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/****************************************************************************
* program for get list of basis available for an atoms using Molcas pacckage
* molcaslib H and enter for obtain all basis for H atom
* molcaslib and enter for obtain all basis for all atoms
*****************************************************************************/
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <ctype.h>
#include <sys/stat.h>
#include <dirent.h>
#define NATOMS 120
#define BSIZE 1024
typedef struct _Atom
{
char symb[10];
int nbas;
char basisName[NATOMS][BSIZE];
char author[NATOMS][BSIZE];
char primitive[NATOMS][BSIZE];
char contraction[NATOMS][BSIZE];
char ecpType[NATOMS][BSIZE];
}Atom;
/***********************************************************************************/
#define NROW 18
#define NCOL 10
char *SymbAtoms[18][10]={
{"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"},
{"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"},
{"00","00","00","Sc","Y" ,"La","Ac","00","00","00"},
{"00","00","00","Ti","Zr","Hf","00","00","00","00"},
{"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"},
{"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"},
{"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"},
{"00","00","00","Fe","Ru","Os","00","Pm","Np","00"},
{"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"},
{"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"},
{"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"},
{"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"},
{"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"},
{"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"},
{"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"},
{"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"},
{"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"},
{"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"},
};
/***********************************************************************************/
char** createListFiles(char* dirname, int* nFiles)
{
DIR* dir;
struct stat st;
struct dirent *File;
char** allName = NULL;
*nFiles = 0;
dir = opendir(dirname);
if(dir)
{
File = readdir(dir);
while(File)
{
if( strlen(File->d_name)>0 && File->d_name[0] != '.' )
{
char all_name[BSIZE];
sprintf(all_name,"%s/%s",dirname,File->d_name);
stat(all_name,&st);
if(!(st.st_mode & S_IFDIR))
{
allName = realloc(allName, (*nFiles+1)*sizeof(char*));
allName[*nFiles] = malloc(BSIZE*sizeof(char));
sprintf(allName[*nFiles],all_name);
(*nFiles)++;
}
}
File = readdir(dir);
}
closedir(dir);
}
return allName;
}
/***********************************************************************************/
void initBasis(Atom* atom, char* symb)
{
atom->nbas = 0;
sprintf(atom->symb,"%s",symb);
}
/***********************************************************************************/
void AddBasisForAnAtomFromAFile(Atom* atom, FILE* file)
{
char buffer[BSIZE];
char buffer2[BSIZE];
char symb[BSIZE];
char tmp[BSIZE];
int nbas;
int i;
int n;
int len=0;
int k;
sprintf(symb,"/%s.",atom->symb);
nbas = atom->nbas;
/* printf("symb = %s\n",symb);*/
while(!feof(file))
{
if(!fgets(buffer,BSIZE,file)) return;
if(!strstr(buffer,symb)) continue;
if(buffer[0]=='*') continue;
len = strlen(buffer);
k = 0;
for(i=0; i<len; i++)
{
if(buffer[i]!='.')
{
buffer2[k] = buffer[i];
k++;
}
else
{
if(i<len-1 && buffer[i+1]=='.')
{
buffer2[k] = ' ';
k++;
buffer2[k] = 'U';
k++;
buffer2[k] = 'N';
k++;
buffer2[k] = 'K';
k++;
}
else
{
buffer2[k] = ' ';
k++;
}
}
}
buffer2[k] = '\0';
/* printf("Buffer2 = %s",buffer2);*/
n = sscanf(buffer2, "%s %s %s %s %s %s ",tmp,atom->basisName[nbas], atom->author[nbas],atom->primitive[nbas],atom->contraction[nbas], atom->ecpType[nbas]);
/* printf("n = %d\n",n);*/
if(n<6) sprintf(atom->ecpType[nbas],"UNK");
if(n<5) sprintf(atom->contraction[nbas],"UNK");
if(n<4) sprintf(atom->primitive[nbas],"UNK");
if(n<3) sprintf(atom->author[nbas],"UNK");
if(n<2) continue;
atom->nbas++;
nbas = atom->nbas;
}
}
/***********************************************************************************/
void printBasisForAnAtom(Atom* atom)
{
int nbas = 0;
int i;
nbas = atom->nbas;
if(nbas>0)
printf("Basis List for atom %s\n",atom->symb);
else
printf("No Basis available for %s atom \n",atom->symb);
printf("-------------------------------\n");
for(i=0; i<nbas; i++)
{
printf("\t%s.",atom->symb);
printf("%s.",atom->basisName[i]);
if(strstr(atom->author[i],"UNK")) printf(".");
else printf("%s.",atom->author[i]);
if(strstr(atom->primitive[i],"UNK")) printf(".");
else printf("%s.",atom->primitive[i]);
if(strstr(atom->contraction[i],"UNK")) printf(".");
else printf("%s.",atom->contraction[i]);
if(strstr(atom->ecpType[i],"UNK")) printf(".");
else printf("%s.",atom->ecpType[i]);
printf("\n");
}
printf("============================================================\n");
}
/***********************************************************************************/
void getBasisForAnAtom(Atom* atom, int nFiles, char** allFiles)
{
FILE* fin;
FILE* fout;
int i;
for(i=0;i<nFiles; i++)
{
fin = fopen(allFiles[i],"r");
if(!fin) continue;
AddBasisForAnAtomFromAFile(atom, fin);
fclose(fin);
}
}
/***********************************************************************************/
char** getFileNames(int *nFiles)
{
FILE* file;
char* dirMolcas;
char dirMolcasBasis[BSIZE];
char** allFiles = NULL;
int i;
*nFiles = 0;
dirMolcas = getenv ("MOLCAS");
if(!dirMolcas)
{
fprintf(stderr,"Sorry, I can not locate molcas directory\n,please set MOLCAS system variable\n");
return NULL;
}
sprintf(dirMolcasBasis,"%s/basis_library",dirMolcas);
allFiles = createListFiles(dirMolcasBasis, nFiles);
/*
printf("File Names\n");
for(i=0; i<*nFiles; i++)
printf("%s\n",allFiles[i]);
*/
return allFiles;
}
/**********************************************************************************/
int main(int argc,char* argv[])
{
Atom atom;
int nFiles;
char** allFiles = NULL;
int i;
int j;
allFiles = getFileNames(&nFiles);
if(nFiles<1) return 1;
if(argc>=2)
{
char symb[BSIZE];
sprintf(symb,argv[1]);
if(strlen(symb)>1)
for(i=1;i<strlen(symb);i++)
symb[i] = tolower(argv[1][i]);
initBasis(&atom, symb);
getBasisForAnAtom(&atom, nFiles, allFiles);
printBasisForAnAtom(&atom);
return 0;
}
for(i=0;i<NROW;i++)
for(j=0;j<NCOL;j++)
{
if(strstr(SymbAtoms[i][j],"00"))continue;
initBasis(&atom, SymbAtoms[i][j]);
getBasisForAnAtom(&atom, nFiles, allFiles);
printBasisForAnAtom(&atom);
}
return 0;
}
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