QChem Member List

This is the complete list of members for QChem, including all inherited members.

alloc(int natoms)	QChem
anames	QChem	[private]
anumbers	QChem	[private]
energy	QChem
energy0	QChem
fileloc	QChem	[private]
firstrun	QChem	[private]
freemem()	QChem
get_energy(string filename)	QChem	[private]
gradcalls	QChem
grads(double *coords, double *grads)	QChem
init(string infilename, int natoms, int *anumbers, string *anames, int run, int rune)	QChem
inpfile	QChem	[private]
natoms	QChem	[private]
ncpu	QChem
nscffail	QChem	[private]
qcinfile	QChem	[private]
qcoutfile	QChem	[private]
qcoutfileh	QChem	[private]
read_grad(string filename)	QChem	[private]
read_hess(double *hess)	QChem
read_output(string filename)	QChem	[private]
runend	QChem	[private]
runName	QChem	[private]
runName0	QChem	[private]
runNum	QChem	[private]
scangradient(string file, double *grad, int natoms)	QChem	[private]
scrBaseDir	QChem	[private]
scrdir	QChem	[private]
write_xyz_grad(double *coords, double *grad, string filename)	QChem
xyz_read(string filename)	QChem	[private]
xyz_save(string filename)	QChem	[private]