func main() {
//flag parsing
//Lots of options, but the defaults are sane enough that you shouldnt need to use more than the filename and qm program.
charge := flag.Int("charge", 0, "The charge of the system.")
multi := flag.Int("multi", 1, "The multiplicity of the system.")
filename := flag.String("file", "file.xyz", "The XYZ file containing the coordinates for the system.")
functional := flag.String("func", "BP86", "The density functional used. TPSS and BP86 activate RI when possible.")
program := flag.String("program", "nwchem", "The QM program used: qcmine, nwchem, or orca.")
basis := flag.String("basis", "def2-SVP", "the basis set to use. Use Karlsruhe basis.")
dielectric := flag.Float64("epsilon", -1, "The dielectric constant. -1 indicates no dielectric used.")
optimize := flag.Bool("opt", true, "Wether to optimize or run an SP calculation.")
fixed := flag.String("fixed", "", "Fixed atoms, counting from zero, separated by spaces.")
flag.Parse()
//We set the calculation to the values in the flags. Not big deal.
mol, err := chem.XYZFileRead(*filename)
if err != nil {
panic(err.Error())
}
mol.SetMulti(*multi)
mol.SetCharge(*charge)
calc := new(qm.Calc)
if strings.Contains("TPSS,BP86,PBE", *functional) {
calc.RI = true
}
if *fixed != "" {
calc.CConstraints, err = scu.IndexStringParse(*fixed)
if err != nil {
panic(err.Error())
}
}
calc.Memory = 1000
calc.Dielectric = *dielectric
calc.Grid = 3
if !strings.HasPrefix(*basis, "def2") {
fmt.Println("Told ya to use Karlsruhe basis! RI cannot be activated. Happy now?")
calc.RI = false
}
calc.Basis = *basis
calc.Job.Opti = true //for the preeliminar calculation we always optimize, regarless of the user's input, because it's, well, a preoptimization.
if calc.Job.Opti {
calc.SCFTightness = 1
}
calc.Dispersion = "D3"
//The preeliminar optimization will have a different name.
namep := strings.Replace(*filename, ".xyz", "OPT", -1)
name := strings.Replace(*filename, ".xyz", "", -1)
pre := qm.NewMopacHandle()
pre.SetName(namep)
pre.BuildInput(mol.Coords[0], mol, calc)
pre.Run(true)
ncoords, err := pre.OptimizedGeometry(mol)
if err != nil {
panic(err.Error())
}
calc.Job.Opti = *optimize //here we optimize depending on what the user wants
//MOPAC will overwrite the method, as it doesnt support DFT. This is why we set it AFTER the preeliminar calculations
calc.Method = *functional
var QM qmdef
switch *program {
default:
QM = qmdef(qm.NewNWChemHandle())
case "orca":
QM = qmdef(qm.NewOrcaHandle())
// default:
// //There is a hicup with ChemShell since I have not implemented a few methods.
// //I should have an interface in goChem that does not require Energy() and OptimizedGeometry()
// CS:=qm.NewCSHandle()
// CS.SetDefaults()
// CS.SetName(name)
// CS.BuildInput(ncoords,mol,calc)
}
if QM != nil {
QM.SetDefaults()
QM.SetName(name)
QM.BuildInput(ncoords, mol, calc)
}
newfilename := strings.Replace(*filename, ".xyz", "_preopt.xyz", 1)
chem.XYZFileWrite(newfilename, ncoords, mol)
fmt.Fprintln(os.Stderr, "Apparently, we made it :-)")
}
