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The ZTPIMC code has been optimized for modularity, readability,
maintainability, and extensibility. Where choices between performance and
readability had to be made, the latter was chosen with the realization that it
is much easier to optimize a working code than it is to debug a highly optimized
non-functional code. For maximum modularity and reusability, an
object-oriented class structure was used to implement all parts of the code.
|
Class name |
Contents and Functions |
|
jastrow |
Stores all of the parameters necessary for the
calculation of the value and local energy of the trial wave
function. Member functions return the value and local energy given a
3N-dimensional position vector. Finite
difference versions of the local energy routines were implemented to
verify the faster analytic form of the function.
Additional member function returns the nodal action given the position
vector and t. The read
member function reads all necessary parameters from a specified input
file. |
|
PairAction |
Stores all the information need to calculate the
kinetic and pair potential action. Member functions return the
kinetic and pair-potential action of a single link. Also contains a
function to return the primitive potential link action to verify the
pair-potential action. The read member function reads
all necessary parameters from a specified input file. |
|
PairTable |
Stores the tabulated values of the pair action
for each type of interaction (eg. electron-electron, electron-proton,
electron-Lithium nuclei, etc.) for an arbitrary number of orders.
Member function interp returns a linearly interpolated value
between table entries for a given q and order. The read
member function reads the tables from the specified input file and does
necessary initializations. |
|
chain |
Stores a polymer chain of 3N-dimensional
vectors. Used to hold the MC random walks. |
|
Nvector |
Stores an array of vectors used to hold
3N-dimensional position vectors or matrices. Contains convenient
operator overloadings for common computations. |
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