sunqm / pydmrg

Python wrapper for Block code

pydmrg

Python wrapper for Block code

Structure

                    +-----------------------------------------------+
Pydmrg layer        |   pydmrg.Wavefunction, pydmrg.SpinBlock ...   |
                    +-----------------------------------------------+
                                    A  |  A  |  A  |
                                    |  V  |  V  |  V
                    +-----------------------------------------------+
Python C-API layer  | _dmrg.RawWavefunction, _dmrg.RawSpinBlock ... |
                    +-----------------------------------------------+
                                    A  |  A  |  A  |
                                    |  V  |  V  |  V
                    +-----------------------------------------------+
Block code layer    |     Block.Wavefunction, Block.SpinBlock ...   |
                    +-----------------------------------------------+

• _dmrg is lower interface layer which directly access Block code. It provides the most basic functions or class to represent the intrinsic data structure of Block. The raw data are then wrapped in these xxx.py

• In _dmrg, a raw class use a pointer _this to save only one instance of the Block class. So the memory can be managed by GC of python through raw class.

• put sanity check or complicated stuff in xxx.py

Patch to Block

• in spinblock.h, change 'class SpinBlock', make members public
• in input.h, change 'class Input', make members public