Runs a quantum chemistry simulation.
See the Users Manual for more information.
Namespace: Microsoft.Research.LiquidAssembly: Liquid1 (in Liquid1.dll) Version: 1.0.5981.24943 (1.0.*)
Syntax static member __ChemFull :
mol : string *
test : int *
opts : string *
trot : int *
bits : int *
order : int -> unit
Parameters
- mol
- Type: SystemString
The name of the molecule to simulate.
Entering an empty string, "", will display the list of available molecules. - test
- Type: SystemInt32
The test number to run, from the .dat file. - opts
- Type: SystemString
A string of any options you want to set.
See the Users Manual for more information. - trot
- Type: SystemInt32
The Trotter parameter; that is, number of Trotter steps per time step. - bits
- Type: SystemInt32
The number of bits of accuracy desired in the phase estimation. - order
- Type: SystemInt32
The order of Trotter approximation to use, 1 or 2.
See Also