#include <stdio.h> #include <libipv1/ip_lib.h> #include <libciomr/libciomr.h> #include <libpsio/psio.h> #include <libchkpt/chkpt.h> FILE *infile, *outfile; void main(void) { int nmo; double escf, etot; double *evals; double **scf; /*------------------------------------- initialize the input parser, read in the files information from the default section -------------------------------------*/ ffile(&infile,"input.dat",2); ffile(&outfile,"output.dat",1); tstart(outfile); ip_set_uppercase(1); ip_initialize(infile,outfile); ip_cwk_clear(); ip_cwk_add(":DEFAULT"); psio_init(); /*------------------------------------ now initialize the checkpoint structure and begin reading info ------------------------------------*/ chkpt_init(); escf = chkpt_rd_escf(); evals = chkpt_rd_evals(); scf = chkpt_rd_scf(); nmo = chkpt_rd_nmo(); chkpt_wt_etot(-1000.0); etot = chkpt_rd_etot(); chkpt_close(); /*-------------------------------------------- print out info to see what has been read in --------------------------------------------*/ fprintf(outfile,"\n\n\tEscf = %20.10lf\n",escf); fprintf(outfile,"\tEtot = %20.10lf\n",etot); fprintf(outfile,"SCF EIGENVECTOR\n"); eivout(scf,evals,nmo,nmo,outfile); psio_done(); tstop(outfile); ip_done(); } /*------------------------------------------------- dont forget to add the obligatory gprgid section -------------------------------------------------*/ char *gprgid() { char *prgid = ":TEST"; return(prgid); }