm,0,world);
Barrier(world);
Type_free(&cp_wannier_comm);
Barrier(world);
Bcast(&(cp_wannier->rcut_wan_orb),1,MPI_DOUBLE,0,world);
Bcast(&(cp_wannier->rcut_wan_nl),1,MPI_DOUBLE,0,world);
/*------------------------------------------------------------------------*/
}/*end routine*/
void comm_cptherm_info(CPTHERM_INFO *cptherm_info,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int ninfo = 5;
MPI_Datatype cptherm_info_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(cptherm_info->len_c_nhc),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = ninfo;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&cptherm_info_comm);
Barrier(world);
Type_commit(&cptherm_info_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,cptherm_info_comm,0,world);
Barrier(world);
Type_free(&cptherm_info_comm);
Barrier(world);
Bcast(&(cptherm_info->cp_therm_heat_fact),1,MPI_DOUBLE,0,world);
Barrier(world);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_cpcoeffs_info(CPCOEFFS_INFO *cpcoeffs_info,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int ninfo = 17;
MPI_Datatype cpcoeffs_info_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(cpcoeffs_info->pi_beads),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = ninfo;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&cpcoeffs_info_comm);
Barrier(world);
Type_commit(&cpcoeffs_info_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,cpcoeffs_info_comm,0,world);
Barrier(world);
Type_free(&cpcoeffs_info_comm);
Barrier(world);
Bcast(&(cpcoeffs_info->ecut),1,MPI_DOUBLE,0,world);
Bcast(&(cpcoeffs_info->cp_hess_cut),1,MPI_DOUBLE,0,world);
/*------------------------------------------------------------------------*/
}/*end routine*/
void comm_cp_parse_info(CP_PARSE *cp_parse, MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int ncp_parse_int = 6;
int ncp_parse_double = 11;
MPI_Datatype cp_parse_info_comm_int;
MPI_Datatype cp_parse_info_comm_double;
MPI_Datatype types_int[1];
MPI_Datatype types_double[1];
MPI_Aint displs_int[1];
MPI_Aint displs_double[1];
int blockcounts_int[1];
int blockcounts_double[1];
Address(&(cp_parse->istart_cp),&displs_int[0]);
Address(&(cp_parse->cp_mass_tau_def),&displs_double[0]);
types_int[0] = MPI_INT;
types_double[0] = MPI_DOUBLE;
blockcounts_int[0] = ncp_parse_int;
blockcounts_double[0] = ncp_parse_double;
Barrier(world);
Type_struct(1,blockcounts_int,displs_int,types_int,
&cp_parse_info_comm_int);
Barrier(world);
Type_struct(1,blockcounts_double,displs_double,types_double,
&cp_parse_info_comm_double);
Barrier(world);
Type_commit(&cp_parse_info_comm_int);
Barrier(world);
Type_commit(&cp_parse_info_comm_double);
Barrier(world);
Bcast(MPI_BOTTOM,1,cp_parse_info_comm_int,0,world);
Barrier(world);
Bcast(MPI_BOTTOM,1,cp_parse_info_comm_double,0,world);
Barrier(world);
Type_free(&cp_parse_info_comm_int);
Barrier(world);
Type_free(&cp_parse_info_comm_double);
Barrier(world);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_cpconstrnt(CPCONSTRNT *cpconstrnt,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int nscal_cpconstrnt = 3;
MPI_Datatype cpconstrnt_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(cpconstrnt->c_tolshake),&displs[0]);
types[0] = MPI_DOUBLE;
blockcounts[0] = nscal_cpconstrnt;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&cpconstrnt_comm);
Barrier(world);
Type_commit(&cpconstrnt_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,cpconstrnt_comm,0,world);
Barrier(world);
Type_free(&cpconstrnt_comm);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_filenames(FILENAMES *filenames,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int filenames_num = 14;
MPI_Datatype filenames_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(filenames->iwrite_screen),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = filenames_num;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&filenames_comm);
Barrier(world);
Type_commit(&filenames_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,filenames_comm,0,world);
Barrier(world);
Type_free(&filenames_comm);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_cpopts(CPOPTS *cpopts,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int cpopts_num = 39;
MPI_Datatype cpopts_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(cpopts->cp_lda),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = cpopts_num;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&cpopts_comm);
Barrier(world);
Type_commit(&cpopts_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,cpopts_comm,0,world);
Barrier(world);
Type_free(&cpopts_comm);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_ensopts(ENSOPTS *ensopts,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int nensopts = 5;
MPI_Datatype ensopts_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(ensopts->nve),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = nensopts;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&ensopts_comm);
Barrier(world);
Type_commit(&ensopts_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,ensopts_comm,0,world);
Barrier(world);
Type_free(&ensopts_comm);
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_vel_samp_cp(VEL_SAMP_CP *vel_samp_cp,MPI_Comm world,int myid)
/*=======================================================================*/
/* Begin routine */
{ /* begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int i,itemp;
double temp,qseed;
int nint = 8;
MPI_Datatype vel_samp_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(vel_samp_cp->ivelc_smpl_on),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = nint;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&vel_samp_comm);
Barrier(world);
Type_commit(&vel_samp_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,vel_samp_comm,0,world);
Barrier(world);
Type_free(&vel_samp_comm);
Barrier(world);
Bcast(&(vel_samp_cp->qseed),1,MPI_DOUBLE,0,world);
Bcast(&(vel_samp_cp->vc_scal_tol),1,MPI_DOUBLE,0,world);
/*Randomize random seed */
qseed = vel_samp_cp->qseed;
for(i=1;i<=myid;i++){
temp=10000.0*ran_essl(&qseed);
itemp = temp;
}/*endfor*/
if(myid>0){vel_samp_cp->qseed = (double)itemp;}
/*------------------------------------------------------------------------*/
} /*end routine*/
void comm_minopts(MINOPTS *minopts,MPI_Comm world)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int nmin_int = 10;
MPI_Datatype minopts_comm;
MPI_Datatype types[1];
MPI_Aint displs[1];
int blockcounts[1];
Address(&(minopts->min_std),&displs[0]);
types[0] = MPI_INT;
blockcounts[0] = nmin_int;
Barrier(world);
Type_struct(1,blockcounts,displs,types,&minopts_comm);
Barrier(world);
Type_commit(&minopts_comm);
Barrier(world);
Bcast(MPI_BOTTOM,1,minopts_comm,0,world);
Barrier(world);
Type_free(&minopts_comm);
Barrier(world);
Bcast(&(minopts->tol_coef),1,MPI_DOUBLE,0,world);
Barrier(world);
Bcast(&(minopts->tol_atom),1,MPI_DOUBLE,0,world);
/*------------------------------------------------------------------------*/
} /*end routine*/
int main(int argc, char* argv[]) {
int p, my_rank;
MPI_Comm comm;
int in_val;
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &p);
MPI_Comm_rank(comm, &my_rank);
if (my_rank == 0) {
printf("Enter an int\n");
scanf("%d", &in_val);
}
Bcast(in_val, my_rank, p, comm);
MPI_Finalize();
return 0;
} /* main */
int main(int argc, char* argv[])
{
int p, my_rank;
MPI_Comm comm;
int result, in_val;
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &p);
MPI_Comm_rank(comm, &my_rank);
if (my_rank == 0)
{
printf("Enter an int\n");
scanf("%d", &in_val);
}
MPI_Barrier(comm);
result = Bcast(in_val, my_rank, p, comm);
printf("Proc %d > result = %d\n", my_rank, result);
MPI_Finalize();
return 0;
} /* main */
void comm_pseudo(PSEUDO *pseudo,MPI_Comm world,int myid)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
if(myid!=0){
pseudo->vxc_typ = (char *)cmalloc(MAXWORD*sizeof(char));
pseudo->ggax_typ = (char *)cmalloc(MAXWORD*sizeof(char));
pseudo->ggac_typ = (char *)cmalloc(MAXWORD*sizeof(char));
}/*endif*/
Barrier(world);
Bcast(&(pseudo->vxc_typ[0]),MAXWORD,MPI_CHAR,0,world); /* must be from 0*/
Bcast(&(pseudo->ggax_typ[0]),MAXWORD,MPI_CHAR,0,world);
Bcast(&(pseudo->ggac_typ[0]),MAXWORD,MPI_CHAR,0,world);
Bcast(&(pseudo->gga_cut),1,MPI_DOUBLE,0,world);
Bcast(&(pseudo->b3_cut),1,MPI_DOUBLE,0,world);
Bcast(&(pseudo->b3_alp),1,MPI_DOUBLE,0,world);
Bcast(&(pseudo->alpha_conv_dual),1,MPI_DOUBLE,0,world);
Bcast(&(pseudo->n_interp_pme_dual),1,MPI_INT,0,world);
Bcast(&(pseudo->nsplin_g),1,MPI_INT,0,world);
Bcast(&(pseudo->nl_cut_on),1,MPI_INT,0,world);
Bcast(&(pseudo->nlvps_skin),1,MPI_DOUBLE,0,world);
Barrier(world);
/*------------------------------------------------------------------------*/
} /*end routine*/
void communicate_cp_info(GENERAL_DATA *general_data, CP *cp,CP_PARSE *cp_parse,
MPI_Comm world,int myid)
/*=======================================================================*/
/* Begin routine */
{/*begin routine */
#include "../typ_defs/typ_mask.h"
/*=======================================================================*/
/* Local variable declarations */
comm_cpcoeffs_info(&(cp->cpcoeffs_info),world); Barrier(world);
if(cp->cpopts.cp_wan_opt == 1 || cp->cpopts.cp_wan_min_opt==1 ||
cp->cpopts.cp_wan_init_opt == 1) {
comm_cp_wannier(&(cp->cp_wannier),world);
Barrier(world);
}
comm_cptherm_info(&(cp->cptherm_info),world); Barrier(world);
comm_cp_parse_info(cp_parse,world); Barrier(world);
comm_vel_samp_cp(&(cp->vel_samp_cp),world,myid); Barrier(world);
Bcast(&(cp->cp_sclr_fft_pkg3d_lg.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cp_para_fft_pkg3d_lg.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cp_sclr_fft_pkg3d_sm.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cp_para_fft_pkg3d_sm.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cp_sclr_fft_pkg3d_dens_cp_box.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cp_para_fft_pkg3d_dens_cp_box.igeneric_opt),1,MPI_INT,0,world);
Bcast(&(cp->cpscr.cpscr_atom_pme.n_interp),1,MPI_INT,0,world);
Bcast(&(cp->cpscr.cpscr_atom_pme.pme_on),1,MPI_INT,0,world);
Bcast(&(cp->cpscr.cpscr_atom_pme.nlen_pme),1,MPI_INT,0,world);
Barrier(world);
if(cp->cpcoeffs_info.iopt_cp_dvr ==1 && general_data->cell.iperd ==0){
cp->cp_dvr_clus.cp_clus_opt=1;
Bcast(&(cp->cp_dvr_clus.num_twindow),1,MPI_INT,0,world);
Bcast(&(cp->cp_dvr_clus.num_tquad),1,MPI_INT,0,world);
Bcast(&(cp->cp_dvr_clus.grid_dens),1,MPI_DOUBLE,0,world);
Bcast(&(cp->cp_dvr_clus.tmax),1,MPI_DOUBLE,0,world);
Bcast(&(cp->cp_dvr_clus.rmax),1,MPI_DOUBLE,0,world);
}
Barrier(world);
/*------------------------------------------------------------------------*/
} /*end routine*/
/*==========================================================================*/
void check_coef_grad_mag_dvr(CP *cp,SIMOPTS *simopts,
double *fc_mag_up_ret,double *fc_mag_dn_ret,
int *ireset_ret,int *idone_ret, double tol_coef,
int ip_start,int ip_end,STAT_AVG *stat_avg)
/*=======================================================================*/
/* Begin subprogram: */
{/*begin routine*/
/*=======================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int iii;
double fc_mag_up_old = *fc_mag_up_ret;
double fc_mag_dn_old = *fc_mag_dn_ret;
double fc_mag_up,fc_mag_dn;
double fc_max_up,fc_max_dn;
double fc_mag_up_tmp,fc_mag_dn_tmp;
double fc_max_up_tmp,fc_max_dn_tmp;
int pi_beads = cp->cpcoeffs_info.pi_beads;
int pi_beads_proc = cp->cpcoeffs_info.pi_beads_proc;
int ip;
int i,idone,ireset;
int ncoef_tot;
double *dvrfc_up,*dvrfc_dn;
double *dvrc_up, *dvrc_dn;
double *ksmat_up,*ksmat_dn;
double *occ_up = cp->cpopts.occ_up;
double *occ_dn = cp->cpopts.occ_dn;
double *ksmat_scr = cp->cpscr.cpscr_ovmat.ovlap1;
int *ioff_upt = cp->cpcoeffs_info.ioff_upt;
int *ioff_dnt = cp->cpcoeffs_info.ioff_dnt;
int cp_norb = cp->cpopts.cp_norb;
int cp_min;
int ncoef_up = cp->cp_comm_state_pkg_dvr_up.nstate_ncoef_proc;
int ncoef_dn = cp->cp_comm_state_pkg_dvr_dn.nstate_ncoef_proc;
int nstate_up = cp->cpcoeffs_info.nstate_up;
int nstate_dn = cp->cpcoeffs_info.nstate_dn;
int cp_lsda = cp->cpopts.cp_lsda;
int myid_state = cp->communicate.myid_state;
int myid_bead = cp->communicate.myid_bead;
int np_states = cp->communicate.np_states;
int np_beads = cp->communicate.np_beads;
int icoef_orth_up,icoef_orth_dn;
int icoef_form_up,icoef_form_dn;
int ifcoef_orth_up,ifcoef_orth_dn;
int ifcoef_form_up,ifcoef_form_dn;
MPI_Comm comm_states = cp->communicate.comm_states;
MPI_Comm comm_beads = cp->communicate.comm_beads;
/*=======================================================================*/
/* 0) Parallel checks */
if(np_states>1){
for(ip=ip_start;ip<=ip_end;ip++){
ifcoef_form_up = cp->cpcoeffs_pos_dvr[ip].ifcoef_form_up;
ifcoef_form_dn = cp->cpcoeffs_pos_dvr[ip].ifcoef_form_dn;
if(ifcoef_form_up!=1){
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
printf("Up Coef forces are not in transposed form \n");
printf("on state processor %d in check_coef_grad \n",myid_state);
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
if(cp_lsda==1){
if(ifcoef_form_dn!=1){
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
printf("Dn Coef forces are not in transposed form \n");
printf("on state processor %d in check_coef_grad \n",myid_state);
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
}/*endif*/
}/* endfor */
}/*endif*/
/*=======================================================================*/
/* 0.1) Initialize and calculate some useful quantities */
ncoef_tot = ncoef_up*nstate_up;
cp_min = simopts->cp_min + simopts->cp_wave_min + simopts->cp_wave_min_pimd;
fc_mag_up = 0.0;
fc_max_up = 0.0;
fc_mag_dn = 0.0;
fc_max_dn = 0.0;
/*=======================================================================*/
/* Begin for loop over beads */
for(ip=ip_start;ip<=ip_end;ip++){
/*-----------------------------------------------------------------------*/
/* Assign and project forces if necessary */
dvrc_up = cp->cpcoeffs_pos_dvr[ip].dvrc_up;
dvrc_dn = cp->cpcoeffs_pos_dvr[ip].dvrc_dn;
icoef_orth_up = cp->cpcoeffs_pos_dvr[ip].icoef_orth_up;
icoef_orth_dn = cp->cpcoeffs_pos_dvr[ip].icoef_orth_dn;
icoef_form_up = cp->cpcoeffs_pos_dvr[ip].icoef_form_up;
icoef_form_dn = cp->cpcoeffs_pos_dvr[ip].icoef_form_dn;
ifcoef_orth_up = cp->cpcoeffs_pos_dvr[ip].ifcoef_orth_up;
ifcoef_orth_dn = cp->cpcoeffs_pos_dvr[ip].ifcoef_orth_dn;
ifcoef_form_up = cp->cpcoeffs_pos_dvr[ip].ifcoef_form_up;
ifcoef_form_dn = cp->cpcoeffs_pos_dvr[ip].ifcoef_form_dn;
ksmat_up = cp->cpcoeffs_pos_dvr[ip].ksmat_up;
ksmat_dn = cp->cpcoeffs_pos_dvr[ip].ksmat_dn;
if(cp_min == 1 || cp_norb >= 1) {
dvrfc_up = cp->cpcoeffs_pos_dvr[ip].dvrfc_up;
dvrfc_dn = cp->cpcoeffs_pos_dvr[ip].dvrfc_dn;
}else { /* CHECK PARALLEL */
dvrfc_up = cp->cpscr.cpscr_wave.cre_up;
dvrfc_dn = cp->cpscr.cpscr_wave.cre_dn;
for(i=1;i<=ncoef_tot; i++){
dvrfc_up[i] = cp->cpcoeffs_pos_dvr[ip].dvrfc_up[i];
}
if(cp->cpopts.cp_lsda == 1 && nstate_dn != 0){
for(i=1;i<=ncoef_tot; i++){
dvrfc_dn[i] = cp->cpcoeffs_pos_dvr[ip].dvrfc_dn[i];
}
}/* endif */
cp_add_ksmat_force_dvr(dvrc_up,icoef_form_up,icoef_orth_up,
dvrfc_up,ifcoef_form_up,ifcoef_orth_up,
ksmat_up,ksmat_scr,ioff_upt,cp_lsda,cp_min,occ_up,
cp->cpcoeffs_info.scale_fact,
&(cp->cp_comm_state_pkg_dvr_up));
if( (cp_lsda==1) && (nstate_dn!=0) ){
cp_add_ksmat_force_dvr(dvrc_dn,icoef_form_dn,icoef_orth_dn,
dvrfc_dn,ifcoef_form_dn,ifcoef_orth_dn,
ksmat_dn,ksmat_scr,ioff_dnt,cp_lsda,cp_min,occ_dn,
cp->cpcoeffs_info.scale_fact,
&(cp->cp_comm_state_pkg_dvr_dn));
}/*endif*/
}/* endif */
/*-----------------------------------------------------------------------*/
/* I) Up tolerence */
for(i=1;i <= ncoef_tot; i++) {
fc_mag_up += (dvrfc_up[i]*dvrfc_up[i]);
fc_max_up = MAX(fabs(dvrfc_up[i]),fc_max_up);
}/*endfor*/
/*-----------------------------------------------------------------------*/
/* II) Dn tolerence */
if(cp_lsda == 1){
ncoef_tot = ncoef_dn*nstate_dn;
for(i=1;i <= ncoef_tot; i++) {
fc_mag_dn += dvrfc_dn[i] * dvrfc_dn[i];
fc_max_dn = MAX(fabs(dvrfc_dn[i]),fc_max_dn);
}/*endfor*/
}/*endif*/
}/* endfor ip */
/*=======================================================================*/
/* II.V) Parallel reductions */
/*------------------------------------------------------------------------*/
/* i) First state level */
if(np_states > 1){
fc_mag_up_tmp = fc_mag_up;
fc_mag_dn_tmp = fc_mag_dn;
Allreduce(&(fc_mag_up_tmp),&(fc_mag_up),1,MPI_DOUBLE,MPI_SUM,0,comm_states);
Allreduce(&(fc_mag_dn_tmp),&(fc_mag_dn),1,MPI_DOUBLE,MPI_SUM,0,comm_states);
fc_max_up_tmp = fc_max_up;
fc_max_dn_tmp = fc_max_dn;
Allreduce(&(fc_max_up_tmp),&(fc_max_up),1,MPI_DOUBLE,MPI_MAX,0,comm_states);
Allreduce(&(fc_max_dn_tmp),&(fc_max_dn),1,MPI_DOUBLE,MPI_MAX,0,comm_states);
}/*endif*/
/*------------------------------------------------------------------------*/
/* ii) Next, bead level */
if(np_beads > 1 && cp_min == 0){
fc_mag_up_tmp = fc_mag_up;
fc_mag_dn_tmp = fc_mag_dn;
Allreduce(&(fc_mag_up_tmp),&(fc_mag_up),1,MPI_DOUBLE,MPI_SUM,0,comm_beads);
Allreduce(&(fc_mag_dn_tmp),&(fc_mag_dn),1,MPI_DOUBLE,MPI_SUM,0,comm_beads);
fc_max_up_tmp = fc_max_up;
fc_max_dn_tmp = fc_max_dn;
Allreduce(&(fc_max_up_tmp),&(fc_max_up),1,MPI_DOUBLE,MPI_MAX,0,comm_beads);
Allreduce(&(fc_max_dn_tmp),&(fc_max_dn),1,MPI_DOUBLE,MPI_MAX,0,comm_beads);
}/*endif*/
/*=======================================================================*/
/* II.VI) Calculate the magnitude */
fc_mag_up = sqrt(fc_mag_up/((double)pi_beads));
fc_mag_dn = sqrt(fc_mag_dn/((double)pi_beads));
/*=======================================================================*/
/* III) Set the flags (used for minimization) */
if(myid_state==0){
idone = 1;
if(fc_mag_up > tol_coef){idone=0;}
if((fc_mag_dn > tol_coef)&&(cp_lsda==1)){idone=0;}
ireset = 0;
if(fc_mag_up > fc_mag_up_old){ireset=1;}
if((fc_mag_dn > fc_mag_dn_old)&&(cp_lsda==1)){ireset=1;}
}/*endif*/
if(np_states>1){
Bcast(&idone,1,MPI_INT,0,comm_states);
Bcast(&ireset,1,MPI_INT,0,comm_states);
}/*endif*/
/*=======================================================================*/
/* IV) Set return values and put things in structures */
*fc_mag_up_ret = fc_mag_up;
*fc_mag_dn_ret = fc_mag_dn;
*idone_ret = idone;
*ireset_ret = ireset;
(stat_avg->fc_mag_up) = fc_mag_up;
(stat_avg->fc_mag_dn) = fc_mag_dn;
(stat_avg->fc_max_up) = fc_max_up;
(stat_avg->fc_max_dn) = fc_max_dn;
/*-----------------------------------------------------------------------*/
}/*end routine*/
void apply_c_nhc(CPTHERM_INFO *cptherm_info,CPTHERM_POS *cptherm_pos,
CPCOEFFS_INFO *cpcoeffs_info,CPCOEFFS_POS *cpcoeffs_pos,
CPSCR *cpscr,int cp_lsda,COMMUNICATE *communicate)
/*==========================================================================*/
/* Begin Routine */
{/*begin routine*/
/*========================================================================*/
/* Local variable declarations */
#include "../typ_defs/typ_mask.h"
int icoef,inhc,ichain; /* Num: for loop counters */
int iresn,iyosh; /* Num: for loop counters */
int len_c_nhc,len_c_nhcm1,len_c_nhcp1; /* Num: length of chains */
int len_c_nhcm2;
double arg,aa; /* Num: scalar temps */
int iii;
int nstate_up,nstate_dn;
int ncoef;
int ncoef_up_tot,ncoef_dn_tot;
int num_c_nhc;
int is, i,ichain1,itemp,jtemp;
/* Define local pointers */
double *cpscr_coef_kin = cpscr->cpscr_therm.coef_kin;
double *cpscr_sc = cpscr->cpscr_therm.sc_cp;
double *vc_nhc_tmp = cpscr->cpscr_therm.coef_kin;
double *c_nhc_tmp = cpscr->cpscr_therm.sc_cp;
int *icmapup_nhc = cptherm_info->icmapup_nhc;
int *icmapdn_nhc = cptherm_info->icmapdn_nhc;
double *cpcoeffs_cmass = cpcoeffs_info->cmass;
double *cpcoeffs_vcre_up = cpcoeffs_pos->vcre_up;
double *cpcoeffs_vcim_up = cpcoeffs_pos->vcim_up;
double *cpcoeffs_vcre_dn = cpcoeffs_pos->vcre_dn;
double *cpcoeffs_vcim_dn = cpcoeffs_pos->vcim_dn;
double **fc_nhc = cptherm_pos->fc_nhc;
double **vc_nhc = cptherm_pos->vc_nhc;
double **c_nhc = cptherm_pos->c_nhc;
double **c_gkt = cptherm_info->c_gkt;
double **cmass_nhc = cptherm_info->cmass_nhc;
double *wdti2 = cptherm_info->wdti2;
double *wdti4 = cptherm_info->wdti4;
double *wdti8 = cptherm_info->wdti8;
int *cpcoeffs_ioff_up = cpcoeffs_info->ioff_upt;
int *cpcoeffs_ioff_dn = cpcoeffs_info->ioff_dnt;
int myid_state = communicate->myid_state;
MPI_Comm comm_states = communicate->comm_states;
int icmoff_up = cpcoeffs_info->icoef_start_up-1;
int icmoff_dn = cpcoeffs_info->icoef_start_dn-1;
int np_states = communicate->np_states;
int ncoef_up,ncoef_dn;
int ivcoef_form_up = cpcoeffs_pos->ivcoef_form_up;
int ivcoef_form_dn = cpcoeffs_pos->ivcoef_form_dn;
/*==========================================================================*/
/* 0) Checks */
if(np_states>1){
if(ivcoef_form_up!=1){
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
printf("Up CP velocities are not in transposed form \n");
printf("on state processor %d in apply_c_nhc \n",myid_state);
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
if(cp_lsda==1){
if(ivcoef_form_dn!=1){
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
printf("Dn CP velocities are not in transposed form \n");
printf("on state processor %d in int_NVE_cp \n",myid_state);
printf("@@@@@@@@@@@@@@@@@@@@_ERROR_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
}/*endif*/
}/*endif*/
/*==========================================================================*/
/* 0) Simple definitions */
nstate_up = cpcoeffs_info->nstate_up;
nstate_dn = cpcoeffs_info->nstate_dn;
if(np_states==1){
ncoef_up = cpcoeffs_info->ncoef;
ncoef_dn = cpcoeffs_info->ncoef;
}else{
ncoef_up = cpcoeffs_info->nstate_ncoef_proc_up;
ncoef_dn = cpcoeffs_info->nstate_ncoef_proc_dn;
}/*endif*/
num_c_nhc = cptherm_info->num_c_nhc_proc;
/*==========================================================================*/
/* I) Map the ke of each particle to the appropriate nose-hoover chain */
/* and assemble the total particle ke associated */
/* with each chain. The num_c_nhc+1 cpthermo is the null cptherm */
for(inhc=1;inhc<=num_c_nhc+1;inhc++){
cpscr_coef_kin[inhc] = 0.0;
/*endfor*/}
for(is=1;is<=nstate_up;is++) {
for(i=1;i<=ncoef_up;i++) {
icoef = i+cpcoeffs_ioff_up[is];
cpscr_coef_kin[icmapup_nhc[is]] +=
cpcoeffs_cmass[(i+icmoff_up)]
*cpcoeffs_vcre_up[icoef]*cpcoeffs_vcre_up[icoef];
}/*endfor*/
for(i=1;i<=ncoef_up;i++) {
icoef = i+cpcoeffs_ioff_up[is];
cpscr_coef_kin[icmapup_nhc[is]] +=
cpcoeffs_cmass[(i+icmoff_up)]
*cpcoeffs_vcim_up[icoef]*cpcoeffs_vcim_up[icoef];
}/*endfor*/
}/* endfor */
if( (cp_lsda == 1) && (nstate_dn != 0) ){
for(is=1;is<=nstate_dn;is++) {
for(i=1;i<=ncoef_dn;i++) {
icoef = i+cpcoeffs_ioff_dn[is];
cpscr_coef_kin[icmapdn_nhc[is]] +=
cpcoeffs_cmass[(i+icmoff_dn)]
*cpcoeffs_vcre_dn[icoef]*cpcoeffs_vcre_dn[icoef];
}/*endfor*/
for(i=1;i<=ncoef_dn;i++) {
icoef = i+cpcoeffs_ioff_dn[is];
cpscr_coef_kin[icmapdn_nhc[is]] +=
cpcoeffs_cmass[(i+icmoff_dn)]
*cpcoeffs_vcim_dn[icoef]*cpcoeffs_vcim_dn[icoef];
}/*endfor*/
}/* endfor */
}/* endif cp_lsda */
if(np_states>1){
Allreduce(&(cpscr_coef_kin[1]), &(cpscr_sc[1]),num_c_nhc,
MPI_DOUBLE,MPI_SUM,0,comm_states);
for(inhc=1;inhc<=num_c_nhc;inhc++){
cpscr_coef_kin[inhc] = cpscr_sc[inhc];
}/*endfor*/
}/*endif*/
/*==========================================================================*/
/* III) Get the force on the first NHC in each chain */
for(inhc=1;inhc<=num_c_nhc;inhc++){
fc_nhc[1][inhc] = (cpscr_coef_kin[inhc]-c_gkt[1][inhc])
/cmass_nhc[1][inhc];
}/*endfor*/
/*==========================================================================*/
/* IV) Apply the nhc evolution operator using RESPA */
len_c_nhc = (cptherm_info->len_c_nhc);
len_c_nhcm1 = (cptherm_info->len_c_nhc)-1;
len_c_nhcm2 = (cptherm_info->len_c_nhc)-2;
len_c_nhcp1 = (cptherm_info->len_c_nhc)+1;
for(inhc=1;inhc<=num_c_nhc+1;inhc++){
cpscr_sc[inhc] = 1.0;
}/*endfor*/
for(iresn=1;iresn<=cptherm_info->nres_c_nhc;iresn++){
for(iyosh=1;iyosh<=cptherm_info->nyosh_c_nhc;iyosh++){
/*--------------------------------------------------------------------------*/
/* 1) Evolve the last cptherm velocity in each chain */
if(len_c_nhc>2){
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti8[iyosh]*vc_nhc[len_c_nhcm1][inhc];
aa = exp(arg);
vc_nhc[len_c_nhc][inhc] = vc_nhc[len_c_nhc][inhc]*aa*aa
+ wdti4[iyosh]*fc_nhc[len_c_nhc][inhc]*aa;
}/*endfor*/
for(inhc=1;inhc<=num_c_nhc;inhc++){
fc_nhc[len_c_nhcm1][inhc] =
(cmass_nhc[len_c_nhc][inhc]*
vc_nhc[len_c_nhc][inhc]*vc_nhc[len_c_nhc][inhc]
+cmass_nhc[len_c_nhcm2][inhc]*
vc_nhc[len_c_nhcm2][inhc]*vc_nhc[len_c_nhcm2][inhc]
-c_gkt[len_c_nhcm1][inhc])/cmass_nhc[len_c_nhcm1][inhc];
}/*endfor*/
}else{
for(inhc=1;inhc<=num_c_nhc;inhc++){
vc_nhc[len_c_nhc][inhc] = vc_nhc[len_c_nhc][inhc]
+ wdti4[iyosh]*fc_nhc[len_c_nhc][inhc];
}/*endfor*/
}/*endif*/
/*--------------------------------------------------------------------------*/
/* 2) Evolve the last-1 to the first cpthermo velocitiy in each chain */
for(ichain=1;ichain<=len_c_nhcm1;ichain++){
itemp = (len_c_nhc-ichain);
jtemp = (len_c_nhcp1-ichain);
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti8[iyosh]*vc_nhc[jtemp][inhc];
aa = exp(arg);
vc_nhc[itemp][inhc] = vc_nhc[itemp][inhc]*aa*aa
+ wdti4[iyosh]*fc_nhc[itemp][inhc]*aa;
}/*endfor*/
}/*endfor*/
/*--------------------------------------------------------------------------*/
/* 3) Evolve the particle velocities (by adding to the scaling factor) */
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti2[iyosh]*vc_nhc[1][inhc];
aa = exp(arg);
cpscr_sc[inhc] *= aa;
cpscr_coef_kin[inhc] *= (aa*aa);
}/*endfor*/
/*--------------------------------------------------------------------------*/
/* 4) Evolve the cptherm positions */
for(ichain=1;ichain<=len_c_nhc;ichain++){
for(inhc=1;inhc<=num_c_nhc;inhc++){
c_nhc[ichain][inhc] +=
vc_nhc[ichain][inhc]*wdti2[iyosh];
}/*endfor*/
}/*endfor*/
/*--------------------------------------------------------------------------*/
/* 5) Evolve the 1 to last-1 cptherm velocity in each chain */
/* calculting cptherm forces as you go along */
/* careful with the len-1st puppy. */
for(inhc=1;inhc<=num_c_nhc;inhc++){
fc_nhc[1][inhc] = (cpscr_coef_kin[inhc]-c_gkt[1][inhc])
/cmass_nhc[1][inhc];
}/*endfor*/
for(ichain=1;ichain<=len_c_nhcm1;ichain++){
ichain1 = ichain+1;
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti8[iyosh]*vc_nhc[ichain1][inhc];
aa = exp(arg);
vc_nhc[ichain][inhc] = vc_nhc[ichain][inhc]*aa*aa
+ wdti4[iyosh]*fc_nhc[ichain][inhc]*aa;
}/*endfor*/
if(ichain1!=len_c_nhcm1 || len_c_nhc<=2){
for(inhc=1;inhc<=num_c_nhc;inhc++){
fc_nhc[ichain1][inhc] =
(cmass_nhc[ichain][inhc]*
vc_nhc[ichain][inhc]*vc_nhc[ichain][inhc]
-c_gkt[ichain1][inhc])/cmass_nhc[ichain1][inhc];
}/*endfor*/
}else{
for(inhc=1;inhc<=num_c_nhc;inhc++){
fc_nhc[len_c_nhcm1][inhc] =
(cmass_nhc[len_c_nhc][inhc]*
vc_nhc[len_c_nhc][inhc]*vc_nhc[len_c_nhc][inhc]
+cmass_nhc[len_c_nhcm2][inhc]*
vc_nhc[len_c_nhcm2][inhc]*vc_nhc[len_c_nhcm2][inhc]
-c_gkt[len_c_nhcm1][inhc])/cmass_nhc[len_c_nhcm1][inhc];
}/*endfor*/
}/*endif*/
}/*endfor*/
/*--------------------------------------------------------------------------*/
/* 6) Evolve the last cptherm velocotiy in each chain */
if(len_c_nhc>2){
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti8[iyosh]*vc_nhc[len_c_nhcm1][inhc];
aa = exp(arg);
vc_nhc[len_c_nhc][inhc] = vc_nhc[len_c_nhc][inhc]*aa*aa
+ wdti4[iyosh]*fc_nhc[len_c_nhc][inhc]*aa;
}/*endfor*/
}else{
for(inhc=1;inhc<=num_c_nhc;inhc++){
arg = -wdti8[iyosh]*vc_nhc[len_c_nhcm1][inhc];
aa = exp(arg);
vc_nhc[len_c_nhc][inhc] = vc_nhc[len_c_nhc][inhc]*aa*aa
+ wdti4[iyosh]*fc_nhc[len_c_nhc][inhc]*aa;
}/*endfor*/
}/*endif*/
/*--------------------------------------------------------------------------*/
/* 7) End Respa */
/*endfor: iyosh */}
/*endfor: iresn*/}
/*==========================================================================*/
/* V) Apply the accumulated scaling factor to the velocities */
for(is=1;is<=nstate_up;is++) {
for(i=1;i<=ncoef_up;i++) {
icoef = i+cpcoeffs_ioff_up[is];
cpcoeffs_vcre_up[icoef] *= cpscr_sc[icmapup_nhc[is]];
}/*endfor*/
for(i=1;i<=ncoef_up;i++) {
icoef = i+cpcoeffs_ioff_up[is];
cpcoeffs_vcim_up[icoef] *= cpscr_sc[icmapup_nhc[is]];
} /*endfor*/
} /*endfor*/
if( (cp_lsda == 1) && (nstate_dn != 0)){
for(is=1;is<=nstate_dn;is++) {
for(i=1;i<=ncoef_dn;i++) {
icoef = i+cpcoeffs_ioff_dn[is];
cpcoeffs_vcre_dn[icoef] *= cpscr_sc[icmapdn_nhc[is]];
}/*endfor*/
for(i=1;i<=ncoef_dn;i++) {
cpcoeffs_vcim_dn[icoef] *= cpscr_sc[icmapdn_nhc[is]];
}/*endfor*/
}/*endfor*/
}/* endif cp_lsda */
/*==========================================================================*/
/* V) Broadcast the results to keep consistency */
if(np_states>1){
for(ichain=1;ichain<=len_c_nhc;ichain++){
if(myid_state==0){
for(inhc=1;inhc<=num_c_nhc;inhc++){
vc_nhc_tmp[inhc] = vc_nhc[ichain][inhc];
c_nhc_tmp[inhc] = c_nhc[ichain][inhc];
}/*endfor : inhc*/
}/*endif*/
Bcast(&vc_nhc_tmp[1],num_c_nhc,MPI_DOUBLE,0,comm_states);
Bcast(&c_nhc_tmp[1],num_c_nhc,MPI_DOUBLE,0,comm_states);
for(inhc=1;inhc<=num_c_nhc;inhc++){
vc_nhc[ichain][inhc] = vc_nhc_tmp[inhc];
c_nhc[ichain][inhc] = c_nhc_tmp[inhc];
}/*endfor : inhc*/
}/*endfor : ichain*/
}/*endif*/
/*--------------------------------------------------------------------------*/
}/*end routine*/
