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\brief Enter brief description of file here
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#include <libciomr/libciomr.h>
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#include <libpsio/psio.h>
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#include <libchkpt/chkpt.h>
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namespace psi { namespace input {
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/*-----------------------------------------------------------------------------------------------------------------
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This function writes information out to checkpoint file
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-----------------------------------------------------------------------------------------------------------------*/
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void write_to_chkpt(double repulsion)
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int atom,ua,shell,irr,symop,shell_first,shell_last,us;
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double *cspd; /*Array of contraction coefficients in chkpt file format*/
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char *atom_label, **tmp_atom_label;
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int max_angmom_unique;
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/* Check the max_angmom. If it's >= MAXANGMOM from chkpt_params.h - die */
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if (max_angmom >= MAXANGMOM)
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punt("Angular momentum is too high to be handled by your version of Psi (chkpt file)");
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/*----------------------------------
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Write out the label then 80 zeros
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----------------------------------*/
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calc_label = init_char_array(80);
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strncpy(calc_label,label,80);
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/*----------------------------------
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Write out basic info to chkpt
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----------------------------------*/
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chkpt_init(keep_chkpt ? PSIO_OPEN_OLD : PSIO_OPEN_NEW);
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chkpt_wt_label(calc_label);
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chkpt_wt_num_unique_atom(num_uniques);
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chkpt_wt_num_unique_shell(num_unique_shells);
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chkpt_wt_rottype(rotor);
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chkpt_wt_max_am(max_angmom);
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chkpt_wt_puream(puream);
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chkpt_wt_nshell(num_shells);
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chkpt_wt_nirreps(nirreps);
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chkpt_wt_nprim(num_prims);
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chkpt_wt_natom(num_atoms);
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chkpt_wt_nallatom(num_allatoms);
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chkpt_wt_nfragment(nfragments);
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chkpt_wt_natom_per_fragment(frag_num_atoms);
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chkpt_wt_nallatom_per_fragment(frag_num_allatoms);
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chkpt_wt_nref_per_fragment(nref_per_fragment);
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chkpt_wt_fragment_coeff(ref_pts_lc);
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/*-----------------------------------
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Start writing data to the file
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-----------------------------------*/
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chkpt_wt_zvals(nuclear_charges);
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/* Transformation table for atoms - just atom_orbit transposed */
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ict = init_int_array(num_atoms);
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ict_tmp = init_int_matrix(nirreps, num_atoms);
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for(i=0;i<nirreps;i++) {
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for(j=0;j<num_atoms;j++) {
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ict[j] = atom_orbit[j][i]+1;
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ict_tmp[i][j] = ict[j];
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chkpt_wt_ict(ict_tmp);
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free_int_matrix(ict_tmp);
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/* Exponents of primitive gaussians */
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chkpt_wt_exps(exponents);
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/* Contraction coefficients */
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/*------This piece of code is for segmented contractions ONLY------*/
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cspd = init_array(num_prims*MAXANGMOM);
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for(j=0;j<num_shells;j++)
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for(k=0;k<nprim_in_shell[j];k++)
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Pitzer normalization of Psi 2 is NOT used - cc's for d-functions used to be
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multiplied by sqrt(3), f - by sqrt(15), g - sqrt(105), etc
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cspd[shell_ang_mom[j]*num_prims+first_prim_shell[j]+k] = contr_coeff[first_prim_shell[j]+k];
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chkpt_wt_contr(cspd);
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/* Pointer to primitives for a shell */
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arr_int = init_int_array(num_shells);
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for(i=0;i<num_shells;i++)
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arr_int[i] = first_prim_shell[i]+1;
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chkpt_wt_sprim(arr_int);
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/* Atom on which nth shell is centered */
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for(i=0;i<num_shells;i++)
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arr_int[i] = shell_nucleus[i]+1;
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chkpt_wt_snuc(arr_int);
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/* Angular momentum of a shell */
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for(i=0;i<num_shells;i++)
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arr_int[i] = shell_ang_mom[i]+1;
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chkpt_wt_stype(arr_int);
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/* Number of contracted functions (primitives) in a shell */
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chkpt_wt_snumg(nprim_in_shell);
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/* Pointer to the first AO in shell */
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for(i=0;i<num_shells;i++)
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arr_int[i] = first_ao_shell[i]+1;
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chkpt_wt_sloc(arr_int);
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/* Labels of irreps */
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chkpt_wt_irr_labs(irr_labels);
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/* Transformation matrices for coordinates (or p-functions) */
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mat_double = block_matrix(nirreps,9);
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for(symop=0;symop<nirreps;symop++) {
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mat_double[symop][0] = ao_type_transmat[1][symop][0];
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mat_double[symop][4] = ao_type_transmat[1][symop][1];
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mat_double[symop][8] = ao_type_transmat[1][symop][2];
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chkpt_wt_cartrep(mat_double);
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/* Transformation matrix for shells */
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shell_transm = init_int_matrix(num_shells,nirreps);;
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for(atom=0;atom<num_atoms;atom++)
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for(symop=0;symop<nirreps;symop++) {
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eq_atom = atom_orbit[atom][symop];
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for(i=0;i<nshells_per_atom[atom];i++)
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shell_transm[first_shell_on_atom[atom]+i][symop] = first_shell_on_atom[eq_atom] + i + 1;
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chkpt_wt_shell_transm(shell_transm);
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free_int_matrix(shell_transm);
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/* Labels of atoms including dummy atoms */
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tmp_atom_label = (char **) malloc(num_allatoms*sizeof(char *));
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for(atom=0; atom<num_allatoms; atom++) {
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tmp_atom_label[atom] = init_char_array(MAX_ELEMNAME);
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if(strlen(full_element[atom]) > MAX_ELEMNAME)
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punt("Element name exceeds limit, MAX_ELEMNAME.\n");
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strncpy(tmp_atom_label[atom],full_element[atom],strlen(full_element[atom])+1);
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chkpt_wt_felement(tmp_atom_label);
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for(atom=0; atom<num_allatoms; atom++) {
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free(tmp_atom_label[atom]);
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free(tmp_atom_label);
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/* Orbitals per irrep */
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chkpt_wt_sopi(num_so_per_irrep);
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chkpt_wt_sym_label(symmetry);
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/* Symmetry positions of atoms - for more info see count_uniques.c */
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chkpt_wt_atom_position(atom_position);
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/* Unique shell number to full shell number mapping array */
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arr_int = init_int_array(num_unique_shells);
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for(ua=0;ua<num_uniques;ua++) {
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shell = first_shell_on_atom[atom];
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for(i=0;i<nshells_per_atom[atom];i++,shell++,us++)
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chkpt_wt_us2s(arr_int);
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/* SO to AO transformation matrix */
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chkpt_wt_usotao(usotao);
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/* SO to basis functions transformation matrix */
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chkpt_wt_usotbf(usotbf);
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/* Pointers to first basis functions from shells */
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arr_int = init_int_array(num_shells);
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for(i=0;i<num_shells;i++)
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arr_int[i] = first_basisfn_shell[i]+1;
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chkpt_wt_sloc_new(arr_int);
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/* Unique atom number to full atom number mapping array */
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/* Mapping between canonical Cotton ordering of symmetry operations
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in the point group to the symmetry.h-defined ordering */
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chkpt_wt_symoper(sym_oper);
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/* write z_mat if it exists, see global.h for info about z_entry structure */
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chkpt_wt_zmat(z_geom);
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/* Number of shells in each angmom block */
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chkpt_wt_shells_per_am(shells_per_am);
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/* Mapping array from the am-blocked to the canonical (in the order of
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appearance) ordering of shells */
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chkpt_wt_am2canon_shell_order(am2canon_shell_order);
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/* Matrix representation of rotation back to the reference frame */
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/* write full_geom, cartesian geometry with dummy atoms included */
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chkpt_wt_fgeom(full_geom);
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/* write array of flags that indicate whether atoms in full_geom are dummy or not */
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chkpt_wt_atom_dummy(atom_dummy);
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/* nuclear repulsion energy */
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chkpt_wt_enuc(repulsion);
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/* Cartesian displacement SALCs */
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chkpt_wt_cdsalc2cd(const_cast<const double**>(cdsalc2cd));
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/* cartdisp SALCs per irrep */
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chkpt_wt_cdsalcpi(cdsalc_pi);
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}} // namespace psi::input
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removed
src/bin/input/write_to_chkpt.cc
