QChemSF Member List
This is the complete list of members for
QChemSF, including all inherited members.
| alloc(int natoms) | QChemSF | |
| anames | QChemSF | [private] |
| anumbers | QChemSF | [private] |
| calc_grads(double *coords) | QChemSF | |
| E | QChemSF | [private] |
| energy | QChemSF | |
| energy0 | QChemSF | |
| fileloc | QChemSF | [private] |
| firstrun | QChemSF | [private] |
| freemem() | QChemSF | |
| get_energy() | QChemSF | [private] |
| get_grads() | QChemSF | [private] |
| getE(int ws) | QChemSF | |
| getGrad(int ws, double *grad) | QChemSF | |
| grad1 | QChemSF | [private] |
| grad2 | QChemSF | [private] |
| grad3 | QChemSF | [private] |
| grad4 | QChemSF | [private] |
| gradcalls | QChemSF | |
| init(string infilename, int natoms, int *anumbers, string *anames, int run, int rune) | QChemSF | |
| inpfile | QChemSF | [private] |
| natoms | QChemSF | [private] |
| ncpu | QChemSF | |
| nscffail | QChemSF | [private] |
| nstates | QChemSF | [private] |
| qcinfile | QChemSF | [private] |
| qcoutfile | QChemSF | [private] |
| qcoutfileh | QChemSF | [private] |
| read_grad(string filename) | QChemSF | [private] |
| read_hess(double *hess) | QChemSF | |
| read_output(string filename) | QChemSF | [private] |
| runend | QChemSF | [private] |
| runName | QChemSF | [private] |
| runName0 | QChemSF | [private] |
| runNum | QChemSF | [private] |
| scangradient(string file, double *grad, int natoms) | QChemSF | [private] |
| scrBaseDir | QChemSF | [private] |
| scrdir | QChemSF | [private] |
| write_xyz_grad(double *coords, double *grad, string filename) | QChemSF | |
| xyz_read(string filename) | QChemSF | [private] |
| xyz_save(string filename) | QChemSF | [private] |
1.6.1
