Develop (PR for Testing)

.gitattributes

@@ -0,0 +1,7 @@
+* text=lf
+
+*.h text
+*.hpp text
+*.c text
+*.cc text
+*.cpp text

.gitignore

@@ -4,4 +4,6 @@ cmake-build-*/
 .idea
 repo
 build/
-lab/
+lab/
+dist/
+*.egg-info/*

CMakeLists.txt

@@ -4,6 +4,7 @@
 # cmake .. -G "MSYS Makefiles" -DPYTHON_EXECUTABLE=C:/Users/user/Anaconda3/python.exe
 #
 
+
 cmake_minimum_required(VERSION 3.5)
 project(pitensor)
 
@@ -137,6 +138,7 @@ set(PITENSOR_DEPENDENCY_DIR "${CMAKE_BINARY_DIR}/deps")
 target_include_directories(pitensor PUBLIC "${PITENSOR_DEPENDENCY_DIR}/ITensor")
 
 if(APPLE)
+    message(STATUS "Building for macOS")
     # https://stackoverflow.com/questions/26185978/macos-wchar-h-file-not-found
     set(ITENSOR_PLATFORM macos)
     set(ITENSOR_BLAS_LAPACK_LIBFLAGS "-framework Accelerate")
@@ -150,7 +152,8 @@ if(APPLE)
             debug "${ITENSOR_LIB_DEBUG}"
             general "${ACCELERATE_LIBRARY}"
     )
-elseif(MSYS AND MINGW)
+elseif(MINGW)
+    message(STATUS "Building for MinGW")
     set(CMAKE_AR "gcc-ar")
     set(CMAKE_RANLIB "gcc-ranlib")
 
@@ -161,25 +164,24 @@ elseif(MSYS AND MINGW)
     set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE}")
     set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_RELEASE}")
 
-    if (NOT DEFINED OPENBLAS_ROOT)
+    if (NOT DEFINED MINGW_ROOT)
+        set(MINGW_ROOT "$ENV{MINGW_PREFIX}")
         if(CMAKE_CXX_SIZEOF_DATA_PTR EQUAL 8)
-            set(OPENBLAS_ROOT "/mingw64")
             add_definitions(-DMS_WIN64)
         elseif(CMAKE_CXX_SIZEOF_DATA_PTR EQUAL 4)
-            set(OPENBLAS_ROOT "/mingw32")
         else()
             message(FATAL_ERROR "Unsupported pointer size")
         endif()
     endif()
 
-    target_include_directories(pitensor PUBLIC "${OPENBLAS_ROOT}/include/OpenBLAS")
+    target_include_directories(pitensor PUBLIC "${MINGW_ROOT}/include/OpenBLAS")
     find_library(OPENBLAS_LIBRARY
         NAMES openblas
-        HINTS "${OPENBLAS_ROOT}/lib"
+        HINTS "${MINGW_ROOT}/lib"
     )
     set(ITENSOR_PLATFORM openblas)
     set(ITENSOR_BLAS_LAPACK_LIBFLAGS "${OPENBLAS_LIBRARY}")
-    set(ITENSOR_BLAS_LAPACK_INCLUDEFLAGS "-I${OPENBLAS_ROOT}/include/OpenBLAS")
+    set(ITENSOR_BLAS_LAPACK_INCLUDEFLAGS "-I${MINGW_ROOT}/include/OpenBLAS")
 
     target_link_libraries(pitensor
         PRIVATE
@@ -188,14 +190,30 @@ elseif(MSYS AND MINGW)
     )
     target_link_libraries(pitensor
         PRIVATE
-            # TODO(kyungminlee): dynamically link libraries and include DLL files in setup.py
-            general "-static -static-libgcc -static-libstdc++" # statically link all libraries (without needing DLLs)
-            general "-Wl,-Bstatic"
             general "${OPENBLAS_LIBRARY}"
             general gfortran
             general quadmath
     )
+
+    file(GLOB libopenblas_dll   "${MINGW_ROOT}/bin/libopenblas*.dll")
+    file(GLOB libwinpthread_dll "${MINGW_ROOT}/bin/libwinpthread*.dll")
+    file(GLOB libgfortran_dll   "${MINGW_ROOT}/bin/libgfortran*.dll")
+    file(GLOB libquadmath_dll   "${MINGW_ROOT}/bin/libquadmath*.dll")
+    file(GLOB libstdcpp_dll     "${MINGW_ROOT}/bin/libstdc++*.dll")
+    file(GLOB libgcc_dll        "${MINGW_ROOT}/bin/libgcc*.dll")
+
+    add_custom_target(DllBinaries
+        COMMAND ${CMAKE_COMMAND} -E copy "${libopenblas_dll}"   "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+        COMMAND ${CMAKE_COMMAND} -E copy "${libwinpthread_dll}" "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+        COMMAND ${CMAKE_COMMAND} -E copy "${libgfortran_dll}"   "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+        COMMAND ${CMAKE_COMMAND} -E copy "${libquadmath_dll}"   "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+        COMMAND ${CMAKE_COMMAND} -E copy "${libstdcpp_dll}"     "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+        COMMAND ${CMAKE_COMMAND} -E copy "${libgcc_dll}"        "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}"
+    )
+
+    add_dependencies(pitensor DllBinaries)
 elseif(UNIX)
+    message(STATUS "Building for Linux")
     set(CMAKE_AR "gcc-ar")
     set(CMAKE_RANLIB "gcc-ranlib")
 
@@ -207,8 +225,16 @@ elseif(UNIX)
     set(ITENSOR_PLATFORM lapack)
     set(ITENSOR_BLAS_LAPACK_LIBFLAGS "${LAPACK_LIBRARY} ${BLAS_LIBRARY} -lpthread")
     set(ITENSOR_BLAS_LAPACK_INCLUDEFLAGS "-I${BLAS_LAPACK_ROOT}/include")
-    set(ITENSOR_LIB_OPTIMIZED "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor.a")
-    set(ITENSOR_LIB_DEBUG "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor-g.a")
+
+    #find_library(ITENSOR_LIB_OPTIMIZED NAMES itensor HINTS "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib")
+    #find_library(ITENSOR_LIB_DEBUG NAMES itensor-g HINTS "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib")
+
+    #set(ITENSOR_LIB_OPTIMIZED "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor.a")
+    #set(ITENSOR_LIB_DEBUG "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor-g.a")
+
+    set(ITENSOR_LIB_OPTIMIZED "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor.so")
+    set(ITENSOR_LIB_DEBUG "${PITENSOR_DEPENDENCY_DIR}/ITensor/lib/libitensor-g.so")
+
     target_link_libraries(pitensor
         PRIVATE
             optimized "${ITENSOR_LIB_OPTIMIZED}"
@@ -238,7 +264,7 @@ BLAS_LAPACK_LIBFLAGS=${ITENSOR_BLAS_LAPACK_LIBFLAGS}
 BLAS_LAPACK_INCLUDEFLAGS=${ITENSOR_BLAS_LAPACK_INCLUDEFLAGS}
 OPTIMIZATIONS=-DNDEBUG -Wall ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_RELEASE}
 DEBUGFLAGS=-DDEBUG -Wall -pedantic ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_DEBUG}
-ITENSOR_MAKE_DYLIB=0
+ITENSOR_MAKE_DYLIB=1
 PREFIX=$(THIS_DIR)
 ITENSOR_LIBDIR=$(PREFIX)/lib
 ITENSOR_INCLUDEDIR=$(PREFIX)
@@ -256,6 +282,15 @@ CCFLAGS=-I. $(ITENSOR_INCLUDEFLAGS) $(OPTIMIZATIONS) -Wno-unused-variable
 CCGFLAGS=-I. $(ITENSOR_INCLUDEFLAGS) $(DEBUGFLAGS)
 LIBFLAGS=-L$(ITENSOR_LIBDIR) $(ITENSOR_LIBFLAGS)
 LIBGFLAGS=-L$(ITENSOR_LIBDIR) $(ITENSOR_LIBGFLAGS)
+
+UNAME_S := $(shell uname -s)
+ifeq ($(UNAME_S),Darwin)
+  DYLIB_EXT ?= dylib
+  DYLIB_FLAGS ?= -dynamiclib
+else
+  DYLIB_EXT ?= so
+  DYLIB_FLAGS ?= -shared
+endif
 ")
 
 include(ExternalProject)
@@ -267,13 +302,13 @@ ExternalProject_Add(ITensor_external
     BINARY_DIR   "${PITENSOR_DEPENDENCY_DIR}/ITensor"
     INSTALL_DIR  "${PITENSOR_DEPENDENCY_DIR}/ITensor"
     GIT_REPOSITORY https://github.com/kyungminlee/ITensor.git
-    GIT_TAG pitensor
+    GIT_TAG "pitensor-2.1.1-1"
     UPDATE_COMMAND ""
     PATCH_COMMAND ""
     CONFIGURE_COMMAND "${CMAKE_COMMAND}" -E copy 
         "${PITENSOR_DEPENDENCY_DIR}/options.mk"
         "${PITENSOR_DEPENDENCY_DIR}/ITensor/options.mk"
-    BUILD_COMMAND "make"
+    BUILD_COMMAND "${CMAKE_MAKE_PROGRAM}"
     INSTALL_COMMAND ""
     WORKING_DIRECTORY "${PITENSOR_DEPENDENCY_DIR}/ITensor"
 )

example/dmrg.py

@@ -0,0 +1,27 @@
+import numpy as np
+import pitensor
+
+def main():
+    N = 100
+    sites = pitensor.SpinOne(N)
+    psi = pitensor.MPS(sites)
+    ampo = pitensor.AutoMPO(sites)
+    for j in range(1, N):
+        # Testing all three patterns of term addition to AutoMPO
+        ampo += ("Sz", j, "Sz", j+1)
+        ampo += (0.5, "S+", j, "S-", j+1)
+        hm = pitensor.HTerm(0.5, [pitensor.SiteTerm("S-", j), pitensor.SiteTerm("S+", j+1)])
+        ampo.add(hm)
+
+    H = pitensor.toMPO(ampo)
+
+    sweeps = pitensor.Sweeps(5);
+    sweeps.maxm = [10, 40, 100, 200, 200]
+    sweeps.cutoff = 1E-8
+
+    #energy = pitensor.dmrg(psi, H, sweeps, pitensor.Args(Quiet=True))
+    energy = pitensor.dmrg(psi, H, sweeps, pitensor.Args({'Quiet': True}))
+    print("Ground state energy per site = {:.18f}".format(energy / N))
+
+if __name__=='__main__':
+    main()

example/dmrg_table.py

@@ -0,0 +1,48 @@
+import argparse
+import json
+import numpy as np
+import pitensor
+
+def main():
+    parser = argparse.ArgumentParser("dmrg_table")
+    parser.add_argument("inputjsonfile", type=argparse.FileType('r'))
+    args = parser.parse_args()
+
+    inputjson = json.load(args.inputjsonfile)
+    N = inputjson['N']
+
+    sweepjson = inputjson['sweeps']
+    sweeps = pitensor.Sweeps(len(sweepjson))
+    sweeps.maxm = [s['maxm'] for s in sweepjson]
+    sweeps.minm = [s['minm'] for s in sweepjson]
+    sweeps.cutoff = [s['cutoff'] for s in sweepjson]
+    sweeps.niter = [s['niter'] for s in sweepjson]
+    sweeps.noise = [s['noise'] for s in sweepjson]
+
+    quiet = inputjson['quiet']
+
+    print(sweeps)
+
+    sites = pitensor.SpinOne(N)
+    ampo = pitensor.AutoMPO(sites)
+    for j in range(1, N):
+        ampo += (0.5, "S+", j, "S-", j+1)
+        ampo += (0.5, "S-", j, "S+", j+1)
+        ampo += ("Sz", j, "Sz", j+1)
+
+    H = ampo.toMPO()
+
+    state = pitensor.InitState(sites)
+
+    for i in range(1, N):
+        state.set(i, "Up" if i % 2 == 1 else "Dn")
+    psi = pitensor.MPS(state)
+    print("Initial energy = {}".format(pitensor.overlap(psi, H, psi)))
+
+    energy = pitensor.dmrg(psi, H, sweeps, pitensor.Args(Quiet=quiet))
+
+    print("Ground State energy = {}".format(energy))
+
+
+if __name__=='__main__':
+    main()

example/example.py

@@ -0,0 +1,32 @@
+import numpy as np
+import pitensor
+
+def main():
+    result = []
+    for N in range(10, 200, 10):
+        sites = pitensor.SpinHalf(N);
+        psi = pitensor.MPS(sites)
+        ampo = pitensor.AutoMPO(sites)
+        for j in range(1, N):
+            hz = pitensor.HTerm(1.0, [pitensor.SiteTerm("Sz", j), pitensor.SiteTerm("Sz", j+1)])
+            hp = pitensor.HTerm(0.5, [pitensor.SiteTerm("S+", j), pitensor.SiteTerm("S-", j+1)])
+            hm = pitensor.HTerm(0.5, [pitensor.SiteTerm("S-", j), pitensor.SiteTerm("S+", j+1)])
+
+            ampo.add(hz)
+            ampo.add(hp)
+            ampo.add(hm)
+
+        H = pitensor.toMPO(ampo)
+
+        sweeps = pitensor.Sweeps(5);
+        sweeps.maxm = [10, 40, 100, 200, 200]
+        sweeps.cutoff = 1E-8
+
+        energy = pitensor.dmrg(psi, H, sweeps, pitensor.Args(Quiet=True))
+        result.append((N, energy/N))
+        print("Ground state energy per site = {:.18f}".format(energy / N))
+    result = np.array(result)
+    np.savetxt('GroundStateEnergy.txt', result)
+
+if __name__=='__main__':
+    main()

example/exthubbard.py

@@ -0,0 +1,70 @@
+import argparse
+import json
+import pitensor
+
+def main():
+    parser = argparse.ArgumentParser("exthubbard")
+    parser.add_argument("inputjsonfile", type=argparse.FileType('r'))
+    args = parser.parse_args()
+
+    inputjson = json.load(args.inputjsonfile)
+
+    N = inputjson['N']
+    Npart = inputjson['Npart']
+    sweepjson = inputjson['sweeps']
+    sweeps = pitensor.Sweeps(len(sweepjson))
+    sweeps.maxm = [s['maxm'] for s in sweepjson]
+    sweeps.minm = [s['minm'] for s in sweepjson]
+    sweeps.cutoff = [s['cutoff'] for s in sweepjson]
+    sweeps.niter = [s['niter'] for s in sweepjson]
+    sweeps.noise = [s['noise'] for s in sweepjson]
+
+    t1 = inputjson['t1']
+    t2 = inputjson['t2']
+    U  = inputjson['U']
+    V1 = inputjson['V1']
+    quiet = inputjson['quiet']
+
+    print(sweeps)
+
+    sites = pitensor.Hubbard(N)
+    ampo = pitensor.AutoMPO(sites)
+    for i in range(1, N+1):
+        ampo += (U, "Nupdn", i)
+    for i in range(1, N):
+        ampo += (-t1, "Cdagup", i, "Cup", i+1)
+        ampo += (-t1, "Cdagup", i+1, "Cup", i)
+        ampo += (-t1, "Cdagdn", i, "Cdn", i+1)
+        ampo += (-t1, "Cdagdn", i+1, "Cdn", i)
+        ampo += (V1, "Ntot", i, "Ntot", i+1)
+    for i in range(1, N-1):
+        ampo += (-t2, "Cdagup", i, "Cup", i+1)
+        ampo += (-t2, "Cdagup", i+2, "Cup", i)
+    H = ampo.toIQMPO()
+
+    state = pitensor.InitState(sites)
+    p = Npart
+    for i in range(N, 0, -1):
+        if p > i:
+            print("Doubly occupying site {}".format(i))
+            state.set(i, "UpDn")
+            p -= 2
+        elif p > 0:
+            print("Singly occupying site ".format(i))
+            state.set(i, "Up" if i % 2 == 1 else "Dn")
+            p -= 1
+        else:
+            state.set(i, "Emp")
+
+    psi = pitensor.IQMPS(state)
+    print("Total QN = {}".format(pitensor.totalQN(psi)))
+
+    energy = pitensor.dmrg(psi, H, sweeps, pitensor.Args(Quiet=quiet))
+
+    print("Ground State energy = {}".format(energy))
+
+
+
+
+if __name__=='__main__':
+    main()

example/inputfile_dmrg_table.json

@@ -0,0 +1,11 @@
+{
+  "N": 100,
+  "sweeps": [
+    {"maxm": 50, "minm": 20, "cutoff": 1E-6, "niter": 4, "noise": 1E-7},
+    {"maxm": 50, "minm": 20, "cutoff": 1E-6, "niter": 4, "noise": 1E-7},
+    {"maxm": 50, "minm": 20, "cutoff": 1E-6, "niter": 4, "noise": 1E-7},
+    {"maxm": 50, "minm": 20, "cutoff": 1E-6, "niter": 4, "noise": 1E-7},
+    {"maxm": 50, "minm": 20, "cutoff": 1E-6, "niter": 4, "noise": 1E-7}
+  ],
+  "quiet": false
+}

example/inputfile_exthubbard.json

@@ -0,0 +1,16 @@
+{
+  "N": 100,
+  "Npart": 10,
+  "t1": 1.0,
+  "t2": 0.2,
+  "U" : 1.0,
+  "V1": 0.5,
+  "sweeps": [
+    {"maxm": 50,  "minm": 10, "cutoff": 1E-12, "niter": 2, "noise": 1E-7},
+    {"maxm": 100, "minm": 20, "cutoff": 1E-12, "niter": 2, "noise": 1E-8},
+    {"maxm": 200, "minm": 20, "cutoff": 1E-12, "niter": 2, "noise": 1E-10},
+    {"maxm": 400, "minm": 20, "cutoff": 1E-12, "niter": 2, "noise": 0},
+    {"maxm": 800, "minm": 20, "cutoff": 1E-12, "niter": 2, "noise": 0}
+  ],
+  "quiet": true
+}