/* \int R(n0,l0)R(n1,l1)r */
double HydrogenicDipole(const cfac_t *cfac, int n0, int l0, int n1, int l1) {
gsl_coulomb_me *r, ***qk;
double z, am, scale;
if (n0 > n1) {
int tmp;
tmp = n0; n0 = n1; n1 = tmp;
tmp = l0; l0 = l1; l1 = tmp;
}
if (l1 != l0 + 1 && l1 != l0 - 1) {
return 0.0;
}
z = GetResidualZ(cfac);
am = cfac_get_atomic_mass(cfac);
scale = gsl_coulomb_me_scale(z, am);
qk = ArraySet(cfac->coulomb.dipole_array, n1, NULL);
if (*qk == NULL) {
int np;
*qk = malloc(n1*sizeof(gsl_coulomb_me *));
for (np = 1; np <= n1; np++) {
r = gsl_coulomb_me_alloc(n1, np);
(*qk)[np - 1] = r;
}
}
r = (*qk)[n0 - 1];
return scale*gsl_coulomb_me_get(r, l1, l0);
}
int StoreInit(const cfac_t *cfac,
const char *fn, int reset, sqlite3 **db, unsigned long *sid)
{
int retval = 0;
struct stat sb;
sqlite3_stmt *stmt;
int rc;
const char *sql;
char *errmsg;
int need_truncate = 0, need_init = 0;
*sid = (unsigned long) time(NULL);
if (reset) {
need_truncate = 1;
need_init = 1;
}
if (stat(fn, &sb) == -1) {
if (errno == ENOENT) {
need_truncate = 0;
need_init = 1;
} else {
perror("stat");
return -1;
}
} else {
if (sb.st_size == 0) {
need_truncate = 0;
need_init = 1;
}
}
if (need_truncate) {
if (truncate(fn, 0)) {
return -1;
}
}
rc = sqlite3_open(fn, db);
if (rc) {
fprintf(stderr, "Can't open database: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
return -1;
}
rc = sqlite3_exec(*db, "PRAGMA foreign_keys = ON", NULL, NULL, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
if (need_init) {
int i = 0;
while ((sql = schema_str[i])) {
rc = sqlite3_exec(*db, sql, NULL, NULL, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
retval = -1;
break;
}
i++;
}
sql = "INSERT INTO cfacdb" \
" (property, value)" \
" VALUES ('format', ?)";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int(stmt, 1, CFACDB_FORMAT_VERSION);
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_reset(stmt);
} else {
int db_format;
sql = "SELECT value FROM cfacdb WHERE property = 'format'";
rc = sqlite3_exec(*db, sql, format_cb, &db_format, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
if (db_format != CFACDB_FORMAT_VERSION) {
fprintf(stderr, "Incompatible DB format %d, expected %d\n",
db_format, CFACDB_FORMAT_VERSION);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
}
sql = "INSERT INTO sessions" \
" (sid, version, uta, cmdline)" \
" VALUES (?, ?, ?, '')";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int(stmt, 1, *sid);
sqlite3_bind_int(stmt, 2,
10000*CFAC_VERSION + 100*CFAC_SUBVERSION + CFAC_SUBSUBVERSION);
sqlite3_bind_int(stmt, 3, cfac->uta ? 1:0);
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_reset(stmt);
sql = "INSERT INTO species (sid, symbol, anum, mass) VALUES (?, ?, ?, ?)";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int (stmt, 1, *sid);
SQLITE3_BIND_STR (stmt, 2, cfac_get_atomic_symbol(cfac));
sqlite3_bind_int (stmt, 3, cfac_get_atomic_number(cfac));
sqlite3_bind_double(stmt, 4, cfac_get_atomic_mass(cfac));
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_finalize(stmt);
return retval;
}
