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Add Python interface pydmrg
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‎makefile

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@@ -83,7 +83,7 @@ ifeq ($(notdir $(firstword $(CXX))),icpc)
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OPENMP_FLAGS= -openmp -D_OPENMP
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endif
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# Intel compiler
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OPT = -DNDEBUG -O3 -funroll-loops
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OPT = -DNDEBUG -O3 -funroll-loops -fPIC
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# OPT = -g
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CXX = icc
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endif
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OPENMP_FLAGS= -fopenmp -D_OPENMP
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endif
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# GNU compiler
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OPT = -DNDEBUG -O3
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OPT = -DNDEBUG -O3 -fPIC
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# OPT = -g
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endif
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all : $(EXECUTABLE) libqcdmrg.a OH
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library : libqcdmrg.a $(NEWMATLIB)/libnewmat.a $(BTAS)/lib/libbtas.a
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library : libqcdmrg.a $(NEWMATLIB)/libnewmat.a $(BTAS)/lib/libbtas.a libqcdmrg.so
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libqcdmrg.a : $(OBJ_spin_library)
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$(AR) $(ARFLAGS) $@ $^
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$(RANLIB) $@
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libqcdmrg.so : $(OBJ_spin_library)
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$(CXX) -shared -o $@ $^ $(LIBS)
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ifeq ($(USE_BTAS), yes)
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OH : $(OBJ_OH) $(NEWMATLIB)/libnewmat.a $(BTAS)/lib/libbtas.a

‎pydmrg/ChangeLog

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version 0.97 (2014-04-28):
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* First release Pydmrg the python wrapper for Block v0.97

‎pydmrg/README.md

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pydmrg
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======
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Python wrapper for Block code
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Installation
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------------
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* Prerequisites
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- Cmake version 2.8 or higher
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- Python version 2.6 or higher
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- Numpy version 1.6 or higher
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- Cython version 0.20 or higher (optional, to generate _pydmrg.cpp)
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* Make patches to Block
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- in spinblock.h, change 'class SpinBlock', make members public
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- in input.h, change 'class Input', make members public
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* Compile Block code with flag -fPIC to get libqcdmrg.so
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make libqcdmrg.so
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* Compile and install pydmrg
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cd pydmrg/core
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mkdir build; cd build
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cmake ..
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make
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* To make python be able to find pydmrg, add the path of Block code to
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PYTHONPATH, , e.g.
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echo 'export PYTHONPATH=/home/opt/Block:$PYTHONPATH' >> ~/.bashrc
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* Use Intel MKL as BLAS library
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- add '-lmkl_avx' or '-lmkl_mc -lmkl_def' in Block makefile e.g.
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LAPACKBLAS = -L${MKLLIB} -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_avx
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then compile libqcdmrg.so again
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- cmake with options -DBLA_VENDOR=Intel10_64lp
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cd build; cmake .. -DBLA_VENDOR=Intel10_64lp; make
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Structure
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---------
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+-----------------------------------------------+
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Pydmrg layer | pydmrg.Wavefunction, pydmrg.SpinBlock ... |
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+-----------------------------------------------+
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A | A | A |
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| V | V | V
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+-----------------------------------------------+
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Python C-API layer | _dmrg.RawWavefunction, _dmrg.RawSpinBlock ... |
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+-----------------------------------------------+
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A | A | A |
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| V | V | V
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+-----------------------------------------------+
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Block code layer | Block.Wavefunction, Block.SpinBlock ... |
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+-----------------------------------------------+
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* _dmrg is a lower interface layer which directly access Block code.
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It provides the most basic functions or class to represent the
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intrinsic data structure of Block. The raw data are then wrapped in
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these xxx.py
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* In _dmrg, a raw class use a pointer _this to save only one instance of
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the Block class. So the memory can be managed by GC of python through
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raw class.
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* sanity check or complicated stuff in xxx.py

‎pydmrg/TODO

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2014-04-30
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* natural way to handle global variables in global.h, e.g. v_1, v_2
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* direct access to dmrginp
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* fake input parser
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* restart
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* op_components.C

‎pydmrg/__init__.py

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#
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# File: __init__.py
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# Author: Qiming Sun <[email protected]>
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#
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from param import *
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from utils import *
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from wavefunction import Wavefunction
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from quanta import SpinQuantum
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from rotationmat import RotationMatrix
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from spinblock import SpinBlock, InitStartingBlock, InitNewSystemBlock, \
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InitNewEnvironmentBlock, InitBigBlock
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from stateinfo import StateInfo, CollectQuanta, TensorProduct
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from dmrg import DMRGEnv, dmrg_single
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from sweep import do_one, block_cycle, Startup, BlockAndDecimate, \
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RenormaliseFrom
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‎pydmrg/core/CMakeLists.txt

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cmake_minimum_required (VERSION 2.8)
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project (pydmrg)
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set(BLOCKDIR ${PROJECT_SOURCE_DIR}/../..)
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message("Block src dir is ${BLOCKDIR}\n")
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#jset(LAPACK_LIBRARIES "-L${MKL_LIB_PATH} -I${MKLINCLUDE} -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lmkl_avx -lm")
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#jset(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${LAPACK_LIBRARIES}")
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set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -g -O1 -std=c++0x")
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#set(CMAKE_CXX_COMPILER "/usr/bin/g++")
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set(CMAKE_VERBOSE_MAKEFILE OFF)
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set(CMAKE_INCLUDE_CURRENT_DIR ON)
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include_directories(
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${BLOCKDIR}
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${BLOCKDIR}/include
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${BLOCKDIR}/newmat10
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${BLOCKDIR}/modules/twopdm
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${BLOCKDIR}/modules/onepdm
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${BLOCKDIR}/modules/four_index_ops
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${BLOCKDIR}/modules/npdm
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${BLOCKDIR}/modules/three_index_ops
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${BLOCKDIR}/modules/two_index_ops
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${BLOCKDIR}/modules/generate_blocks)
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find_package(BLAS REQUIRED)
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find_package(OpenMP)
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if (OPENMP_FOUND)
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set(_OPENMP 1)
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endif()
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# without MPI
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set(SERIAL 1)
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set(FAST_MTP 1)
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find_package(PythonInterp REQUIRED)
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find_package(PythonLibs REQUIRED)
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execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import numpy; print numpy.get_include()"
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OUTPUT_VARIABLE NUMPY_INCLUDE)
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include_directories(${PYTHON_INCLUDE_DIRS} ${NUMPY_INCLUDE})
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set(Boost_USE_STATIC_LIBS off)
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set(Boost_USE_MULTITHREADED off)
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#target_link_libraries(${Boost_LIBRARY_DIRS})
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set(Boost_COMPONENTS serialization filesystem system)
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find_package(Boost 1.47.0 COMPONENTS ${Boost_COMPONENTS})
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include_directories(${Boost_INCLUDE_DIRS})
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configure_file(
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"${PROJECT_SOURCE_DIR}/config.h.in"
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"${PROJECT_BINARY_DIR}/config.h")
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#execute_process(COMMAND cython --cplus _dmrg.pyx)
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link_directories(
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${BLOCKDIR}/newmat10
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${BLOCKDIR})
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add_library(_dmrg SHARED
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_dmrg.cpp quanta.cc rotmat.cc wavefn.cc stateinfo.cc spinblock.cc
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hacks.cc)
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set_target_properties(_dmrg PROPERTIES PREFIX ""
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LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}/../)
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target_link_libraries(_dmrg
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qcdmrg newmat
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${Boost_LIBRARIES} ${BLAS_LIBRARIES})
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