decompiled_code:
__int64 __fastcall comm_vel_samp_cp(__int64 a1, unsigned int a2, int a3)
{
__int64 result; // rax
double v5; // xmm0_8
int v6; // ebx
int v7; // [rsp+8h] [rbp-40h] BYREF
char v8[4]; // [rsp+Ch] [rbp-3Ch] BYREF
int v9; // [rsp+10h] [rbp-38h] BYREF
unsigned int v10; // [rsp+14h] [rbp-34h] BYREF
double v11[6]; // [rsp+18h] [rbp-30h] BYREF

Address(a1, v8);
v9 = 1;
v7 = 8;
Barrier(a2);
Type_struct(1LL, &v7, v8, &v9, &v10);
Barrier(a2);
Type_commit(&v10);
Barrier(a2);
Bcast(0LL, 1LL, v10, 0LL, a2);
Barrier(a2);
Type_free(&v10);
Barrier(a2);
Bcast(a1 + 32, 1LL, 1LL, 0LL, a2);
result = Bcast(a1 + 40, 1LL, 1LL, 0LL, a2);
v5 = *(double *)(a1 + 32);
v11[0] = v5;
if ( a3 > 0 )
{
v6 = 1;
do
{
ran_essl(v11);
++v6;
}
while ( a3 >= v6 );
result = (unsigned int)(int)(v5 * 10000.0);
*(double *)(a1 + 32) = (double)(int)result;
}
return result;
}

canonical_decompiled_code:
__int64 __fastcall func3(__int64 a1, unsigned int a2, int a3)
{
__int64 result; // rax
double v5; // xmm0_8
int v6; // ebx
int v7; // [rsp+8h] [rbp-40h] BYREF
char v8[4]; // [rsp+Ch] [rbp-3Ch] BYREF
int v9; // [rsp+10h] [rbp-38h] BYREF
unsigned int v10; // [rsp+14h] [rbp-34h] BYREF
double v11[6]; // [rsp+18h] [rbp-30h] BYREF

Address(a1, v8);
v9 = 1;
v7 = 8;
Barrier(a2);
Type_struct(1LL, &v7, v8, &v9, &v10);
Barrier(a2);
Type_commit(&v10);
Barrier(a2);
Bcast(0LL, 1LL, v10, 0LL, a2);
Barrier(a2);
Type_free(&v10);
Barrier(a2);
Bcast(a1 + 32, 1LL, 1LL, 0LL, a2);
result = Bcast(a1 + 40, 1LL, 1LL, 0LL, a2);
v5 = *(double *)(a1 + 32);
v11[0] = v5;
if ( a3 > 0 )
{
v6 = 1;
do
{
ran_essl(v11);
++v6;
}
while ( a3 >= v6 );
result = (unsigned int)(int)(v5 * 10000.0);
*(double *)(a1 + 32) = (double)(int)result;
}
return result;
}

original_code:
void comm_vel_samp_cp(VEL_SAMP_CP *vel_samp_cp,int world,int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int i,itemp;
  double temp,qseed;
  int nint = 8;
  int vel_samp_comm;
  int types[1];
  int 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);
  qseed = vel_samp_cp->qseed;
  for(i=1;i<=myid;i++){
    temp=10000.0*ran_essl(&qseed);
    itemp = temp;
  }
  if(myid>0){vel_samp_cp->qseed = (double)itemp;}
}

canonical_original_code:
void comm_vel_samp_cp(struct vel_samp_cp *vel_samp_cp, int world, int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int i; int itemp;
  double temp; double qseed;
  int nint = 8;
  int vel_samp_comm;
  int types[1];
  int 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);
  qseed = vel_samp_cp->qseed;
  for(i=1;i<=myid;i++){
    temp=10000.0*ran_essl(&qseed);
    itemp = temp;
  }
  if(myid>0){vel_samp_cp->qseed = (double)itemp;}
}

variable_types: struct vel_samp_cp { int ivelc_smpl_on; int ivelc_scal_on; int nvc_smpl; int nvcnhc_smpl; int nvc_scal; int iseed; int iauto_vc_scal_opt; double qseed; double vc_scal_tol; double div_scal; } *

variable_types: myid int

variable_types: itemp int

variable_types: temp double

variable_types: qseed double

variable_types: nint int


repo: TuckermanGroup/PINY

decompiled_code:
__int64 __fastcall communicate_cp_info(__int64 a1, __int64 a2, unsigned int a3, int a4)
{
comm_cpcoeffs_info(a1 + 216, a3);
Barrier(a3);
comm_cptherm_info(a1 + 464, a3);
Barrier(a3);
comm_cp_parse_info(a2, a3);
Barrier(a3);
comm_vel_samp_cp(a1 + 8272, a3, a4);
Barrier(a3);
Bcast(a1 + 6420, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 7292, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 2932, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 3804, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 4676, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 5548, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 2508, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 2504, 1LL, 1LL, 0LL, a3);
Bcast(a1 + 2516, 1LL, 1LL, 0LL, a3);
return Barrier(a3);
}

original_code:
void communicate_cp_info(CP *cp,CP_PARSE *cp_parse,int world,int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  comm_cpcoeffs_info(&(cp->cpcoeffs_info),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);
}

canonical_original_code:
void communicate_cp_info(struct cp *cp, struct cp_parse *cp_parse, int world, int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  comm_cpcoeffs_info(&(cp->cpcoeffs_info),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);
}

variable_types: struct cp { struct cpopts { int cp_lda; int cp_sic; int cp_gga; int cp_nonint; int cp_norb; int cp_gauss; int cp_ptens_calc; int cp_init_orthog; int cp_gs; int cp_ngrid_skip; int cp_hess_calc; int zero_cp_vel; int iwrite_coef_binary; int iread_coef_binary; int icheck_perd_size; int icheck_dual_size; int cp_para_opt; int cp_becke; int cp_pw91x; int cp_fila_1x; int cp_fila_2x; int cp_pbe_x; int cp_revpbe_x; int cp_rpbe_x; int cp_xpbe_x; int cp_brx89; int cp_brx2k; int cp_lyp; int cp_lypm1; int cp_pw91c; int cp_pbe_c; int cp_xpbe_c; int cp_tau1_c; int cp_debug_xc; int cp_dual_grid_opt; int cp_isok_opt; double te_ext; double tol_edge_dist; double tol_coef; double *occ_up; double *rocc_sum_up; double *rocc_sum_dn; } cpopts; struct cpcoeffs_info { int pi_beads; int nstate_up; int icmass_unif; int ks_rot_on; int n_ks_rot; int cp_ke_dens_on; int cp_tau_functional; int cp_elf_calc_frq; int cp_laplacian_on; int cp_nfree; int cp_nfree_up; int cp_nfree_dn; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nstate_up_proc; int istate_up_st; int istate_up_end; int cg_reset_flag; int diis_reset_flag; int ncoef; int ncoef_l; int ncoef_l_dens_cp_box; int icoef_start_up; int nstate_ncoef_proc_up; int nstate_ncoef_proc_max_up; int icoef_start_dn; int nstate_ncoef_proc_dn; int nstate_ncoef_proc_max_dn; int *ioff_up; int *ioff_upt; double ecut; double ecut_dens_cp_box; double cp_hess_cut; double pseud_hess_loc; double max_off_diag; double max_diag; double *cmass; double k0_up; } cpcoeffs_info; struct cpcoeffs_pos { double *cre_up; double *cre_dn; double *vcre_up; double *vcre_dn; double *fcre_up; double *fcre_dn; double *cp_hess_re_up; double *cp_hess_im_up; double *cp_hess_re_dn; double *cp_hess_im_dn; double *ksmat_up; double *ksmat_eig_up; double *ksmat_eig_dn; double ks_offset; double *norbmat_up; double *norbmati_up; double *ovmat_eigv_up; double *ovmat_eigv_dn; int icoef_form_up; int ivcoef_form_up; int ifcoef_form_up; int icoef_orth_up; int ivcoef_orth_up; int ifcoef_orth_up; double max_diag; } *cpcoeffs_pos; struct cptherm_info { int num_c_nhc; int num_c_nhc_proc; int num_c_nhc_norm; int len_c_nhc; int nres_c_nhc; int nyosh_c_nhc; int massiv_flag; int istate_nhc_opt; double cp_therm_heat_fact; double dt_nhc; double c_gkt_massiv; double cmass_nhc_massiv; int *icmapup_nhc; int *icmapdn_nhc; double *wdti; double **c_gkt; double **cmass_nhc; } cptherm_info; struct cptherm_pos { double c_nhc_massiv; double **c_nhc; double **vc_nhc; double **fc_nhc; int itherm_form_up; int itherm_form_dn; } *cptherm_pos; struct electronic_properties { double *cp_elf_up; } electronic_properties; struct cpewald { int nktot_sm; int nktot_dens_cp_box; int nktot_cp_mall; int nktot_cp_sm_mall; int nktot_dens_cp_box_mall; int box_rat; double dbox_rat; double gw_gmin; double gw_gmin_dens_cp_box; int *kmax_cp; int *kmax_cp_dens_cp_box; int *kastr_sm; int *kastr_dens_cp_box; int *ibrk1_sm; int *ibrk1_dens_cp_box; double *ak2; double *ak2_dens_cp_box; } cpewald; struct cpconstrnt { double c_tolshake; double c_tolratl; double c_tolnorb; } cpconstrnt; struct pseudo { int n_ang_max; int n_ang_max_gh; int n_ang_max_kb; int n_rad_max; int nsplin_g; int nsplin_g_tot; int num_nl_lst; int nl_cut_on; int n_ang_mall; int nsplin_g_mall; int nvpsnorm_mall; int nlist_mall; int n_interp_pme_dual; int natm_typ_nl; int natm_typ_gh; int ngh; double gmin_true; double gmin_spl; double gmax_spl; double dg_spl; double gga_cut; double nlvps_skin; double alpha_conv_dual; int *n_ang; int *nrad_0; int *nrad_max_l; int *loc_opt; int *ivps_label; int *np_nl; int *np_nl_gh; int **np_nl_rad_str; int **np_nl_rad_end; int *ip_nl; int *ip_nl_rev; int *ip_nl_gh; int *ip_nl_rev_gh; int *map_nl; int np_loc_cp_box; int np_nonloc_cp_box; int np_nonloc_cp_box_kb; int np_nonloc_cp_box_gh; int *ip_loc_cp_box; int *ip_nonloc_cp_box; double *vps0; double *dvps0; double *gzvps; double *gzvps0; double *vpsnorm; double *rcut_nl; double *rgh; double *x0w; double *q_pseud; char *vxc_typ; char *ggax_typ; char *ggac_typ; } pseudo; struct cpscr { struct cpscr_loc { double *vextr; double *vextr_dens_cp_box; double *dvextr; } cpscr_loc; struct cpscr_nonloc { int natm_nls_max; int nlscr_up; int nlscr_dn; double *vnlre_up; double *vnlre_dn; double *dvnlre_x_up; double *dvnlim_x_up; double *dvnlre_x_dn; double *dvnlim_x_dn; double *dvnlre_gxgx_up; double *dvnlre_gygy_up; double *dvnlre_gzgz_up; double *dvnlre_gxgy_up; double *dvnlre_gygz_up; double *dvnlre_gxgz_up; double *dvnlre_gxgx_dn; double *dvnlre_gygy_dn; double *dvnlre_gzgz_dn; double *dvnlre_gxgy_dn; double *dvnlre_gygz_dn; double *dvnlre_gxgz_dn; } cpscr_nonloc; struct cpscr_rho { int iset_map_flag; int iset_map_upack_flag; int iset_map_flag_pme; int iset_map_upack_flag_pme; int *map_dual; int *map_dual_upack; double *v_ks_up; double *v_ks_dn; double *v_ks_tau_up; double *v_ks_tau_dn; double *rho_up; double *rho_dn; double *rhocr_up; double *rhocr_scr; double *rhocr_up_dens_cp_box; double *rhocr_dn; double *rhocr_dn_dens_cp_box; } cpscr_rho; struct cpscr_grho { double *d2_rho_up; double *d2_rho_dn; double *d2_rho_up_store; double *d2_rho_dn_store; double *d_rhox_up; double *d_rhox_dn; double *dm_rhox_up; double *dm_rhox_dn; double *elec_ke_dens_up; double *g_rhor_x; double *g_rhoi_x; double *g2_rhor; double *rhocr_up_st; double *rhocr_dn_st; } cpscr_grho; struct cpscr_ovmat { double *ovlap1; double *ovlap3; double *ovlap5; double *ovlap7; double *state_vec1; double *state_vec2; double *state_vec3; double *state_vec4; double *state_vec5; double *state_vec6; double *state_vec7; } cpscr_ovmat; struct cpscr_wave { double *zfft; int zfft_mall_size; double *cre_up; double *cre_dn; } cpscr_wave; struct cpscr_therm { double *coef_kin; double *sc_cp; } cpscr_therm; struct cpscr_dual_pme { int *iatemp; int **igrid_a; int **igrid_now; double *a_pme; double *frac_a; double *aj; double **mn_a; double **ua; double *bw_r; int nfft_send_big_small; int nfft_recv_big_small; int num_rows_tot; int *ioff_lg_sm; int **joff_sm_lg; } cpscr_dual_pme; struct cpscr_atom_pme { int pme_on; int n_interp; int pme_para_opt; int nlen_pme; int nktot_pme; int nkf1; int ngrid_a; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *bweight_tot; double *bw_r; } cpscr_atom_pme; } cpscr; struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; } communicate; struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; } cp_sclr_fft_pkg3d_sm; struct para_fft_pkg3d cp_para_fft_pkg3d_sm; struct para_fft_pkg3d cp_sclr_fft_pkg3d_dens_cp_box; struct para_fft_pkg3d cp_para_fft_pkg3d_dens_cp_box; struct para_fft_pkg3d cp_sclr_fft_pkg3d_lg; struct para_fft_pkg3d cp_para_fft_pkg3d_lg; struct cp_comm_state_pkg { int num_proc; int myid; int nstate; int nstate_max; int ncoef; int nstate_proc; int nstate_proc_max; int nstate_ncoef_proc_max; int nstate_ncoef_proc; int icoef_start; int comm; int world; int ioff_therm_norm[3]; } cp_comm_state_pkg_up; struct cp_comm_state_pkg cp_comm_state_pkg_dn; struct vel_samp_cp { int ivelc_smpl_on; int ivelc_scal_on; int nvc_smpl; int nvcnhc_smpl; int nvc_scal; int iseed; int iauto_vc_scal_opt; double qseed; double vc_scal_tol; double div_scal; } vel_samp_cp; } *

variable_types: struct cp_parse { int istart_cp; int istate_nhc_opt; int ivc_smpl; int ivc_scale; double cp_mass_tau_def; double cp_mass_tau; double cp_tau_nhc_def; double cp_tau_nhc; double cp_ecut_def; double cp_mass_cut_def; double cp_ecut_dual_grid_def; double cp_ecut_dual_grid; } *

variable_types: world int

return_type: void

user_defined_types: struct cp { struct cpopts cpopts; struct cpcoeffs_info cpcoeffs_info; struct cpcoeffs_pos *cpcoeffs_pos; struct cptherm_info cptherm_info; struct cptherm_pos *cptherm_pos; struct electronic_properties electronic_properties; struct cpewald cpewald; struct cpconstrnt cpconstrnt; struct pseudo pseudo; struct cpscr cpscr; struct communicate communicate; struct para_fft_pkg3d cp_sclr_fft_pkg3d_sm; struct para_fft_pkg3d cp_para_fft_pkg3d_sm; struct para_fft_pkg3d cp_sclr_fft_pkg3d_dens_cp_box; struct para_fft_pkg3d cp_para_fft_pkg3d_dens_cp_box; struct para_fft_pkg3d cp_sclr_fft_pkg3d_lg; struct para_fft_pkg3d cp_para_fft_pkg3d_lg; struct cp_comm_state_pkg cp_comm_state_pkg_up; struct cp_comm_state_pkg cp_comm_state_pkg_dn; struct vel_samp_cp vel_samp_cp; }

user_defined_types: struct cpscr { struct cpscr_loc cpscr_loc; struct cpscr_nonloc cpscr_nonloc; struct cpscr_rho cpscr_rho; struct cpscr_grho cpscr_grho; struct cpscr_ovmat cpscr_ovmat; struct cpscr_wave cpscr_wave; struct cpscr_therm cpscr_therm; struct cpscr_dual_pme cpscr_dual_pme; struct cpscr_atom_pme cpscr_atom_pme; }


decompiled_code:
__int64 __fastcall comm_cpconstrnt(__int64 a1, unsigned int a2)
{
int v3; // [rsp+0h] [rbp-28h] BYREF
char v4[4]; // [rsp+4h] [rbp-24h] BYREF
int v5; // [rsp+8h] [rbp-20h] BYREF
int v6[7]; // [rsp+Ch] [rbp-1Ch] BYREF

Address(a1, v4);
v5 = 1;
v3 = 3;
Barrier(a2);
Type_struct(1LL, &v3, v4, &v5, v6);
Barrier(a2);
Type_commit(v6);
Barrier(a2);
Bcast(0LL, 1LL, (unsigned int)v6[0], 0LL, a2);
Barrier(a2);
return Type_free(v6);
}

canonical_decompiled_code:
__int64 __fastcall func0(__int64 a1, unsigned int a2)
{
int v3; // [rsp+0h] [rbp-28h] BYREF
char v4[4]; // [rsp+4h] [rbp-24h] BYREF
int v5; // [rsp+8h] [rbp-20h] BYREF
int v6[7]; // [rsp+Ch] [rbp-1Ch] BYREF

Address(a1, v4);
v5 = 1;
v3 = 3;
Barrier(a2);
Type_struct(1LL, &v3, v4, &v5, v6);
Barrier(a2);
Type_commit(v6);
Barrier(a2);
Bcast(0LL, 1LL, (unsigned int)v6[0], 0LL, a2);
Barrier(a2);
return Type_free(v6);
}

original_code:
void comm_cpconstrnt(CPCONSTRNT *cpconstrnt,int world)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int nscal_cpconstrnt = 3;
  int cpconstrnt_comm;
  int types[1];
  int 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);
}

canonical_original_code:
void comm_cpconstrnt(struct cpconstrnt *cpconstrnt, int world)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int nscal_cpconstrnt = 3;
  int cpconstrnt_comm;
  int types[1];
  int 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);
}

variable_types: struct cpconstrnt { double c_tolshake; double c_tolratl; double c_tolnorb; } *

variable_types:
types
int [1]

variable_types:
displs
int [1]

variable_types:
blockcounts
int [1]


decompiled_code:
__int64 __fastcall comm_pseudo(_QWORD *a1, unsigned int a2, int a3)
{
if ( a3 )
{
a1[54] = cmalloc(50LL);
a1[55] = cmalloc(50LL);
a1[56] = cmalloc(50LL);
}
Barrier(a2);
Bcast(a1[54], 50LL, 1LL, 0LL, a2);
Bcast(a1[55], 50LL, 1LL, 0LL, a2);
Bcast(a1[56], 50LL, 1LL, 0LL, a2);
Bcast(a1 + 12, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 14, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 6, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 2, 1LL, 1LL, 0LL, a2);
Bcast((char *)a1 + 28, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 13, 1LL, 1LL, 0LL, a2);
return Barrier(a2);
}

canonical_decompiled_code:
__int64 __fastcall func1(_QWORD *a1, unsigned int a2, int a3)
{
if ( a3 )
{
a1[54] = cmalloc(50LL);
a1[55] = cmalloc(50LL);
a1[56] = cmalloc(50LL);
}
Barrier(a2);
Bcast(a1[54], 50LL, 1LL, 0LL, a2);
Bcast(a1[55], 50LL, 1LL, 0LL, a2);
Bcast(a1[56], 50LL, 1LL, 0LL, a2);
Bcast(a1 + 12, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 14, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 6, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 2, 1LL, 1LL, 0LL, a2);
Bcast((char *)a1 + 28, 1LL, 1LL, 0LL, a2);
Bcast(a1 + 13, 1LL, 1LL, 0LL, a2);
return Barrier(a2);
}

original_code:
void comm_pseudo(PSEUDO *pseudo,int world,int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
    if(myid!=0){
      pseudo->vxc_typ = (char *)cmalloc(50*sizeof(char));
      pseudo->ggax_typ = (char *)cmalloc(50*sizeof(char));
      pseudo->ggac_typ = (char *)cmalloc(50*sizeof(char));
    }
    Barrier(world);
    Bcast(&(pseudo->vxc_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->ggax_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->ggac_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->gga_cut),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);
}

canonical_original_code:
void comm_pseudo(struct pseudo *pseudo, int world, int myid)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
    if(myid!=0){
      pseudo->vxc_typ = (char *)cmalloc(50*sizeof(char));
      pseudo->ggax_typ = (char *)cmalloc(50*sizeof(char));
      pseudo->ggac_typ = (char *)cmalloc(50*sizeof(char));
    }
    Barrier(world);
    Bcast(&(pseudo->vxc_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->ggax_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->ggac_typ[0]),50,MPI_CHAR,0,world);
    Bcast(&(pseudo->gga_cut),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);
}

variable_types: struct pseudo { int n_ang_max; int n_ang_max_gh; int n_ang_max_kb; int n_rad_max; int nsplin_g; int nsplin_g_tot; int num_nl_lst; int nl_cut_on; int n_ang_mall; int nsplin_g_mall; int nvpsnorm_mall; int nlist_mall; int n_interp_pme_dual; int natm_typ_nl; int natm_typ_gh; int ngh; double gmin_true; double gmin_spl; double gmax_spl; double dg_spl; double gga_cut; double nlvps_skin; double alpha_conv_dual; int *n_ang; int *nrad_0; int *nrad_max_l; int *loc_opt; int *ivps_label; int *np_nl; int *np_nl_gh; int **np_nl_rad_str; int **np_nl_rad_end; int *ip_nl; int *ip_nl_rev; int *ip_nl_gh; int *ip_nl_rev_gh; int *map_nl; int np_loc_cp_box; int np_nonloc_cp_box; int np_nonloc_cp_box_kb; int np_nonloc_cp_box_gh; int *ip_loc_cp_box; int *ip_nonloc_cp_box; double *vps0; double *dvps0; double *gzvps; double *gzvps0; double *vpsnorm; double *rcut_nl; double *rgh; double *x0w; double *q_pseud; char *vxc_typ; char *ggax_typ; char *ggac_typ; } *


decompiled_code:
__int64 __fastcall comm_cpopts_data(__int64 a1, unsigned int a2)
{
int v3; // [rsp+0h] [rbp-28h] BYREF
char v4[4]; // [rsp+4h] [rbp-24h] BYREF
int v5; // [rsp+8h] [rbp-20h] BYREF
int v6[7]; // [rsp+Ch] [rbp-1Ch] BYREF

Address(a1 + 160, v4);
v5 = 1;
v3 = 3;
Barrier(a2);
Type_struct(1LL, &v3, v4, &v5, v6);
Barrier(a2);
Type_commit(v6);
Barrier(a2);
Bcast(0LL, 1LL, (unsigned int)v6[0], 0LL, a2);
Barrier(a2);
return Type_free(v6);
}

canonical_decompiled_code:
__int64 __fastcall func2(__int64 a1, unsigned int a2)
{
int v3; // [rsp+0h] [rbp-28h] BYREF
char v4[4]; // [rsp+4h] [rbp-24h] BYREF
int v5; // [rsp+8h] [rbp-20h] BYREF
int v6[7]; // [rsp+Ch] [rbp-1Ch] BYREF

Address(a1 + 160, v4);
v5 = 1;
v3 = 3;
Barrier(a2);
Type_struct(1LL, &v3, v4, &v5, v6);
Barrier(a2);
Type_commit(v6);
Barrier(a2);
Bcast(0LL, 1LL, (unsigned int)v6[0], 0LL, a2);
Barrier(a2);
return Type_free(v6);
}

original_code:
void comm_cpopts_data(CPOPTS *cpopts,int world)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int nscal_cpopts = 3;
  int cpopts_data_comm;
  int types[1];
  int displs[1];
  int blockcounts[1];
  int count;
  Address(&(cpopts->te_ext),&displs[0]);
  types[0] = MPI_DOUBLE;
  blockcounts[0] = nscal_cpopts;
  Barrier(world);
  Type_struct(1,blockcounts,displs,types,&cpopts_data_comm);
  Barrier(world);
  Type_commit(&cpopts_data_comm);
  Barrier(world);
  Bcast(MPI_BOTTOM,1,cpopts_data_comm,0,world);
  Barrier(world);
  Type_free(&cpopts_data_comm);
}

canonical_original_code:
void comm_cpopts_data(struct cpopts *cpopts, int world)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int nscal_cpopts = 3;
  int cpopts_data_comm;
  int types[1];
  int displs[1];
  int blockcounts[1];
  int count;
  Address(&(cpopts->te_ext),&displs[0]);
  types[0] = MPI_DOUBLE;
  blockcounts[0] = nscal_cpopts;
  Barrier(world);
  Type_struct(1,blockcounts,displs,types,&cpopts_data_comm);
  Barrier(world);
  Type_commit(&cpopts_data_comm);
  Barrier(world);
  Bcast(MPI_BOTTOM,1,cpopts_data_comm,0,world);
  Barrier(world);
  Type_free(&cpopts_data_comm);
}

variable_types: struct cpopts { int cp_lda; int cp_sic; int cp_gga; int cp_nonint; int cp_norb; int cp_gauss; int cp_ptens_calc; int cp_init_orthog; int cp_gs; int cp_ngrid_skip; int cp_hess_calc; int zero_cp_vel; int iwrite_coef_binary; int iread_coef_binary; int icheck_perd_size; int icheck_dual_size; int cp_para_opt; int cp_becke; int cp_pw91x; int cp_fila_1x; int cp_fila_2x; int cp_pbe_x; int cp_revpbe_x; int cp_rpbe_x; int cp_xpbe_x; int cp_brx89; int cp_brx2k; int cp_lyp; int cp_lypm1; int cp_pw91c; int cp_pbe_c; int cp_xpbe_c; int cp_tau1_c; int cp_debug_xc; int cp_dual_grid_opt; int cp_isok_opt; double te_ext; double tol_edge_dist; double tol_coef; double *occ_up; double *rocc_sum_up; double *rocc_sum_dn; } *

variable_types: count int


decompiled_code:
__int64 __fastcall communicate_cp_data(__int64 a1, __int64 a2, __int64 a3, unsigned int a4, int a5)
{
comm_cpconstrnt(a1 + 824, a4);
Barrier(a4);
comm_pseudo((_QWORD *)(a1 + 848), a4, a5);
Barrier(a4);
comm_cpopts_data(a1, a4);
return Barrier(a4);
}

canonical_decompiled_code:
__int64 __fastcall func3(__int64 a1, __int64 a2, __int64 a3, unsigned int a4, int a5)
{
func0(a1 + 824, a4);
Barrier(a4);
func1((_QWORD *)(a1 + 848), a4, a5);
Barrier(a4);
func2(a1, a4);
return Barrier(a4);
}

original_code:
void communicate_cp_data(CP *cp,int natm_mall,int natm_typ_mall,
                                     int world,int myid)
   {
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
   comm_cpconstrnt(&(cp->cpconstrnt),world); Barrier(world);
   comm_pseudo(&(cp->pseudo),world,myid); Barrier(world);
   comm_cpopts_data(&(cp->cpopts),world); Barrier(world);
    }

canonical_original_code:
void communicate_cp_data(struct cp *cp, int natm_mall, int natm_typ_mall, int world, int myid)
   {
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
   comm_cpconstrnt(&(cp->cpconstrnt),world); Barrier(world);
   comm_pseudo(&(cp->pseudo),world,myid); Barrier(world);
   comm_cpopts_data(&(cp->cpopts),world); Barrier(world);
    }

user_defined_types: struct cpopts { int cp_lda; int cp_sic; int cp_gga; int cp_nonint; int cp_norb; int cp_gauss; int cp_ptens_calc; int cp_init_orthog; int cp_gs; int cp_ngrid_skip; int cp_hess_calc; int zero_cp_vel; int iwrite_coef_binary; int iread_coef_binary; int icheck_perd_size; int icheck_dual_size; int cp_para_opt; int cp_becke; int cp_pw91x; int cp_fila_1x; int cp_fila_2x; int cp_pbe_x; int cp_revpbe_x; int cp_rpbe_x; int cp_xpbe_x; int cp_brx89; int cp_brx2k; int cp_lyp; int cp_lypm1; int cp_pw91c; int cp_pbe_c; int cp_xpbe_c; int cp_tau1_c; int cp_debug_xc; int cp_dual_grid_opt; int cp_isok_opt; double te_ext; double tol_edge_dist; double tol_coef; double *occ_up; double *rocc_sum_up; double *rocc_sum_dn; }

user_defined_types: struct cpcoeffs_info { int pi_beads; int nstate_up; int icmass_unif; int ks_rot_on; int n_ks_rot; int cp_ke_dens_on; int cp_tau_functional; int cp_elf_calc_frq; int cp_laplacian_on; int cp_nfree; int cp_nfree_up; int cp_nfree_dn; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nstate_up_proc; int istate_up_st; int istate_up_end; int cg_reset_flag; int diis_reset_flag; int ncoef; int ncoef_l; int ncoef_l_dens_cp_box; int icoef_start_up; int nstate_ncoef_proc_up; int nstate_ncoef_proc_max_up; int icoef_start_dn; int nstate_ncoef_proc_dn; int nstate_ncoef_proc_max_dn; int *ioff_up; int *ioff_upt; double ecut; double ecut_dens_cp_box; double cp_hess_cut; double pseud_hess_loc; double max_off_diag; double max_diag; double *cmass; double k0_up; }

user_defined_types: struct cptherm_info { int num_c_nhc; int num_c_nhc_proc; int num_c_nhc_norm; int len_c_nhc; int nres_c_nhc; int nyosh_c_nhc; int massiv_flag; int istate_nhc_opt; double cp_therm_heat_fact; double dt_nhc; double c_gkt_massiv; double cmass_nhc_massiv; int *icmapup_nhc; int *icmapdn_nhc; double *wdti; double **c_gkt; double **cmass_nhc; }

user_defined_types: struct electronic_properties { double *cp_elf_up; }

user_defined_types: struct cpewald { int nktot_sm; int nktot_dens_cp_box; int nktot_cp_mall; int nktot_cp_sm_mall; int nktot_dens_cp_box_mall; int box_rat; double dbox_rat; double gw_gmin; double gw_gmin_dens_cp_box; int *kmax_cp; int *kmax_cp_dens_cp_box; int *kastr_sm; int *kastr_dens_cp_box; int *ibrk1_sm; int *ibrk1_dens_cp_box; double *ak2; double *ak2_dens_cp_box; }

user_defined_types: struct cpconstrnt { double c_tolshake; double c_tolratl; double c_tolnorb; }

user_defined_types: struct pseudo { int n_ang_max; int n_ang_max_gh; int n_ang_max_kb; int n_rad_max; int nsplin_g; int nsplin_g_tot; int num_nl_lst; int nl_cut_on; int n_ang_mall; int nsplin_g_mall; int nvpsnorm_mall; int nlist_mall; int n_interp_pme_dual; int natm_typ_nl; int natm_typ_gh; int ngh; double gmin_true; double gmin_spl; double gmax_spl; double dg_spl; double gga_cut; double nlvps_skin; double alpha_conv_dual; int *n_ang; int *nrad_0; int *nrad_max_l; int *loc_opt; int *ivps_label; int *np_nl; int *np_nl_gh; int **np_nl_rad_str; int **np_nl_rad_end; int *ip_nl; int *ip_nl_rev; int *ip_nl_gh; int *ip_nl_rev_gh; int *map_nl; int np_loc_cp_box; int np_nonloc_cp_box; int np_nonloc_cp_box_kb; int np_nonloc_cp_box_gh; int *ip_loc_cp_box; int *ip_nonloc_cp_box; double *vps0; double *dvps0; double *gzvps; double *gzvps0; double *vpsnorm; double *rcut_nl; double *rgh; double *x0w; double *q_pseud; char *vxc_typ; char *ggax_typ; char *ggac_typ; }

user_defined_types: struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; }

user_defined_types: struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; }

user_defined_types: struct cp_comm_state_pkg { int num_proc; int myid; int nstate; int nstate_max; int ncoef; int nstate_proc; int nstate_proc_max; int nstate_ncoef_proc_max; int nstate_ncoef_proc; int icoef_start; int comm; int world; int ioff_therm_norm[3]; }

user_defined_types: struct vel_samp_cp { int ivelc_smpl_on; int ivelc_scal_on; int nvc_smpl; int nvcnhc_smpl; int nvc_scal; int iseed; int iauto_vc_scal_opt; double qseed; double vc_scal_tol; double div_scal; }

user_defined_types: struct cpcoeffs_pos { double *cre_up; double *cre_dn; double *vcre_up; double *vcre_dn; double *fcre_up; double *fcre_dn; double *cp_hess_re_up; double *cp_hess_im_up; double *cp_hess_re_dn; double *cp_hess_im_dn; double *ksmat_up; double *ksmat_eig_up; double *ksmat_eig_dn; double ks_offset; double *norbmat_up; double *norbmati_up; double *ovmat_eigv_up; double *ovmat_eigv_dn; int icoef_form_up; int ivcoef_form_up; int ifcoef_form_up; int icoef_orth_up; int ivcoef_orth_up; int ifcoef_orth_up; double max_diag; }

user_defined_types: struct cptherm_pos { double c_nhc_massiv; double **c_nhc; double **vc_nhc; double **fc_nhc; int itherm_form_up; int itherm_form_dn; }

user_defined_types: struct cpscr_loc { double *vextr; double *vextr_dens_cp_box; double *dvextr; }

user_defined_types: struct cpscr_nonloc { int natm_nls_max; int nlscr_up; int nlscr_dn; double *vnlre_up; double *vnlre_dn; double *dvnlre_x_up; double *dvnlim_x_up; double *dvnlre_x_dn; double *dvnlim_x_dn; double *dvnlre_gxgx_up; double *dvnlre_gygy_up; double *dvnlre_gzgz_up; double *dvnlre_gxgy_up; double *dvnlre_gygz_up; double *dvnlre_gxgz_up; double *dvnlre_gxgx_dn; double *dvnlre_gygy_dn; double *dvnlre_gzgz_dn; double *dvnlre_gxgy_dn; double *dvnlre_gygz_dn; double *dvnlre_gxgz_dn; }

user_defined_types: struct cpscr_rho { int iset_map_flag; int iset_map_upack_flag; int iset_map_flag_pme; int iset_map_upack_flag_pme; int *map_dual; int *map_dual_upack; double *v_ks_up; double *v_ks_dn; double *v_ks_tau_up; double *v_ks_tau_dn; double *rho_up; double *rho_dn; double *rhocr_up; double *rhocr_scr; double *rhocr_up_dens_cp_box; double *rhocr_dn; double *rhocr_dn_dens_cp_box; }

user_defined_types: struct cpscr_grho { double *d2_rho_up; double *d2_rho_dn; double *d2_rho_up_store; double *d2_rho_dn_store; double *d_rhox_up; double *d_rhox_dn; double *dm_rhox_up; double *dm_rhox_dn; double *elec_ke_dens_up; double *g_rhor_x; double *g_rhoi_x; double *g2_rhor; double *rhocr_up_st; double *rhocr_dn_st; }

user_defined_types: struct cpscr_ovmat { double *ovlap1; double *ovlap3; double *ovlap5; double *ovlap7; double *state_vec1; double *state_vec2; double *state_vec3; double *state_vec4; double *state_vec5; double *state_vec6; double *state_vec7; }

user_defined_types: struct cpscr_wave { double *zfft; int zfft_mall_size; double *cre_up; double *cre_dn; }

user_defined_types: struct cpscr_therm { double *coef_kin; double *sc_cp; }

user_defined_types: struct cpscr_dual_pme { int *iatemp; int **igrid_a; int **igrid_now; double *a_pme; double *frac_a; double *aj; double **mn_a; double **ua; double *bw_r; int nfft_send_big_small; int nfft_recv_big_small; int num_rows_tot; int *ioff_lg_sm; int **joff_sm_lg; }

user_defined_types: struct cpscr_atom_pme { int pme_on; int n_interp; int pme_para_opt; int nlen_pme; int nktot_pme; int nkf1; int ngrid_a; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *bweight_tot; double *bw_r; }


decompiled_code:
__int64 __fastcall energy_control(__int64 a1, __int64 a2, __int64 a3)
{
energy_control_initial();
energy_control_inter_real(a1, a2, a3);
energy_control_inter_recip(a1, a2, a3);
energy_control_surf(a1, a2, a3);
energy_control_intra(a1, a2, a3);
return energy_control_final(a1, a2, a3);
}

canonical_decompiled_code:
__int64 __fastcall func0(__int64 a1, __int64 a2, __int64 a3)
{
energy_control_initial();
energy_control_inter_real(a1, a2, a3);
energy_control_inter_recip(a1, a2, a3);
energy_control_surf(a1, a2, a3);
energy_control_intra(a1, a2, a3);
return energy_control_final(a1, a2, a3);
}

original_code:
void energy_control(CLASS *class, BONDED *bonded,
                    GENERAL_DATA *general_data)
  {
  int iii,i;
  double pvten_temp[10];
  int np_forc = class->communicate.np_forc;
  int myid = class->communicate.myid;
  int comm_forc = class->communicate.comm_forc;
  energy_control_initial(class,bonded,general_data);
  energy_control_inter_real(class,bonded,general_data);
  energy_control_inter_recip(class,bonded,general_data);
  energy_control_surf(class,bonded,general_data);
  energy_control_intra(class,bonded,general_data);
  energy_control_final(class,bonded,general_data);
    }

canonical_original_code:
void energy_control(struct class *class, struct bonded *bonded, struct general_data *general_data)
  {
  int iii; int i;
  double pvten_temp[10];
  int np_forc = class->communicate.np_forc;
  int myid = class->communicate.myid;
  int comm_forc = class->communicate.comm_forc;
  energy_control_initial(class,bonded,general_data);
  energy_control_inter_real(class,bonded,general_data);
  energy_control_inter_recip(class,bonded,general_data);
  energy_control_surf(class,bonded,general_data);
  energy_control_intra(class,bonded,general_data);
  energy_control_final(class,bonded,general_data);
    }

variable_types: struct class { struct clatoms_info { int natm_tot; int pi_beads; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nfree; int nfree_pimd; int nchrg; int pi_beads_full_ter; int pi_beads_res_ter; int pi_beads_full_tra; int pi_beads_res_tra; int cg_reset_flag; int natm_mall; int nchrg_mall; int hess_calc; int natm_proc; int N_H2; int i_H2_start; int nab_initio; int myatm_start; double gamma_adb; double wght_pimd; double pi_temperature; double pi_beads_full_ter_wght; double pi_beads_res_ter_wght; double pi_beads_full_tra_wght; double pi_beads_res_tra_wght; double rcut_spread; double mass_sc_fact; int *ip_lab; int *ichrg; int *cp_vlnc_up; int *cp_atm_flag; double *mass; double *q; double *alp_pol; double *b_neut; double *roll_sc; double *text_atm; double *text_mol; double *xold; double *prekf; double *xmod; double alp_ewd; } clatoms_info; struct clatoms_tran { int pi_beads_proc; int pi_atm_proc; int pi_atm_proc_use; int pi_proc_rem; int nwork; int *sendcounts; int *senddspls; int *ifax; double *rat1_stag; double *path_eig; double *work; double *work3; double *x_trans; double *x_temp; double *xt_temp; } clatoms_tran; struct clatoms_pos { double *mass; double *x; double *vx; double *fx; double *fxt; double *fxm; double *hess_xx; } *clatoms_pos; struct ghost_atoms { int nghost_tot; int natm_comp_max; int nghost_mall; int nghost_old; int ncomp_mall; int ncomp_old; int *ighost_map; int *natm_comp; int **iatm_comp; double **coef; } ghost_atoms; struct atommaps { int nmol_typ; int nres_typ; int natm_typ; int nfreeze; int nfreeze_mall; int natm_typ_mall; int nres_typ_max; int nres_max; int nres_tot; int nres_sum; int pimd_freez_typ; char (*atm_typ)[50]; char (*res_typ)[50]; char (*mol_typ)[50]; int *nmol_jmol_typ; int *nres_1mol_jmol_typ; int *jatm_jmol_typ_strt; int *jres_jmol_typ_strt; int *ires_typ_jres_jmol_typ; int *jatm_jres_1mol_jmol_typ_strt; int *natm_1mol_jmol_typ; int *natm_jres_jmol_typ; int *nfree_1mol_jmol_typ; int *nfree_jres_jmol_typ; int *icons_jmol_typ; int *icons_jres_jmol_typ; int *natm_jmol_typ; int *iatm_mol_typ; int *iatm_res_typ; int *iatm_atm_typ; int *iatm_atm_typ_nl; int *iatm_atm_typ_nl_rev; int *imap_atm_typ_nl; int *imap_atm_typ_nl_gh; int *iatm_mol_num; int *iatm_proc_num; int *iatm_res_num; int *ighost_flag; int *freeze_flag; int *freeze_map; int *atom_label; int *cp_atm_lst; } atommaps; struct therm_info { int num_nhc; int len_nhc; int nres_nhc; int nyosh_nhc; int therm_typ; int num_nhc_proc; int num_nhc_share; int mytherm_start; double dt_nhc; int *inhc_x; int *itherm_nshare; double *ditherm_nshare_i; int *map_share; double *text_nhc; double *wdti; double **mass_nhc; } therm_info_class; struct therm_info therm_info_bead; struct therm_pos { double **x_nhc; double x_nhc_tot; } therm_class; struct therm_pos *therm_bead; struct vel_samp_class { int ivel_smpl_on; int ivel_scale_on; int nvx_smpl; int nvx_scale; int nvnhc_smpl; int iseed; double qseed; } vel_samp_class; struct energy_ctrl { int pme_on; int int_res_ter; int isep_vvdw; int iswit_vdw; int block_std_on; int iget_pe_real_inter_freq; int iget_pe_real_inter; int itime; int iget_full_inter; int iget_full_intra; int iget_full_pimd; } energy_ctrl; struct nbr_list { int iver; int ilnk; int nolst; int brnch_root_list_opt; double *x0; struct verlist { int iver_init; int iver_fill; int nolst_ver_update; int jver_pad; int nmem_min_lst; int nver_lst; int nver_lst_res; int nver_lst_now; int nver_lst_now_res; int *nter; int *jter; int *jver_off; int *nter_res; int *jter_res; int *jver_off_res; double mem_safe; } verlist; struct lnklist { int ilnk_init; int lnk_for_odd; int ncell_div_avg; int lnk_excl_safe; int lnk_vol_safe; int ncell_a; int natm_cell_max; int lnk_list_dim; int nshft_lnk; int nshft_lnk_res; double vol_lnk_map; double rcut_max; int *lnk_list; int *ishft_a; int *iexl_chk; int *ishft_a_res; int *iexl_chk_res; int *natm_cell; double *shft_wght; double *shft_wght_res; double *hmat_lnk; } lnklist; struct brnch_root { int nbrnch_tot; int nroot_tot; int natm_add_tot; int nbrnch_root_max; double brnch_root_dist_max; double cutdif_min_brnch_root; double cutdif_min_brnch_brnch; double cutdif_min_brnch_root_res; double cutdif_min_brnch_brnch_res; double r2_nocheck_dist; double r2_nocheck_dist_res; double cutskin_bb_min; double cutskin_bb_min_res; int *brnch_atm_list; int *brnch_atm_root; int *root_atm_list; int *root_atm_map; int *brnch_atm_map; int *nbrnch_of_root_big; int *nbrnch_of_root; int **ibrnch_of_root; int *natm_add; int *iatm_add; int *iatm_add_off; } brnch_root; } nbr_list; struct interact { int nsplin; int iswit_vdw; int dielectric_opt; int ishave_opt; int nter_typ; int nsplin_tot; int ninter_mall; int nsplin_mall_tot; int *inter_map_index; double dielectric_rheal; double dielectric_cut; double dielectric_eps; double brnch_root_skin; double skin; double brnch_root_cut; double rheal_res; double pten_inter_guess; double pten_kin_guess; double clong; double clong_res; double spread_now; double spread_lnk; double brnch_root_skin_lnk; double cutoff_max; double *cutoff; double *cutoff_res; double *cutti; double *cutskin; double *cutskin_res; double *cutskin_root; double *cutskin_root_res; double *vcut_coul; double *rmin_spl; double *dr_spl; double *cv0; double *cdv0; double *cv0_c; double *cdv0_c; } interact; struct int_scr { double v_lnv; double *x; double *vx; double *gx; double **x_nhc; double *vgmat; double *x_vol_nhc; double *sc; double *sc_temp; double *atm_kin; double *step_up; struct therm_scr { double *sc; double *atm_kin; } *therm_scr; } int_scr; struct ewd_scr { double *q; double *x; double *fx; double *heli; double *cossc; double *fx2; double *temp; double *helr_now; } ewd_scr; struct for_scr { int nlen; int nsplin_t; int num_brk; int intact; double wght_lnk; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double wght_pimd; int *j_indext; int *i_indext2; int *j_lnk; int *j_index; int *num_brk_i; int *iexcl; int *index_atm; } for_scr; double tot_memory; struct part_mesh { int pme_on; int kmax_pme; int n_interp; int pme_res_on; int kmax_pme_res; int n_interp_res; int pme_para_opt; int nlen_pme; int nktot_pme; int ngrid_a; int nktot_pme_res; int ngrid_a_res; int ninterp_mall; int ninterp_tot_mall; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double ecut; double ecut_res; double *bweight_tot_res; double *bweight_tot; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; } part_mesh; struct surface { int isurf_on; int natm_typ; int nsplin_surf; int nsplin_tot; double zheal; double surface_height; double *surface_pot; double *surface_forc; double *zcut_off; double *dz_spl; double *dzi_spl; double *zmin_spl; char surface_type[50]; } surface; struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; } communicate; struct class_comm_forc_pkg { int num_proc; int myid; int myatm_start; int mytherm_start; int *displs_atm; int *displs_therm; int comm; int world; double dbl_num_proc; struct class_plimpton_ind { int num_proc_source; int num_proc_target; int myid_source; int myid_target; int natoms_tot; int *index_src; int *index_src_even; int *index_src_odd; int *index_trg; int *index_trg_even; int *index_trg_odd; int *displs_atm_trg; int *displs_atm_src; int *src_odd_end; int *src_even_end; int *trg_odd_end; int *trg_even_end; int *src_odd_begin; int *src_even_begin; int *trg_odd_begin; int *trg_even_begin; int my_src_odd_counts; int my_src_even_counts; int my_trg_odd_counts; int my_trg_even_counts; int *my_src_odd; int *my_src_even; int *my_trg_odd; int *my_trg_even; int **jmax; int *jmin; int **imax; int source; int target; } plimpton_ind; } class_comm_forc_pkg; } *

variable_types: struct bonded { struct bond { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbond_pow_mall; int nbond_typ_pow_mall; int nbond_con_mall; int nbond_typ_con_mall; int block_pow_on; int ncon_tot; int ncon_max; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_con_size; int *iblock_con_conflict_1; double *eq_pow; double *eq_pow_res; double *c_0; double *dc_0; double *al_con; double *eq_con; } bond; struct grp_bond_con { int num_33; int num_21; int num_43; int ntyp_33; int num_23; int ntyp_23; int num_46; int ntyp_46; int max_iter; int ngrp_21_mall; int ngrp_33_mall; int ngrp_43_mall; int ngrp_23_mall; int ngrp_46_mall; int ngrp_typ_21_mall; int ngrp_typ_33_mall; int ngrp_typ_43_mall; int ngrp_typ_23_mall; int ngrp_typ_46_mall; int num_21_tot; double tol; int *j1_33; int *j1_21; int *j2_43; int *jtyp_33; int *j1_23; int *jtyp_23; int *j1_46; int *jtyp_46; double **al_33; double **al_23; double **al_21; double **eq_21; double **al_46; int ncons_gather_tot; int ncons_gather; int ncons_gather_max; int *ind_gather_fwd; int *ind_gather_bck; int *ind_gather_scr; } grp_bond_con; struct grp_bond_watts { int num_33; int num_33_tot; int ntyp_33; int ngrp_33_mall; int ngrp_typ_33_mall; int *j1_33; int *jtyp_33; double *cos_thet0_2; double **eq_33; double **c_0_33; double **c_4_33; double **dc_0_33; double **dc_4_33; } grp_bond_watts; struct constrnt { int iconstrnt; int iroll; int max_iter; double tolshake; double tolratl; } constrnt; struct bond_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; double rmin; double rmax; char *file; double *hist; } bond_free; struct bend { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbend_pow_mall; int nbend_typ_pow_mall; int nbend_con_mall; int nbend_typ_con_mall; int block_pow_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *eq_pow; double *c_0; double *s_0; double *dc_0; double *ds_0; double *al_con; double *eq_con; } bend; struct bend_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; char *file; double *hist; } bend_free; struct bend_bnd { int num; int ntyp; int nbend_bnd_mall; int nbend_bnd_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; int *iblock_conflict_3; double *eq_bond; double *eq_bend; double *cbond_0; double *dcbond_0; double *cbend_0; double *sbend_0; double *dcbend_0; double *dsbend_0; } bend_bnd; struct tors { int npow; int ntyp_pow; int nimpr; int ncon; int ntyp_con; int ntors_pow_mall; int ntors_typ_pow_mall; int ntors_con_mall; int ntors_typ_con_mall; int block_pow_on; int block_con_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *c_0; double *s_0; double *dc_0; double *ds_0; double *eq_pow; double *al_con; double *eq_con; } tors; struct tors_free { int num; int npow; int nhist; int j1[3]; double fk; double eq[3]; double del; char *file; double *hist; double **hist_2d; } tors_free; struct rbar_sig_free { int nfree; int nhist_bar; int iopt; int *j1; double fk_bar; double fk_sigma; double eq_bar; double eq_sigma; double del_bar; double rmin; double smin; double rnfree; double **hist; double **hist_rn; char *file; } rbar_sig_free; struct onfo { int num; int ntyp; int nonfo_mall; int nonfo_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; double *feps; double *s6; double *sc; } onfo; struct ecor { int nsplin; int num; int block_on; int nblock; int nktot_res; int necor_mall; double alp_ewd; double ecut; double rmin_spl; double rmax_spl; double dr_spl; int *j1; int *iblock_size; int *iblock_conflict_1; double *cv0; } ecor; struct excl { int nlst; int nlst_root; int num_cp; int *num; int *j; int *j_off; int *j1_cp; } excl; struct intra_scr { int nlen; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double int_res_inter; int *iatm_typ; int *jatm_typ; double *vpot; double *p11; double *p21; double *p31; double *x1; double *x2; double *x3; double *x4; double *x5; double *x6; double *x7; double *x8; double *fx1; double *fx2; double *fx3; double *fx4; double *dx12; double *dx13; double *dx23; double *dx42; double *dx43; double *dx56; double *dx57; double *dx67; double *dx86; double *dx87; double *c_0; double *dc_0; double *ds_0; double *s_0; double *eq; double *m1; double *vx1; double *vx2; double *sc_1; double *sc; double *q1; double *rmin; double *dri; double *vcut_coul; double *del_r; double *swit; double *cutoff_res; } intra_scr; } *

variable_types: struct general_data { struct simopts { int md; int pimd; int minimize; int cp; int cp_pimd; int cp_wave; int cp_wave_pimd; int cp_wave_min_pimd; int cp_min; int cp_wave_min; int debug; int debug_pimd; int debug_cp; int debug_cp_pimd; int pi_beads; int pi_md_typ; int initial_spread_opt; int anneal_opt; double ann_rate; double ann_start_temp; double ann_target_temp; } simopts; struct minopts { int min_std; int min_cg; int min_diis; int diis_hist_len; int cp_min_std; int cp_min_cg; int cp_min_diis; int cp_diis_hist_len; int cp_cg_line_min_len; int min_atm_com_fix_opt; double tol_coef; double tol_atom; } minopts; struct ensopts { int nve; } ensopts; struct filenames { char *iname; char *dname; char *dnamec; char *cpname; char *ksname; char *elfname; char *cvname; char *ccname; char *cpparname; char *centname; char *forcename; int low_lim_par; int high_lim_par; int iwrite_screen; int iwrite_inst; int iwrite_dump; int iwrite_kseigs; int iwrite_confv; int iwrite_confp; int iwrite_par_confp; int iwrite_confc; int iwrite_path_cent; int ifile_open; int iwrite_conf_binary; int iwrite_units; int iwrite_atm_for; int iwrite_elf; } filenames; struct statepoint { double pext; } statepoint; struct cell { int iperd; int intra_perds; int cubic_box_flag; int hmat_int_typ; int hmat_cons_typ; int imov_cp_box; double vol; double vol_cp; double vol0; double area; double alpha_conv_dual; double *hmat; double *hmat_ewd; double *hmat_cp; double *cp_box_center; double *cp_box_center_rel; double *cp_vbox_center; double *cp_fbox_center; } cell; struct timeinfo { int ntime; int ix_respa; int int_res_ter; int nres_ter; int int_res_tor; int int_res_pimd; int iget_pe_real_inter_freq; int exit_flag; double dt; } timeinfo; struct baro { int len_nhc; double x_lnv; double v_lnv_glob; double v_lnv_g; double f_lnv_p; double vol; double mass_lnv; double c2_lnv; double roll_scv; double roll_scg; double roll_scg0; double x_lnv_o; double v_lnv_g_wght; double area; double *x_vol_nhc; double *f_vol_nhc; double *hmato; } baro; struct par_rahman { double vol; double mass_hm; double c1_hm; double roll_scg; double roll_scg0; double area; double *vgmat; double *vgmat_glob; double *fgmat_p; double *roll_mtv; double *roll_mtvv; double *vtemps; double *vexpdt; double *vtempx; double *hmat_t; double *fv1; double *vgmat_g_wght; } par_rahman; struct ptens { double *tvten; double *pvten; double *pvten_inc; double *pvten_tmp_res; double *pvten_inc_t1; double *pvten_inc_a; double *pvten_inc_old; double *count_inc; double *pvten_inc_glob; double *pvten_mode; } ptens; struct stat_avg { int nexclt; int iter_shake; int iswit_vdw; int itime_update; int iter_shake_cp; int write_cp_atm_flag; double vintert; double vintrat; double vsurft; double vbondt; double vbend_bndt; double vbend_bnd_bond; double vbondt_watts; double vreal; double vvdw; double vlong; double vbond_free; double vbar_free; double kinet; double kinet_v; double vol; double kinet_nhc; double kinet_nhc_bead; double aikinet_nhc_bead; double akinet_nhc_bead; double vpot_v; double vpotnhc; double aiter_shake; double iter_23; double aiter_23; double aiter_21; double iter_23r; double aiter_23r; double aiter_21r; double acella; double aicella; double acellab; double aicellab; double apress; double press_inter; double apress_inter; double apress_intra; double press_kin; double apress_kin; double econv0; double cp_kconv0; double cpu1; double updates; double kinet_cp_up; double kinet_cp_dn; double kinet_cp; double kinet_nhc_cp; double vpotnhc_cp; double cp_ehart; double cp_eext; double cp_exc; double cp_muxc; double cp_eke; double cp_enl; double aiter_shake_cp; double maxfc; double pi_ke_prim; double api_ke_prim; double aipi_ke_prim; double kin_harm; double *apten; double fc_mag_up; double fc_max_up; double fatm_max; double count_diag_srot; double econv_now; double isokconv; } stat_avg; struct ewald { int nsplin_g; int nktot; int nktot_res; int nktot_mall; int nktot_res_mall; int nkc_max; int nkb_max; double alp_ewd; double self_erf; double ecut; double ecut_clus; double alp_clus; double gs_max; int *kastr; int *ibrk1; int *kastr_res; int *ibrk1_res; double *clus_corr_r; double *clus_corr_r_res; double *cvgs_2d0; double *vgc_1d_y; } ewald; struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; } pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; } *

variable_types: iii int

variable_types: i int

user_defined_types: struct class { struct clatoms_info clatoms_info; struct clatoms_tran clatoms_tran; struct clatoms_pos *clatoms_pos; struct ghost_atoms ghost_atoms; struct atommaps atommaps; struct therm_info therm_info_class; struct therm_info therm_info_bead; struct therm_pos therm_class; struct therm_pos *therm_bead; struct vel_samp_class vel_samp_class; struct energy_ctrl energy_ctrl; struct nbr_list nbr_list; struct interact interact; struct int_scr int_scr; struct ewd_scr ewd_scr; struct for_scr for_scr; double tot_memory; struct part_mesh part_mesh; struct surface surface; struct communicate communicate; struct class_comm_forc_pkg class_comm_forc_pkg; }

user_defined_types: struct bonded { struct bond bond; struct grp_bond_con grp_bond_con; struct grp_bond_watts grp_bond_watts; struct constrnt constrnt; struct bond_free bond_free; struct bend bend; struct bend_free bend_free; struct bend_bnd bend_bnd; struct tors tors; struct tors_free tors_free; struct rbar_sig_free rbar_sig_free; struct onfo onfo; struct ecor ecor; struct excl excl; struct intra_scr intra_scr; }

user_defined_types: struct general_data { struct simopts simopts; struct minopts minopts; struct ensopts ensopts; struct filenames filenames; struct statepoint statepoint; struct cell cell; struct timeinfo timeinfo; struct baro baro; struct par_rahman par_rahman; struct ptens ptens; struct stat_avg stat_avg; struct ewald ewald; struct para_fft_pkg3d pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; }

user_defined_types: struct nbr_list { int iver; int ilnk; int nolst; int brnch_root_list_opt; double *x0; struct verlist verlist; struct lnklist lnklist; struct brnch_root brnch_root; }

user_defined_types: struct int_scr { double v_lnv; double *x; double *vx; double *gx; double **x_nhc; double *vgmat; double *x_vol_nhc; double *sc; double *sc_temp; double *atm_kin; double *step_up; struct therm_scr *therm_scr; }

user_defined_types: struct class_comm_forc_pkg { int num_proc; int myid; int myatm_start; int mytherm_start; int *displs_atm; int *displs_therm; int comm; int world; double dbl_num_proc; struct class_plimpton_ind plimpton_ind; }


original_code:
void control_vx_smpl(CLASS *class,BONDED *bonded,ENSOPTS *ensopts,
       SIMOPTS *simopts,GENERAL_DATA *general_data,
                     int error_check_on)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int iproj_vel,igloc,ighost,ip,i,ivx_flag,ivnhc_flag,ipos_flag;
  int iup,igo;
  int myid_bead = class->communicate.myid_bead;
  int np_beads = class->communicate.np_beads;
  int np_states = class->communicate.np_states;
  int np_forc = class->communicate.np_forc;
  int np_tot = class->communicate.np;
  int world = class->communicate.world;
  int pi_beads_proc = class->clatoms_info.pi_beads_proc;
  int pi_beads_proc_st= class->clatoms_info.pi_beads_proc_st;
  int iconstrnt = bonded->constrnt.iconstrnt;
  double *vx,*vy,*vz;
  double temp;
  int nghost_tot = class->ghost_atoms.nghost_tot;
  int *ighost_map = class->ghost_atoms.ighost_map;
  int nfreeze = class->atommaps.nfreeze;
  int pimd_freez_typ = class->atommaps.pimd_freez_typ;
  int *freeze_map = class->atommaps.freeze_map;
  int npt_f = ensopts->npt_f;
  int npt_i = ensopts->npt_i;
  int nve = ensopts->nve;
  int nvt = ensopts->nvt;
  int pimd_on,debug_on;
  pimd_on = general_data->simopts.pimd
                     + general_data->simopts.cp_pimd
                     + general_data->simopts.cp_wave_pimd
                     + general_data->simopts.cp_wave_min_pimd
                     + general_data->simopts.debug_pimd
                     + general_data->simopts.debug_cp_pimd;
  debug_on = simopts->debug + simopts->debug_pimd
                     + simopts->debug_cp + simopts->debug_cp_pimd;
  if(error_check_on==1){
    {int i;for(i=0;i<=78;i++){printf("=");}printf("\n");};
    printf("Sampling atomic velocities\n");
    {int i;for(i=0;i<=78;i++){printf("-");}printf("\n");};printf("\n");
  }
  if(myid_bead<np_beads){
   if(ensopts->nvt_isok==0){
   sampl_vx(&(class->clatoms_info),(class->clatoms_pos),&(class->therm_info_class),&(class->therm_class),
     &(class->int_scr),&(general_data->simopts),&(general_data->ensopts),
    &(class->vel_samp_class.iseed),&(class->vel_samp_class.iseed2),
           &(class->vel_samp_class.qseed));
   }
   else{
    sampl_vx_vnhc_isok(&(class->clatoms_info),(class->clatoms_pos),&(class->therm_info_class),&(class->therm_class),
       &(class->int_scr),&(general_data->simopts),&(general_data->ensopts),
      &(class->vel_samp_class.iseed),&(class->vel_samp_class.iseed2),
             &(class->vel_samp_class.qseed));
   }
  }
  if( np_states>1 || np_forc>1){
     ivx_flag=0;ivnhc_flag=1;ipos_flag=1;
     Barrier(world);
     comm_coord_class_state(class,general_data,ivx_flag,ivnhc_flag,ipos_flag,
                            pimd_on);
  }
  if(iconstrnt==1){
    iproj_vel = 1;
    if(debug_on == 1) {
      if(error_check_on==1){
        printf("Do you wish to project velocities? (1 or 0)\n");
        scanf("%d",&iproj_vel);
      }
      if(np_tot>1){
        Bcast(&iproj_vel,1,MPI_INT,0,world);
      }
     }
     if(iproj_vel == 1) {
     if(npt_f==1){ proj_vel_rollf(class,bonded,general_data); }
     if(npt_i==1){ proj_vel_rolli(class,bonded,general_data); }
     if(nve ==1 || nvt==1){proj_vel(class,bonded,general_data);}
    }
  }
  if(nghost_tot > 0) {
    for(ip=1;ip <= pi_beads_proc;ip++){
      vx = class->clatoms_pos[ip].vx;
      vy = class->clatoms_pos[ip].vy;
      vz = class->clatoms_pos[ip].vz;
      for(ighost=1;ighost <= nghost_tot;ighost++){
        igloc = ighost_map[ighost];
        vx[igloc] = 0.0;
        vy[igloc] = 0.0;
        vz[igloc] = 0.0;
      }
    }
  }
  if(nfreeze > 0) {
    iup = 1;
    igo=0;
    if(pimd_freez_typ==2){iup=pi_beads_proc;igo=1;}
    if(pimd_freez_typ==1 && pi_beads_proc_st==1){igo=1;}
    if(igo == 1){
      for(ip=1;ip<=iup;ip++){
        vx = class->clatoms_pos[ip].vx;
        vy = class->clatoms_pos[ip].vy;
        vz = class->clatoms_pos[ip].vz;
        for(i=1;i <= nfreeze;i++){
          igloc = freeze_map[i];
          vx[igloc] = 0.0;
          vy[igloc] = 0.0;
          vz[igloc] = 0.0;
        }
      }
    }
  }
  if(error_check_on==1){
    {int i;for(i=0;i<=78;i++){printf("-");}printf("\n");};
    printf("Atomic velocity sampling complete\n");
    {int i;for(i=0;i<=78;i++){printf("=");}printf("\n");};printf("\n");
  }
   }

canonical_original_code:
void control_vx_smpl(struct class *class, struct bonded *bonded, struct ensopts *ensopts, struct simopts *simopts, struct general_data *general_data, int error_check_on)
{
  int MPI_INT = 1;
  int MPI_DOUBLE = 1;
  int MPI_CHAR = 1;
  int MPI_MAX = 1;
  int MPI_SUM = 1;
  int MPI_ANY_TAG = 1;
  int MPI_ANY_SOURCE = 1;
  int *MPI_BOTTOM = {0};
  int iproj_vel; int igloc; int ighost; int ip; int i; int ivx_flag; int ivnhc_flag; int ipos_flag;
  int iup; int igo;
  int myid_bead = class->communicate.myid_bead;
  int np_beads = class->communicate.np_beads;
  int np_states = class->communicate.np_states;
  int np_forc = class->communicate.np_forc;
  int np_tot = class->communicate.np;
  int world = class->communicate.world;
  int pi_beads_proc = class->clatoms_info.pi_beads_proc;
  int pi_beads_proc_st = class->clatoms_info.pi_beads_proc_st;
  int iconstrnt = bonded->constrnt.iconstrnt;
  double *vx; double *vy; double *vz;
  double temp;
  int nghost_tot = class->ghost_atoms.nghost_tot;
  int *ighost_map = class->ghost_atoms.ighost_map;
  int nfreeze = class->atommaps.nfreeze;
  int pimd_freez_typ = class->atommaps.pimd_freez_typ;
  int *freeze_map = class->atommaps.freeze_map;
  int npt_f = ensopts->npt_f;
  int npt_i = ensopts->npt_i;
  int nve = ensopts->nve;
  int nvt = ensopts->nvt;
  int pimd_on; int debug_on;
  pimd_on = general_data->simopts.pimd
                     + general_data->simopts.cp_pimd
                     + general_data->simopts.cp_wave_pimd
                     + general_data->simopts.cp_wave_min_pimd
                     + general_data->simopts.debug_pimd
                     + general_data->simopts.debug_cp_pimd;
  debug_on = simopts->debug + simopts->debug_pimd
                     + simopts->debug_cp + simopts->debug_cp_pimd;
  if(error_check_on==1){
    {int i;for(i=0;i<=78;i++){printf("=");}printf("\n");};
    printf("Sampling atomic velocities\n");
    {int i;for(i=0;i<=78;i++){printf("-");}printf("\n");};printf("\n");
  }
  if(myid_bead<np_beads){
   if(ensopts->nvt_isok==0){
   sampl_vx(&(class->clatoms_info),(class->clatoms_pos),&(class->therm_info_class),&(class->therm_class),
     &(class->int_scr),&(general_data->simopts),&(general_data->ensopts),
    &(class->vel_samp_class.iseed),&(class->vel_samp_class.iseed2),
           &(class->vel_samp_class.qseed));
   }
   else{
    sampl_vx_vnhc_isok(&(class->clatoms_info),(class->clatoms_pos),&(class->therm_info_class),&(class->therm_class),
       &(class->int_scr),&(general_data->simopts),&(general_data->ensopts),
      &(class->vel_samp_class.iseed),&(class->vel_samp_class.iseed2),
             &(class->vel_samp_class.qseed));
   }
  }
  if( np_states>1 || np_forc>1){
     ivx_flag=0;ivnhc_flag=1;ipos_flag=1;
     Barrier(world);
     comm_coord_class_state(class,general_data,ivx_flag,ivnhc_flag,ipos_flag,
                            pimd_on);
  }
  if(iconstrnt==1){
    iproj_vel = 1;
    if(debug_on == 1) {
      if(error_check_on==1){
        printf("Do you wish to project velocities? (1 or 0)\n");
        scanf("%d",&iproj_vel);
      }
      if(np_tot>1){
        Bcast(&iproj_vel,1,MPI_INT,0,world);
      }
     }
     if(iproj_vel == 1) {
     if(npt_f==1){ proj_vel_rollf(class,bonded,general_data); }
     if(npt_i==1){ proj_vel_rolli(class,bonded,general_data); }
     if(nve ==1 || nvt==1){proj_vel(class,bonded,general_data);}
    }
  }
  if(nghost_tot > 0) {
    for(ip=1;ip <= pi_beads_proc;ip++){
      vx = class->clatoms_pos[ip].vx;
      vy = class->clatoms_pos[ip].vy;
      vz = class->clatoms_pos[ip].vz;
      for(ighost=1;ighost <= nghost_tot;ighost++){
        igloc = ighost_map[ighost];
        vx[igloc] = 0.0;
        vy[igloc] = 0.0;
        vz[igloc] = 0.0;
      }
    }
  }
  if(nfreeze > 0) {
    iup = 1;
    igo=0;
    if(pimd_freez_typ==2){iup=pi_beads_proc;igo=1;}
    if(pimd_freez_typ==1 && pi_beads_proc_st==1){igo=1;}
    if(igo == 1){
      for(ip=1;ip<=iup;ip++){
        vx = class->clatoms_pos[ip].vx;
        vy = class->clatoms_pos[ip].vy;
        vz = class->clatoms_pos[ip].vz;
        for(i=1;i <= nfreeze;i++){
          igloc = freeze_map[i];
          vx[igloc] = 0.0;
          vy[igloc] = 0.0;
          vz[igloc] = 0.0;
        }
      }
    }
  }
  if(error_check_on==1){
    {int i;for(i=0;i<=78;i++){printf("-");}printf("\n");};
    printf("Atomic velocity sampling complete\n");
    {int i;for(i=0;i<=78;i++){printf("=");}printf("\n");};printf("\n");
  }
   }

variable_types:
ensopts
struct ensopts { int nve; } *

variable_types: struct simopts { int md; int pimd; int minimize; int cp; int cp_pimd; int cp_wave; int cp_wave_pimd; int cp_wave_min_pimd; int cp_min; int cp_wave_min; int debug; int debug_pimd; int debug_cp; int debug_cp_pimd; int pi_beads; int pi_md_typ; int initial_spread_opt; int anneal_opt; double ann_rate; double ann_start_temp; double ann_target_temp; } *

variable_types: struct general_data { struct simopts simopts; struct minopts { int min_std; int min_cg; int min_diis; int diis_hist_len; int cp_min_std; int cp_min_cg; int cp_min_diis; int cp_diis_hist_len; int cp_cg_line_min_len; int min_atm_com_fix_opt; double tol_coef; double tol_atom; } minopts; struct ensopts ensopts; struct filenames { char *iname; char *dname; char *dnamec; char *cpname; char *ksname; char *elfname; char *cvname; char *ccname; char *cpparname; char *centname; char *forcename; int low_lim_par; int high_lim_par; int iwrite_screen; int iwrite_inst; int iwrite_dump; int iwrite_kseigs; int iwrite_confv; int iwrite_confp; int iwrite_par_confp; int iwrite_confc; int iwrite_path_cent; int ifile_open; int iwrite_conf_binary; int iwrite_units; int iwrite_atm_for; int iwrite_elf; } filenames; struct statepoint { double pext; } statepoint; struct cell { int iperd; int intra_perds; int cubic_box_flag; int hmat_int_typ; int hmat_cons_typ; int imov_cp_box; double vol; double vol_cp; double vol0; double area; double alpha_conv_dual; double *hmat; double *hmat_ewd; double *hmat_cp; double *cp_box_center; double *cp_box_center_rel; double *cp_vbox_center; double *cp_fbox_center; } cell; struct timeinfo { int ntime; int ix_respa; int int_res_ter; int nres_ter; int int_res_tor; int int_res_pimd; int iget_pe_real_inter_freq; int exit_flag; double dt; } timeinfo; struct baro { int len_nhc; double x_lnv; double v_lnv_glob; double v_lnv_g; double f_lnv_p; double vol; double mass_lnv; double c2_lnv; double roll_scv; double roll_scg; double roll_scg0; double x_lnv_o; double v_lnv_g_wght; double area; double *x_vol_nhc; double *f_vol_nhc; double *hmato; } baro; struct par_rahman { double vol; double mass_hm; double c1_hm; double roll_scg; double roll_scg0; double area; double *vgmat; double *vgmat_glob; double *fgmat_p; double *roll_mtv; double *roll_mtvv; double *vtemps; double *vexpdt; double *vtempx; double *hmat_t; double *fv1; double *vgmat_g_wght; } par_rahman; struct ptens { double *tvten; double *pvten; double *pvten_inc; double *pvten_tmp_res; double *pvten_inc_t1; double *pvten_inc_a; double *pvten_inc_old; double *count_inc; double *pvten_inc_glob; double *pvten_mode; } ptens; struct stat_avg { int nexclt; int iter_shake; int iswit_vdw; int itime_update; int iter_shake_cp; int write_cp_atm_flag; double vintert; double vintrat; double vsurft; double vbondt; double vbend_bndt; double vbend_bnd_bond; double vbondt_watts; double vreal; double vvdw; double vlong; double vbond_free; double vbar_free; double kinet; double kinet_v; double vol; double kinet_nhc; double kinet_nhc_bead; double aikinet_nhc_bead; double akinet_nhc_bead; double vpot_v; double vpotnhc; double aiter_shake; double iter_23; double aiter_23; double aiter_21; double iter_23r; double aiter_23r; double aiter_21r; double acella; double aicella; double acellab; double aicellab; double apress; double press_inter; double apress_inter; double apress_intra; double press_kin; double apress_kin; double econv0; double cp_kconv0; double cpu1; double updates; double kinet_cp_up; double kinet_cp_dn; double kinet_cp; double kinet_nhc_cp; double vpotnhc_cp; double cp_ehart; double cp_eext; double cp_exc; double cp_muxc; double cp_eke; double cp_enl; double aiter_shake_cp; double maxfc; double pi_ke_prim; double api_ke_prim; double aipi_ke_prim; double kin_harm; double *apten; double fc_mag_up; double fc_max_up; double fatm_max; double count_diag_srot; double econv_now; double isokconv; } stat_avg; struct ewald { int nsplin_g; int nktot; int nktot_res; int nktot_mall; int nktot_res_mall; int nkc_max; int nkb_max; double alp_ewd; double self_erf; double ecut; double ecut_clus; double alp_clus; double gs_max; int *kastr; int *ibrk1; int *kastr_res; int *ibrk1_res; double *clus_corr_r; double *clus_corr_r_res; double *cvgs_2d0; double *vgc_1d_y; } ewald; struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; } pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; } *

variable_types: igloc int

variable_types: ighost int

variable_types: ip int

variable_types: iup int

variable_types: igo int

variable_types: iconstrnt int

variable_types:
vx
double *

variable_types:
vy
double *

variable_types:
vz
double *

variable_types: temp double

variable_types: nfreeze int

variable_types: nve int

variable_types: nvt int

user_defined_types: struct clatoms_info { int natm_tot; int pi_beads; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nfree; int nfree_pimd; int nchrg; int pi_beads_full_ter; int pi_beads_res_ter; int pi_beads_full_tra; int pi_beads_res_tra; int cg_reset_flag; int natm_mall; int nchrg_mall; int hess_calc; int natm_proc; int N_H2; int i_H2_start; int nab_initio; int myatm_start; double gamma_adb; double wght_pimd; double pi_temperature; double pi_beads_full_ter_wght; double pi_beads_res_ter_wght; double pi_beads_full_tra_wght; double pi_beads_res_tra_wght; double rcut_spread; double mass_sc_fact; int *ip_lab; int *ichrg; int *cp_vlnc_up; int *cp_atm_flag; double *mass; double *q; double *alp_pol; double *b_neut; double *roll_sc; double *text_atm; double *text_mol; double *xold; double *prekf; double *xmod; double alp_ewd; }

user_defined_types: struct clatoms_tran { int pi_beads_proc; int pi_atm_proc; int pi_atm_proc_use; int pi_proc_rem; int nwork; int *sendcounts; int *senddspls; int *ifax; double *rat1_stag; double *path_eig; double *work; double *work3; double *x_trans; double *x_temp; double *xt_temp; }

user_defined_types: struct ghost_atoms { int nghost_tot; int natm_comp_max; int nghost_mall; int nghost_old; int ncomp_mall; int ncomp_old; int *ighost_map; int *natm_comp; int **iatm_comp; double **coef; }

user_defined_types: struct atommaps { int nmol_typ; int nres_typ; int natm_typ; int nfreeze; int nfreeze_mall; int natm_typ_mall; int nres_typ_max; int nres_max; int nres_tot; int nres_sum; int pimd_freez_typ; char (*atm_typ)[50]; char (*res_typ)[50]; char (*mol_typ)[50]; int *nmol_jmol_typ; int *nres_1mol_jmol_typ; int *jatm_jmol_typ_strt; int *jres_jmol_typ_strt; int *ires_typ_jres_jmol_typ; int *jatm_jres_1mol_jmol_typ_strt; int *natm_1mol_jmol_typ; int *natm_jres_jmol_typ; int *nfree_1mol_jmol_typ; int *nfree_jres_jmol_typ; int *icons_jmol_typ; int *icons_jres_jmol_typ; int *natm_jmol_typ; int *iatm_mol_typ; int *iatm_res_typ; int *iatm_atm_typ; int *iatm_atm_typ_nl; int *iatm_atm_typ_nl_rev; int *imap_atm_typ_nl; int *imap_atm_typ_nl_gh; int *iatm_mol_num; int *iatm_proc_num; int *iatm_res_num; int *ighost_flag; int *freeze_flag; int *freeze_map; int *atom_label; int *cp_atm_lst; }

user_defined_types: struct therm_info { int num_nhc; int len_nhc; int nres_nhc; int nyosh_nhc; int therm_typ; int num_nhc_proc; int num_nhc_share; int mytherm_start; double dt_nhc; int *inhc_x; int *itherm_nshare; double *ditherm_nshare_i; int *map_share; double *text_nhc; double *wdti; double **mass_nhc; }

user_defined_types: struct therm_pos { double **x_nhc; double x_nhc_tot; }

user_defined_types: struct vel_samp_class { int ivel_smpl_on; int ivel_scale_on; int nvx_smpl; int nvx_scale; int nvnhc_smpl; int iseed; double qseed; }

user_defined_types: struct energy_ctrl { int pme_on; int int_res_ter; int isep_vvdw; int iswit_vdw; int block_std_on; int iget_pe_real_inter_freq; int iget_pe_real_inter; int itime; int iget_full_inter; int iget_full_intra; int iget_full_pimd; }

user_defined_types: struct interact { int nsplin; int iswit_vdw; int dielectric_opt; int ishave_opt; int nter_typ; int nsplin_tot; int ninter_mall; int nsplin_mall_tot; int *inter_map_index; double dielectric_rheal; double dielectric_cut; double dielectric_eps; double brnch_root_skin; double skin; double brnch_root_cut; double rheal_res; double pten_inter_guess; double pten_kin_guess; double clong; double clong_res; double spread_now; double spread_lnk; double brnch_root_skin_lnk; double cutoff_max; double *cutoff; double *cutoff_res; double *cutti; double *cutskin; double *cutskin_res; double *cutskin_root; double *cutskin_root_res; double *vcut_coul; double *rmin_spl; double *dr_spl; double *cv0; double *cdv0; double *cv0_c; double *cdv0_c; }

user_defined_types: struct ewd_scr { double *q; double *x; double *fx; double *heli; double *cossc; double *fx2; double *temp; double *helr_now; }

user_defined_types: struct for_scr { int nlen; int nsplin_t; int num_brk; int intact; double wght_lnk; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double wght_pimd; int *j_indext; int *i_indext2; int *j_lnk; int *j_index; int *num_brk_i; int *iexcl; int *index_atm; }

user_defined_types: struct part_mesh { int pme_on; int kmax_pme; int n_interp; int pme_res_on; int kmax_pme_res; int n_interp_res; int pme_para_opt; int nlen_pme; int nktot_pme; int ngrid_a; int nktot_pme_res; int ngrid_a_res; int ninterp_mall; int ninterp_tot_mall; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double ecut; double ecut_res; double *bweight_tot_res; double *bweight_tot; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; }

user_defined_types: struct surface { int isurf_on; int natm_typ; int nsplin_surf; int nsplin_tot; double zheal; double surface_height; double *surface_pot; double *surface_forc; double *zcut_off; double *dz_spl; double *dzi_spl; double *zmin_spl; char surface_type[50]; }

user_defined_types: struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; }

user_defined_types: struct bond { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbond_pow_mall; int nbond_typ_pow_mall; int nbond_con_mall; int nbond_typ_con_mall; int block_pow_on; int ncon_tot; int ncon_max; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_con_size; int *iblock_con_conflict_1; double *eq_pow; double *eq_pow_res; double *c_0; double *dc_0; double *al_con; double *eq_con; }

user_defined_types: struct grp_bond_con { int num_33; int num_21; int num_43; int ntyp_33; int num_23; int ntyp_23; int num_46; int ntyp_46; int max_iter; int ngrp_21_mall; int ngrp_33_mall; int ngrp_43_mall; int ngrp_23_mall; int ngrp_46_mall; int ngrp_typ_21_mall; int ngrp_typ_33_mall; int ngrp_typ_43_mall; int ngrp_typ_23_mall; int ngrp_typ_46_mall; int num_21_tot; double tol; int *j1_33; int *j1_21; int *j2_43; int *jtyp_33; int *j1_23; int *jtyp_23; int *j1_46; int *jtyp_46; double **al_33; double **al_23; double **al_21; double **eq_21; double **al_46; int ncons_gather_tot; int ncons_gather; int ncons_gather_max; int *ind_gather_fwd; int *ind_gather_bck; int *ind_gather_scr; }

user_defined_types: struct grp_bond_watts { int num_33; int num_33_tot; int ntyp_33; int ngrp_33_mall; int ngrp_typ_33_mall; int *j1_33; int *jtyp_33; double *cos_thet0_2; double **eq_33; double **c_0_33; double **c_4_33; double **dc_0_33; double **dc_4_33; }

user_defined_types: struct constrnt { int iconstrnt; int iroll; int max_iter; double tolshake; double tolratl; }

user_defined_types: struct bond_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; double rmin; double rmax; char *file; double *hist; }

user_defined_types: struct bend { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbend_pow_mall; int nbend_typ_pow_mall; int nbend_con_mall; int nbend_typ_con_mall; int block_pow_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *eq_pow; double *c_0; double *s_0; double *dc_0; double *ds_0; double *al_con; double *eq_con; }

user_defined_types: struct bend_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; char *file; double *hist; }

user_defined_types: struct bend_bnd { int num; int ntyp; int nbend_bnd_mall; int nbend_bnd_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; int *iblock_conflict_3; double *eq_bond; double *eq_bend; double *cbond_0; double *dcbond_0; double *cbend_0; double *sbend_0; double *dcbend_0; double *dsbend_0; }

user_defined_types: struct tors { int npow; int ntyp_pow; int nimpr; int ncon; int ntyp_con; int ntors_pow_mall; int ntors_typ_pow_mall; int ntors_con_mall; int ntors_typ_con_mall; int block_pow_on; int block_con_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *c_0; double *s_0; double *dc_0; double *ds_0; double *eq_pow; double *al_con; double *eq_con; }

user_defined_types: struct tors_free { int num; int npow; int nhist; int j1[3]; double fk; double eq[3]; double del; char *file; double *hist; double **hist_2d; }

user_defined_types: struct rbar_sig_free { int nfree; int nhist_bar; int iopt; int *j1; double fk_bar; double fk_sigma; double eq_bar; double eq_sigma; double del_bar; double rmin; double smin; double rnfree; double **hist; double **hist_rn; char *file; }

user_defined_types: struct onfo { int num; int ntyp; int nonfo_mall; int nonfo_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; double *feps; double *s6; double *sc; }

user_defined_types: struct ecor { int nsplin; int num; int block_on; int nblock; int nktot_res; int necor_mall; double alp_ewd; double ecut; double rmin_spl; double rmax_spl; double dr_spl; int *j1; int *iblock_size; int *iblock_conflict_1; double *cv0; }

user_defined_types: struct excl { int nlst; int nlst_root; int num_cp; int *num; int *j; int *j_off; int *j1_cp; }

user_defined_types: struct intra_scr { int nlen; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double int_res_inter; int *iatm_typ; int *jatm_typ; double *vpot; double *p11; double *p21; double *p31; double *x1; double *x2; double *x3; double *x4; double *x5; double *x6; double *x7; double *x8; double *fx1; double *fx2; double *fx3; double *fx4; double *dx12; double *dx13; double *dx23; double *dx42; double *dx43; double *dx56; double *dx57; double *dx67; double *dx86; double *dx87; double *c_0; double *dc_0; double *ds_0; double *s_0; double *eq; double *m1; double *vx1; double *vx2; double *sc_1; double *sc; double *q1; double *rmin; double *dri; double *vcut_coul; double *del_r; double *swit; double *cutoff_res; }

user_defined_types: struct clatoms_pos { double *mass; double *x; double *vx; double *fx; double *fxt; double *fxm; double *hess_xx; }

user_defined_types: struct verlist { int iver_init; int iver_fill; int nolst_ver_update; int jver_pad; int nmem_min_lst; int nver_lst; int nver_lst_res; int nver_lst_now; int nver_lst_now_res; int *nter; int *jter; int *jver_off; int *nter_res; int *jter_res; int *jver_off_res; double mem_safe; }

user_defined_types: struct lnklist { int ilnk_init; int lnk_for_odd; int ncell_div_avg; int lnk_excl_safe; int lnk_vol_safe; int ncell_a; int natm_cell_max; int lnk_list_dim; int nshft_lnk; int nshft_lnk_res; double vol_lnk_map; double rcut_max; int *lnk_list; int *ishft_a; int *iexl_chk; int *ishft_a_res; int *iexl_chk_res; int *natm_cell; double *shft_wght; double *shft_wght_res; double *hmat_lnk; }

user_defined_types: struct brnch_root { int nbrnch_tot; int nroot_tot; int natm_add_tot; int nbrnch_root_max; double brnch_root_dist_max; double cutdif_min_brnch_root; double cutdif_min_brnch_brnch; double cutdif_min_brnch_root_res; double cutdif_min_brnch_brnch_res; double r2_nocheck_dist; double r2_nocheck_dist_res; double cutskin_bb_min; double cutskin_bb_min_res; int *brnch_atm_list; int *brnch_atm_root; int *root_atm_list; int *root_atm_map; int *brnch_atm_map; int *nbrnch_of_root_big; int *nbrnch_of_root; int **ibrnch_of_root; int *natm_add; int *iatm_add; int *iatm_add_off; }

user_defined_types: struct class_plimpton_ind { int num_proc_source; int num_proc_target; int myid_source; int myid_target; int natoms_tot; int *index_src; int *index_src_even; int *index_src_odd; int *index_trg; int *index_trg_even; int *index_trg_odd; int *displs_atm_trg; int *displs_atm_src; int *src_odd_end; int *src_even_end; int *trg_odd_end; int *trg_even_end; int *src_odd_begin; int *src_even_begin; int *trg_odd_begin; int *trg_even_begin; int my_src_odd_counts; int my_src_even_counts; int my_trg_odd_counts; int my_trg_even_counts; int *my_src_odd; int *my_src_even; int *my_trg_odd; int *my_trg_even; int **jmax; int *jmin; int **imax; int source; int target; }

user_defined_types: struct therm_scr { double *sc; double *atm_kin; }