diff --git a/.github/actions/build-wheel/entrypoint.sh b/.github/actions/build-wheel/entrypoint.sh
index 2d1c0b32..b4dbb8af 100755
--- a/.github/actions/build-wheel/entrypoint.sh
+++ b/.github/actions/build-wheel/entrypoint.sh
@@ -21,6 +21,8 @@ elif [ "${PYTHON_VERSION}" = "3.11" ]; then
     PY_VER=cp311-cp311
 elif [ "${PYTHON_VERSION}" = "3.12" ]; then
     PY_VER=cp312-cp312
+elif [ "${PYTHON_VERSION}" = "3.13-dev" ]; then
+    PY_VER=cp313-cp313
 fi
 
 PY_EXE=/opt/python/"${PY_VER}"/bin/python3
@@ -35,9 +37,9 @@ $(cat $(which auditwheel) | head -1 | awk -F'!' '{print $2}') -m pip install set
 
 if [ "${PARALLEL}" = "mpi" ]; then
     yum install -y wget openssh-clients openssh-server
-    wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.6.tar.gz
-    tar zxf openmpi-4.1.6.tar.gz
-    cd openmpi-4.1.6
+    wget https://download.open-mpi.org/release/open-mpi/v5.0/openmpi-5.0.5.tar.gz
+    tar zxf openmpi-5.0.5.tar.gz
+    cd openmpi-5.0.5
     ./configure --prefix=/usr/local |& tee config.out
     make -j 4 |& tee make.out
     make install |& tee install.out
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index ad387b25..ef7acd00 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -23,12 +23,14 @@ jobs:
 
     strategy:
       matrix:
-        os: [ ubuntu-20.04, macos-12, windows-2022 ]
-        python: [ 3.12 ]
+        os: [ ubuntu-20.04, macos-13, macos-14, windows-2022 ]
+        python: [ '3.13-dev' ]
         plat: [ x86_64 ]
-        parallel: [ mpi, serial, serial-pytest, any-symm-pytest ]
+        parallel: [ mpi, serial, serial-pytest, any-symm-pytest, main-test ]
         exclude:
-          - os: macos-12
+          - os: macos-13
+            parallel: mpi
+          - os: macos-14
             parallel: mpi
           - os: windows-2022
             parallel: mpi
@@ -41,13 +43,19 @@ jobs:
           python-version: ${{ matrix.python }}
 
       - name: install requirements (linux / macos)
-        if: matrix.os == 'macos-12' || matrix.os == 'ubuntu-20.04'
+        if: matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04'
         env:
           MKLROOT: ~/.local
         run: |
           python -m pip install pip build twine setuptools --upgrade
           python -m pip install mkl==2021.4 mkl-include intel-openmp numpy 'cmake>=3.19' pybind11==2.12.0
 
+      - name: install requirements (linux / macos)
+        if: matrix.os == 'macos-14'
+        run: |
+          python -m pip install pip build twine setuptools --upgrade
+          python -m pip install numpy 'cmake>=3.19' pybind11==2.12.0
+
       - name: install requirements (linux / mpi)
         if: matrix.parallel == 'mpi' && matrix.os == 'ubuntu-20.04'
         run: |
@@ -110,7 +118,7 @@ jobs:
           getconf LONG_BIT
 
       - name: build gtest (macos)
-        if: matrix.os == 'macos-12'
+        if: matrix.os == 'macos-13'
         env:
           HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1
         run: |
@@ -123,11 +131,25 @@ jobs:
           brew install libomp
           cp /usr/local/opt/libomp/include/*.h /usr/local/include/
 
+      - name: build gtest (macos)
+        if: matrix.os == 'macos-14'
+        env:
+          GTESTROOT: ~/gtest
+          HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1
+        run: |
+          git clone -b release-1.8.0 https://github.com/google/googletest
+          cd googletest
+          cmake CMakeLists.txt -DCMAKE_INSTALL_PREFIX=${GTESTROOT}
+          make
+          make install
+          brew update
+          brew install libomp
+
       - name: build test (serial-pytest, linux | macos)
-        if: matrix.parallel == 'serial-pytest' && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-12')
+        if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13')
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           CC: gcc-9
           CXX: g++-9
         run: |
@@ -137,8 +159,24 @@ jobs:
           cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON
           make -j 2
 
+      - name: build test (serial-pytest, macos-arm64)
+        if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && matrix.os == 'macos-14'
+        env:
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
+          CC: gcc-9
+          CXX: g++-9
+        run: |
+          mkdir build
+          cd build
+          cmake --version
+          export OMPROOT=$(brew --prefix libomp)
+          cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DOMP_LIB=OMP \
+            -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SG=ON -DFORCE_LIB_ABS_PATH=OFF \
+            -DAPPLE_ACC_SINGLE_PREC=OFF
+          make -j 2
+
       - name: build test (serial-pytest, windows)
-        if: matrix.parallel == 'serial-pytest' && matrix.os == 'windows-2022'
+        if: (matrix.parallel == 'serial-pytest' || matrix.parallel == 'main-test') && matrix.os == 'windows-2022'
         env:
           BLAS_ROOT: D:\a\openblas
         run: |
@@ -150,10 +188,10 @@ jobs:
           cmake --build . -j 2 --config Release -- '/v:d'
 
       - name: build test (any-symm-pytest, linux | macos)
-        if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-12')
+        if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'ubuntu-20.04' || matrix.os == 'macos-13')
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           CC: gcc-9
           CXX: g++-9
         run: |
@@ -163,6 +201,22 @@ jobs:
           cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SU2SZ=OFF -DUSE_SANY=ON
           make -j 2
 
+      - name: build test (any-symm-pytest, macos-arm64)
+        if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'macos-14'
+        env:
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
+          CC: gcc-9
+          CXX: g++-9
+        run: |
+          mkdir build
+          cd build
+          cmake --version
+          export OMPROOT=$(brew --prefix libomp)
+          cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DBUILD_LIB=ON -DOMP_LIB=OMP \
+            -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SU2SZ=OFF -DUSE_SANY=ON -DFORCE_LIB_ABS_PATH=OFF \
+            -DAPPLE_ACC_SINGLE_PREC=OFF
+          make -j 2
+
       - name: build test (any-symm-pytest, windows)
         if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'windows-2022'
         env:
@@ -201,10 +255,10 @@ jobs:
           make -j 2
 
       - name: build test (serial, macos)
-        if: matrix.parallel == 'serial' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial' && matrix.os == 'macos-13'
         env:
           MKLROOT: ~/.local
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
         run: |
           mkdir build_test
           cd build_test
@@ -212,6 +266,21 @@ jobs:
           cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=ON -DUSE_SG=ON
           make -j 2
 
+      - name: build test (serial, macos-arm64)
+        if: matrix.parallel == 'serial' && matrix.os == 'macos-14'
+        env:
+          GTESTROOT: ~/gtest
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
+        run: |
+          mkdir build_test
+          cd build_test
+          cmake --version
+          export OMPROOT=$(brew --prefix libomp)
+          cmake .. -DUSE_MKL=OFF -DARCH_ARM64=ON -DCMAKE_CXX_FLAGS=-I${OMPROOT}/include -DBUILD_TEST=ON -DOMP_LIB=OMP \
+            -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=OFF -DUSE_SG=ON -DGTEST_ROOT=${GTESTROOT} \
+            -DFORCE_LIB_ABS_PATH=OFF -DSIMPLE_TEST=ON
+          make -j 2
+
       - name: run test (serial, windows)
         if: matrix.parallel == 'serial' && matrix.os == 'windows-2022'
         env:
@@ -238,7 +307,7 @@ jobs:
           ./block2_tests
 
       - name: run test (serial, macos)
-        if: matrix.parallel == 'serial' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
           cd build_test
           ./block2_tests
@@ -250,7 +319,7 @@ jobs:
         run: |
           $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC'
           $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe"
-          & $dumpbin /DEPENDENTS .\build\Release\block2.cp312-win_amd64.pyd
+          & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd
           $xpwd = Get-Location
           $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH
           $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH
@@ -263,7 +332,7 @@ jobs:
       - name: run test (serial-pytest, linux)
         if: matrix.parallel == 'serial-pytest' && matrix.os == 'ubuntu-20.04'
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
           if [ "$CPUTYPE" = "AuthenticAMD" ]; then
@@ -273,12 +342,54 @@ jobs:
           py.test -s pyblock2/unit_test/*.py
 
       - name: run test (serial-pytest, macos)
-        if: matrix.parallel == 'serial-pytest' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'serial-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           py.test -s pyblock2/unit_test/*.py
 
+      - name: run test (main-test, windows)
+        if: matrix.parallel == 'main-test' && matrix.os == 'windows-2022'
+        env:
+          BLAS_ROOT: D:\a\openblas
+        run: |
+          $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC'
+          $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe"
+          & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd
+          $xpwd = Get-Location
+          $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH
+          $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH
+          $env:PATH = "${env:Python_ROOT_DIR}\Library\bin;" + $env:PATH
+          $env:PATH = "${env:Python_ROOT_DIR};" + $env:PATH
+          $env:PATH = "$($vcpath[0].FullName)\bin\Hostx64\x64;" + $env:PATH
+          $env:block2main = "${xpwd}\pyblock2\driver\block2main"
+          python -m pip install 'scipy==1.14.1'
+          cd pyblock2\main_test
+          .\run-test.ps1
+
+      - name: run test (main-test, linux)
+        if: matrix.parallel == 'main-test' && matrix.os == 'ubuntu-20.04'
+        run: |
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
+          export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
+          export PATH=$(pwd)/pyblock2/driver:$PATH
+          export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+          if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+            export LD_PRELOAD=$PWD/libfixcpu.so
+          fi
+          echo $LD_PRELOAD
+          cd pyblock2/main_test
+          ./run-test.sh
+
+      - name: run test (main-test, macos)
+        if: matrix.parallel == 'main-test' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
+        run: |
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
+          export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
+          export PATH=$(pwd)/pyblock2/driver:$PATH
+          cd pyblock2/main_test
+          ./run-test.sh
+
       - name: run test (any-symm-pytest, windows)
         if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'windows-2022'
         env:
@@ -286,7 +397,7 @@ jobs:
         run: |
           $vcpath = Get-ChildItem 'C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Tools\MSVC'
           $dumpbin = "$($vcpath[0].FullName)\bin\Hostx64\x64\dumpbin.exe"
-          & $dumpbin /DEPENDENTS .\build\Release\block2.cp312-win_amd64.pyd
+          & $dumpbin /DEPENDENTS .\build\Release\block2.cp313-win_amd64.pyd
           $xpwd = Get-Location
           $env:PYTHONPATH = "${xpwd};${xpwd}\build\Release;" + $env:PYTHONPATH
           $env:PATH = "${env:BLAS_ROOT}\bin;" + $env:PATH
@@ -299,7 +410,7 @@ jobs:
       - name: run test (any-symm-pytest, linux)
         if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'ubuntu-20.04'
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
           if [ "$CPUTYPE" = "AuthenticAMD" ]; then
@@ -309,9 +420,9 @@ jobs:
           py.test -s pyblock2/unit_test/*.py --symm sany
 
       - name: run test (any-symm-pytest, macos)
-        if: matrix.parallel == 'any-symm-pytest' && matrix.os == 'macos-12'
+        if: matrix.parallel == 'any-symm-pytest' && (matrix.os == 'macos-13' || matrix.os == 'macos-14')
         run: |
-          python -m pip install pytest 'pyscf==2.5.0' 'scipy==1.12.0'
+          python -m pip install pytest 'pyscf==2.6.2' 'scipy==1.14.1'
           export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
           py.test -s pyblock2/unit_test/*.py --symm sany
 
@@ -342,17 +453,17 @@ jobs:
 
     strategy:
       matrix:
-        os: [ ubuntu-20.04, macos-12, windows-2022, macos-14 ]
-        python: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12' ]
+        os: [ ubuntu-20.04, macos-13, windows-2022, macos-14 ]
+        python: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12', '3.13-dev' ]
         manylinux: [ 2014 ]
         plat: [ x86_64, arm64 ]
         parallel: [ mpi, serial ]
         exclude:
-          - os: macos-12
+          - os: macos-13
             parallel: mpi
           - os: macos-14
             parallel: mpi
-          - os: macos-12
+          - os: macos-13
             plat: arm64
           - os: macos-14
             plat: x86_64
@@ -373,7 +484,7 @@ jobs:
           python-version: ${{ matrix.python }}
 
       - name: install requirements (linux / macos)
-        if: matrix.os == 'macos-12' || matrix.os == 'ubuntu-20.04'
+        if: matrix.os == 'macos-13' || matrix.os == 'ubuntu-20.04'
         env:
           MKLROOT: ~/.local
         run: |
@@ -430,10 +541,10 @@ jobs:
           delvewheel repair "$($rr[0].FullName)" -v -w dist
 
       - name: build wheels (macos-x86_64)
-        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-12' && matrix.plat == 'x86_64'
+        if: startsWith(github.ref, 'refs/tags/') && matrix.os == 'macos-13' && matrix.plat == 'x86_64'
         env:
           TAG_STRING: ${{ github.event.ref }}
-          MACOSX_DEPLOYMENT_TARGET: '10.9'
+          MACOSX_DEPLOYMENT_TARGET: '11.0'
           HOMEBREW_NO_INSTALLED_DEPENDENTS_CHECK: 1
         run: |
           brew update
@@ -534,7 +645,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.12
+          python-version: '3.13-dev'
 
       - name: build source dist (serial)
         env:
@@ -596,7 +707,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.12
+          python-version: '3.13-dev'
 
       - name: build source dist (serial)
         env:
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8879d231..f0de56bd 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -27,6 +27,7 @@ OPTION(USE_PCH "Build precompiled headers" ON)
 OPTION(FORCE_LIB_ABS_PATH "Using absolute path when linking libraries" ON)
 # For BUILD_CLIB, local static variables may vaiolate ODR in .so and .exe.
 OPTION(USE_GLOBAL_VARIABLE "Use global variable instead of local static ones" ON)
+OPTION(SIMPLE_TEST "Only compile basic unit tests" OFF)
 
 IF (NOT ${USE_DMRG})
     SET(USE_BIG_SITE OFF)
@@ -785,7 +786,11 @@ IF (${BUILD_TEST})
     FIND_PACKAGE(GTest REQUIRED)
     INCLUDE_DIRECTORIES(${GTEST_INCLUDE_DIRS})
 
-    FILE(GLOB TSRCS unit_test/test_*.cpp)
+    IF (${SIMPLE_TEST})
+        FILE(GLOB TSRCS unit_test/test_wick_*.cpp unit_test/test_npdm_*.cpp unit_test/test_dmrg_*.cpp)
+    ELSE()
+        FILE(GLOB TSRCS unit_test/test_*.cpp)
+    ENDIF()
     MESSAGE(STATUS "TSRCS = ${TSRCS}")
 
     IF ((NOT APPLE) AND (NOT WIN32))
diff --git a/README.md b/README.md
index 1bd55781..3eede7a7 100644
--- a/README.md
+++ b/README.md
@@ -46,7 +46,7 @@ One can install ``block2`` using ``pip`` (note: for very new Python versions, th
 
       pip install block2
 
-* Hybrid openMP/MPI version (requiring openMPI 4.1.x)
+* Hybrid openMP/MPI version (requiring openMPI 5.0.x for ``block2-mpi >= 0.5.3`` or 4.1.x for ``block2-mpi <= 0.5.2`` and ``block2-mpi <= 0.5.3rc19``)
 
       pip install block2-mpi
 
diff --git a/docs/source/user/advanced.rst b/docs/source/user/advanced.rst
index 280b41bf..de69cc9e 100644
--- a/docs/source/user/advanced.rst
+++ b/docs/source/user/advanced.rst
@@ -104,6 +104,7 @@ The following input file is used for this step: ::
     spin 0
     irrep 1
 
+    hf_occ integral
     schedule
         0 1000 0 0
     end
diff --git a/docs/source/user/installation.rst b/docs/source/user/installation.rst
index 0f4c662f..2ad6f371 100644
--- a/docs/source/user/installation.rst
+++ b/docs/source/user/installation.rst
@@ -15,7 +15,7 @@ One can install ``block2`` using ``pip``:
 
       pip install block2
 
-* Hybrid openMP/MPI version (requiring openMPI 4.1.x) ::
+* Hybrid openMP/MPI version (requiring openMPI 5.0.x for ``block2-mpi >= 0.5.3`` or 4.1.x for ``block2-mpi <= 0.5.2`` and ``block2-mpi <= 0.5.3rc19``) ::
 
       pip install block2-mpi
 
diff --git a/pyblock2/driver/block2main b/pyblock2/driver/block2main
index eebbe9aa..28b407fd 100755
--- a/pyblock2/driver/block2main
+++ b/pyblock2/driver/block2main
@@ -26,6 +26,14 @@ Author:
     Zhi-Hao Cui
 """
 
+import os
+import sys
+
+if os.name == "nt" and sys.version_info[1] >= 8:
+    for path in os.environ["PATH"].split(";"):
+        if path != "" and os.path.exists(os.path.abspath(path)):
+            os.add_dll_directory(os.path.abspath(path))
+
 from block2 import SZ, SU2, SZK, SU2K, SGF, DoubleFPCodec as FPCodec
 from block2 import Global, OpNamesSet, NoiseTypes, DecompositionTypes, Threading, ThreadingTypes
 from block2 import init_memory, release_memory, set_mkl_num_threads, read_occ, TruncationTypes
@@ -1431,7 +1439,7 @@ if "statespecific" in dic and "proj_weights" in dic:
 
 # prepare mps
 if len(mps_tags) > 1 or ("compression" in dic and "random_mps_init" not in dic) \
-   or "stopt_sampling" in dic:
+   or "stopt_sampling" in dic or "delta_t" in dic:
     nroots = len(mps_tags)
     mps = None
     mps_info = None
@@ -2599,7 +2607,7 @@ if not pre_run:
                          '--', linewidth=1, color='#5FA8AB')
                 plt.plot(ext_dws, ext_eners, 'o', color='#38686A',
                          markerfacecolor='white', markersize=5)
-                plt.text(ddw / 12, emax, "$E(M=\\infty) = %.6f \pm %.6f \\mathrm{\\ Hartree}$" %
+                plt.text(ddw / 12, emax, "$E(M=\\infty) = %.6f \\pm %.6f \\mathrm{\\ Hartree}$" %
                          (reg.intercept, abs(reg.intercept - emin) / 5), color='#38686A', fontsize=12)
                 plt.text(ddw / 12, emax - de / 12, "$R^2 = %.6f$" % (reg.rvalue ** 2),
                          color='#38686A', fontsize=12)
@@ -4366,9 +4374,34 @@ if not pre_run:
                 "A tag name must be given for the keyword copy_mps/restart_copy_mps!")
         if "trans_mps_to_sz" in dic:
             assert "nonspinadapted" not in dic
-            mps.info.load_mutable()
-            mps.load_mutable()
-            cp_mps = trans_mps(UnfusedMPS(mps), copy_tag, mpo.tf.opf.cg)
+
+            if mps.center != 0:
+                xmps = mps.deep_copy(copy_tag + "@TMP")
+                _print('change canonical form ...')
+                cf = str(xmps.canonical_form)
+                ime = MovingEnvironment(impo, xmps, xmps, "IEX")
+                ime.delayed_contraction = OpNamesSet.normal_ops()
+                ime.cached_contraction = cached_contraction
+                ime.init_environments(False)
+                if not complex_mps:
+                    expect = Expect(ime, xmps.info.bond_dim, xmps.info.bond_dim)
+                else:
+                    expect = ComplexExpect(ime, xmps.info.bond_dim, xmps.info.bond_dim)
+                expect.iprint = max(min(outputlevel, 3), 0)
+                expect.solve(True, xmps.center == 0)
+                if MPI is not None:
+                    MPI.barrier()
+                xmps.save_data()
+                if MPI is not None:
+                    MPI.barrier()
+                _print(cf + ' -> ' + xmps.canonical_form)
+            else:
+                xmps = mps
+
+            xmps.info.load_mutable()
+            xmps.load_mutable()
+            targetz = TrSX(xmps.info.target.n, xmps.info.target.twos, xmps.info.target.pg)
+            cp_mps = trans_mps(UnfusedMPS(xmps), copy_tag, mpo.tf.opf.cg, targetz)
             if "resolve_twosz" in dic:
                 res_twosz = int(dic["resolve_twosz"])
                 cp_mps.resolve_singlet_embedding(res_twosz)
diff --git a/pyblock2/main_test/.gitignore b/pyblock2/main_test/.gitignore
new file mode 100644
index 00000000..fa929750
--- /dev/null
+++ b/pyblock2/main_test/.gitignore
@@ -0,0 +1 @@
+*.out
\ No newline at end of file
diff --git a/pyblock2/main_test/000-check.py b/pyblock2/main_test/000-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/000-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/000-main.in b/pyblock2/main_test/000-main.in
new file mode 100644
index 00000000..d548b549
--- /dev/null
+++ b/pyblock2/main_test/000-main.in
@@ -0,0 +1,15 @@
+# Ground State DMRG
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
\ No newline at end of file
diff --git a/pyblock2/main_test/001-check.py b/pyblock2/main_test/001-check.py
new file mode 100644
index 00000000..36ae7608
--- /dev/null
+++ b/pyblock2/main_test/001-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.959626154680) < 1E-6
diff --git a/pyblock2/main_test/001-main.in b/pyblock2/main_test/001-main.in
new file mode 100644
index 00000000..ed1f5970
--- /dev/null
+++ b/pyblock2/main_test/001-main.in
@@ -0,0 +1,15 @@
+# DMRG Targeting States
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 4
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/002-check.py b/pyblock2/main_test/002-check.py
new file mode 100644
index 00000000..ef9e02ca
--- /dev/null
+++ b/pyblock2/main_test/002-check.py
@@ -0,0 +1,14 @@
+import sys, struct
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/002-main.in b/pyblock2/main_test/002-main.in
new file mode 100644
index 00000000..a7b160d5
--- /dev/null
+++ b/pyblock2/main_test/002-main.in
@@ -0,0 +1,17 @@
+# State-Average DMRG
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/003-check.py b/pyblock2/main_test/003-check.py
new file mode 100644
index 00000000..1a02d153
--- /dev/null
+++ b/pyblock2/main_test/003-check.py
@@ -0,0 +1,11 @@
+import sys
+
+energies = [0.0] * 2
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy for root'):
+            idx = int(l.split()[-3])
+            energies[idx] = float(l.split()[-1])
+
+assert abs(energies[0] - -107.654122447525) < 1E-5
+assert abs(energies[1] - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/003-main.in b/pyblock2/main_test/003-main.in
new file mode 100644
index 00000000..ae68f830
--- /dev/null
+++ b/pyblock2/main_test/003-main.in
@@ -0,0 +1,19 @@
+# State-Specific DMRG (ortho)
+#DEP 2
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+statespecific
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/004-check.py b/pyblock2/main_test/004-check.py
new file mode 100644
index 00000000..1a02d153
--- /dev/null
+++ b/pyblock2/main_test/004-check.py
@@ -0,0 +1,11 @@
+import sys
+
+energies = [0.0] * 2
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy for root'):
+            idx = int(l.split()[-3])
+            energies[idx] = float(l.split()[-1])
+
+assert abs(energies[0] - -107.654122447525) < 1E-5
+assert abs(energies[1] - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/004-main.in b/pyblock2/main_test/004-main.in
new file mode 100644
index 00000000..ba503984
--- /dev/null
+++ b/pyblock2/main_test/004-main.in
@@ -0,0 +1,20 @@
+# State-Specific DMRG (level-shift)
+#DEP 2
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+statespecific
+proj_weights 5 5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/005-check.py b/pyblock2/main_test/005-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/005-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/005-main.in b/pyblock2/main_test/005-main.in
new file mode 100644
index 00000000..f018652d
--- /dev/null
+++ b/pyblock2/main_test/005-main.in
@@ -0,0 +1,16 @@
+# Direct level-shift DMRG ground state
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags KET1
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/006-check.py b/pyblock2/main_test/006-check.py
new file mode 100644
index 00000000..36ae7608
--- /dev/null
+++ b/pyblock2/main_test/006-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.959626154680) < 1E-6
diff --git a/pyblock2/main_test/006-main.in b/pyblock2/main_test/006-main.in
new file mode 100644
index 00000000..68eb2a42
--- /dev/null
+++ b/pyblock2/main_test/006-main.in
@@ -0,0 +1,20 @@
+# Direct level-shift DMRG 1st excited state
+#DEP 5
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags KET2
+num_thrds 4
+sweep_tol 1E-14
+
+proj_mps_tags KET1
+proj_weights 5
\ No newline at end of file
diff --git a/pyblock2/main_test/007-check.py b/pyblock2/main_test/007-check.py
new file mode 100644
index 00000000..dc5b5ff6
--- /dev/null
+++ b/pyblock2/main_test/007-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.94375693899154) < 1E-6
diff --git a/pyblock2/main_test/007-main.in b/pyblock2/main_test/007-main.in
new file mode 100644
index 00000000..f1553a10
--- /dev/null
+++ b/pyblock2/main_test/007-main.in
@@ -0,0 +1,20 @@
+# Direct level-shift DMRG 2st excited state
+#DEP 5 6
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags KET3
+num_thrds 4
+sweep_tol 1E-14
+
+proj_mps_tags KET1 KET2
+proj_weights 5 5
\ No newline at end of file
diff --git a/pyblock2/main_test/008-check.py b/pyblock2/main_test/008-check.py
new file mode 100644
index 00000000..ef9e02ca
--- /dev/null
+++ b/pyblock2/main_test/008-check.py
@@ -0,0 +1,14 @@
+import sys, struct
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/008-main.in b/pyblock2/main_test/008-main.in
new file mode 100644
index 00000000..37e55dd7
--- /dev/null
+++ b/pyblock2/main_test/008-main.in
@@ -0,0 +1,21 @@
+# DMRG Mixed with State-Average (step 1)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags KET
+num_thrds 4
+sweep_tol 1E-14
+
+copy_mps
+split_states
diff --git a/pyblock2/main_test/009-check.py b/pyblock2/main_test/009-check.py
new file mode 100644
index 00000000..dc84295c
--- /dev/null
+++ b/pyblock2/main_test/009-check.py
@@ -0,0 +1,15 @@
+import sys, struct
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.94375693899154) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b, c = struct.unpack('ddd', f.read())
+    assert abs(a - -106.9437569390) < 1E-5
+    assert abs(b - -106.9304278080) < 1E-5
+    assert abs(c - -106.8426967564) < 1E-5
diff --git a/pyblock2/main_test/009-main.in b/pyblock2/main_test/009-main.in
new file mode 100644
index 00000000..be553779
--- /dev/null
+++ b/pyblock2/main_test/009-main.in
@@ -0,0 +1,25 @@
+# DMRG Mixed with State-Average (step 2)
+#DEP 8
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 3
+weights 0.5 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags EXKET
+num_thrds 4
+sweep_tol 1E-14
+
+proj_mps_tags KET-0 KET-1
+proj_weights 5 5
+
+copy_mps
+split_states
\ No newline at end of file
diff --git a/pyblock2/main_test/010-check.py b/pyblock2/main_test/010-check.py
new file mode 100644
index 00000000..1b78e590
--- /dev/null
+++ b/pyblock2/main_test/010-check.py
@@ -0,0 +1,9 @@
+import sys, struct
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.795333598887609) < 1E-6
diff --git a/pyblock2/main_test/010-main.in b/pyblock2/main_test/010-main.in
new file mode 100644
index 00000000..1cfe09dc
--- /dev/null
+++ b/pyblock2/main_test/010-main.in
@@ -0,0 +1,20 @@
+# DMRG Mixed with State-Average (step 3)
+#DEP 8 9
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+mps_tags EXXKET
+num_thrds 4
+sweep_tol 1E-14
+
+proj_mps_tags KET-0 KET-1 EXKET-0 EXKET-1 EXKET-2
+proj_weights 5 5 5 5 5
diff --git a/pyblock2/main_test/011-check.py b/pyblock2/main_test/011-check.py
new file mode 100644
index 00000000..965d5ebe
--- /dev/null
+++ b/pyblock2/main_test/011-check.py
@@ -0,0 +1,43 @@
+import sys, os
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.FCI(mf)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym))
+assert abs(mx.e_tot + ecore - -107.654122447525) < 1E-6
+
+dm1, dm2 = mx.make_rdm12(mx.ci, mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm.npy')
+xdm1 = xdm1[0] + xdm1[1]
+
+assert np.linalg.norm(dm1 - xdm1) < 1E-5
+
+xdm2 = np.load('./node0/2pdm.npy')
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert np.linalg.norm(dm2 - xdm2.transpose(0, 3, 1, 2)) < 1E-4
diff --git a/pyblock2/main_test/011-main.in b/pyblock2/main_test/011-main.in
new file mode 100644
index 00000000..5566e0a4
--- /dev/null
+++ b/pyblock2/main_test/011-main.in
@@ -0,0 +1,18 @@
+# DMRG with 1PDM 2PDM
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+onepdm
+twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/012-check.py b/pyblock2/main_test/012-check.py
new file mode 100644
index 00000000..dd8321b6
--- /dev/null
+++ b/pyblock2/main_test/012-check.py
@@ -0,0 +1,50 @@
+import sys, struct, os
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym), nroots=4)
+assert abs(mx.e_tot[0] + ecore - -107.654122447525) < 1E-6
+assert abs(mx.e_tot[1] + ecore - -106.959626154680) < 1E-6
+
+for ir in range(2):
+    dm1, dm2 = mx.make_rdm12(mx.ci[ir], mf.mol.nao, mf.mol.nelec)
+
+    xdm1 = np.load('./node0/1pdm-%d-%d.npy' % (ir, ir))
+    xdm1 = xdm1[0] + xdm1[1]
+
+    assert np.linalg.norm(dm1 - xdm1) < 1E-5
+
+    xdm2 = np.load('./node0/2pdm-%d-%d.npy' % (ir, ir))
+    xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+    assert np.linalg.norm(dm2 - xdm2.transpose(0, 3, 1, 2)) < 1E-4
diff --git a/pyblock2/main_test/012-main.in b/pyblock2/main_test/012-main.in
new file mode 100644
index 00000000..b558fb2d
--- /dev/null
+++ b/pyblock2/main_test/012-main.in
@@ -0,0 +1,20 @@
+# DMRG with 1PDM 2PDM state-average
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+onepdm
+twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/013-check.py b/pyblock2/main_test/013-check.py
new file mode 100644
index 00000000..d0417dca
--- /dev/null
+++ b/pyblock2/main_test/013-check.py
@@ -0,0 +1,49 @@
+import sys, struct, os
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym), nroots=4)
+assert abs(mx.e_tot[0] + ecore - -107.654122447525) < 1E-6
+assert abs(mx.e_tot[1] + ecore - -106.959626154680) < 1E-6
+
+dm1, dm2 = mx.trans_rdm12(mx.ci[0], mx.ci[1], mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm-%d-%d.npy' % (0, 1))
+xdm1 = xdm1[0] + xdm1[1]
+
+assert min(np.linalg.norm(dm1 - f * xdm1) for f in [1, -1]) < 1E-5
+
+xdm2 = np.load('./node0/2pdm-%d-%d.npy' % (0, 1))
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert min(np.linalg.norm(dm2 - f * xdm2.transpose(0, 3, 1, 2)) for f in [1, -1]) < 1E-4
diff --git a/pyblock2/main_test/013-main.in b/pyblock2/main_test/013-main.in
new file mode 100644
index 00000000..99e353ca
--- /dev/null
+++ b/pyblock2/main_test/013-main.in
@@ -0,0 +1,20 @@
+# DMRG with trans 2PDM state-average
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+tran_onepdm
+tran_twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/014-check.py b/pyblock2/main_test/014-check.py
new file mode 100644
index 00000000..c1d2af4d
--- /dev/null
+++ b/pyblock2/main_test/014-check.py
@@ -0,0 +1,46 @@
+import sys, os
+
+energies = [0.0] * 2
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy for root'):
+            idx = int(l.split()[-3])
+            energies[idx] = float(l.split()[-1])
+
+assert abs(energies[0] - -107.654122447525) < 1E-5
+assert abs(energies[1] - -106.959626154680) < 1E-5
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True, verbose=0)
+mf.mol.symmetry = True
+
+mx = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym), nroots=4)
+assert abs(mx.e_tot[0] + ecore - -107.654122447525) < 1E-6
+assert abs(mx.e_tot[1] + ecore - -106.959626154680) < 1E-6
+
+dm1, dm2 = mx.trans_rdm12(mx.ci[0], mx.ci[1], mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm-%d-%d.npy' % (0, 1))
+xdm1 = xdm1[0] + xdm1[1]
+
+assert min(np.linalg.norm(dm1 - f * xdm1) for f in [1, -1]) < 1E-5
+
+xdm2 = np.load('./node0/2pdm-%d-%d.npy' % (0, 1))
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert min(np.linalg.norm(dm2 - f * xdm2.transpose(0, 3, 1, 2)) for f in [1, -1]) < 1E-4
diff --git a/pyblock2/main_test/014-main.in b/pyblock2/main_test/014-main.in
new file mode 100644
index 00000000..f7479c31
--- /dev/null
+++ b/pyblock2/main_test/014-main.in
@@ -0,0 +1,22 @@
+# DMRG with trans 2PDM refined
+#DEP 13
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+statespecific
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+tran_onepdm
+tran_twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/015-check.py b/pyblock2/main_test/015-check.py
new file mode 100644
index 00000000..94d527b3
--- /dev/null
+++ b/pyblock2/main_test/015-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654) < 1E-3
diff --git a/pyblock2/main_test/015-main.in b/pyblock2/main_test/015-main.in
new file mode 100644
index 00000000..f8ccdae7
--- /dev/null
+++ b/pyblock2/main_test/015-main.in
@@ -0,0 +1,18 @@
+# DMRG restart (first step)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule
+0  50  1E-4  1E-3
+4  70  1E-4  1E-3
+end
+twodot_to_onedot 6
+maxiter 10
+num_thrds 4
+sweep_tol 1E-14
diff --git a/pyblock2/main_test/016-check.py b/pyblock2/main_test/016-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/016-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/016-main.in b/pyblock2/main_test/016-main.in
new file mode 100644
index 00000000..3074366f
--- /dev/null
+++ b/pyblock2/main_test/016-main.in
@@ -0,0 +1,22 @@
+# DMRG restart (second step)
+#DEP 15
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule
+0   70  1E-4  1E-3
+4  200  1E-5  1E-6
+8  500  1E-8  0E+0
+end
+twodot_to_onedot 10
+maxiter 16
+num_thrds 4
+sweep_tol 1E-14
+
+fullrestart
\ No newline at end of file
diff --git a/pyblock2/main_test/017-check.py b/pyblock2/main_test/017-check.py
new file mode 100644
index 00000000..d6813ef0
--- /dev/null
+++ b/pyblock2/main_test/017-check.py
@@ -0,0 +1,31 @@
+
+import os
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.FCI(mf)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym))
+assert abs(mx.e_tot + ecore - -107.654122447525) < 1E-6
+
+dm1, dm2 = mx.make_rdm12(mx.ci, mf.mol.nao, mf.mol.nelec)
+
+xdm2 = np.load('./node0/2pdm.npy')
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert np.linalg.norm(dm2 - xdm2.transpose(0, 3, 1, 2)) < 1E-4
diff --git a/pyblock2/main_test/017-main.in b/pyblock2/main_test/017-main.in
new file mode 100644
index 00000000..d2c70597
--- /dev/null
+++ b/pyblock2/main_test/017-main.in
@@ -0,0 +1,18 @@
+# DMRG restart for 2pdm
+#DEP 0
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+restart_twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/018-check.py b/pyblock2/main_test/018-check.py
new file mode 100644
index 00000000..5a0083ec
--- /dev/null
+++ b/pyblock2/main_test/018-check.py
@@ -0,0 +1,41 @@
+import struct, os
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym), nroots=4)
+assert abs(mx.e_tot[0] + ecore - -107.654122447525) < 1E-6
+assert abs(mx.e_tot[1] + ecore - -106.959626154680) < 1E-6
+
+dm1, dm2 = mx.trans_rdm12(mx.ci[0], mx.ci[1], mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm-%d-%d.npy' % (0, 1))
+xdm1 = xdm1[0] + xdm1[1]
+
+assert min(np.linalg.norm(dm1 - f * xdm1) for f in [1, -1]) < 1E-5
+
+xdm2 = np.load('./node0/2pdm-%d-%d.npy' % (0, 1))
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert min(np.linalg.norm(dm2 - f * xdm2.transpose(0, 3, 1, 2)) for f in [1, -1]) < 1E-4
diff --git a/pyblock2/main_test/018-main.in b/pyblock2/main_test/018-main.in
new file mode 100644
index 00000000..6d49af4b
--- /dev/null
+++ b/pyblock2/main_test/018-main.in
@@ -0,0 +1,21 @@
+# State-Averaged DMRG restart for tran 2pdm
+#DEP 2
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+nroots 2
+weights 0.5 0.5
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+restart_tran_onepdm
+restart_tran_twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/019-check.py b/pyblock2/main_test/019-check.py
new file mode 100644
index 00000000..303ac8bd
--- /dev/null
+++ b/pyblock2/main_test/019-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.116397543375) < 1E-6
diff --git a/pyblock2/main_test/019-main.in b/pyblock2/main_test/019-main.in
new file mode 100644
index 00000000..69fd6d76
--- /dev/null
+++ b/pyblock2/main_test/019-main.in
@@ -0,0 +1,17 @@
+# DMRG tran 2pdm (diff irrep, step 1)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 2
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+mps_tags KET
\ No newline at end of file
diff --git a/pyblock2/main_test/020-check.py b/pyblock2/main_test/020-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/020-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/020-main.in b/pyblock2/main_test/020-main.in
new file mode 100644
index 00000000..8acb599b
--- /dev/null
+++ b/pyblock2/main_test/020-main.in
@@ -0,0 +1,17 @@
+# DMRG tran 2pdm (diff irrep, step 2)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+mps_tags BRA
\ No newline at end of file
diff --git a/pyblock2/main_test/021-check.py b/pyblock2/main_test/021-check.py
new file mode 100644
index 00000000..f18959cb
--- /dev/null
+++ b/pyblock2/main_test/021-check.py
@@ -0,0 +1,41 @@
+
+import os
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=7, orbsym=np.array(driver.orb_sym), nroots=1)
+
+mx2 = fci.addons.fix_spin_(fci.FCI(mf), ss=0)
+mx2.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym), nroots=1)
+assert abs(mx2.e_tot + ecore - -107.654122447525) < 1E-6
+assert abs(mx.e_tot + ecore - -107.116397543375) < 1E-6
+
+dm1, dm2 = mx.trans_rdm12(mx.ci, mx2.ci, mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm-%d-%d.npy' % (0, 1))
+xdm1 = xdm1[0] + xdm1[1]
+
+assert min(np.linalg.norm(dm1 - f * xdm1) for f in [1, -1]) < 1E-5
+
+xdm2 = np.load('./node0/2pdm-%d-%d.npy' % (0, 1))
+xdm2 = xdm2[0] + xdm2[2] + xdm2[1] + xdm2[1].transpose(1, 0, 3, 2)
+
+assert min(np.linalg.norm(dm2 - f * xdm2.transpose(3, 0, 2, 1)) for f in [1, -1]) < 1E-4
diff --git a/pyblock2/main_test/021-main.in b/pyblock2/main_test/021-main.in
new file mode 100644
index 00000000..36c4138a
--- /dev/null
+++ b/pyblock2/main_test/021-main.in
@@ -0,0 +1,21 @@
+# DMRG tran 2pdm (diff irrep, step 3)
+#DEP 19 20
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+mps_tags BRA KET
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+restart_tran_onepdm
+restart_tran_twopdm
+conventional_npdm
\ No newline at end of file
diff --git a/pyblock2/main_test/022-check.py b/pyblock2/main_test/022-check.py
new file mode 100644
index 00000000..36a347ac
--- /dev/null
+++ b/pyblock2/main_test/022-check.py
@@ -0,0 +1,47 @@
+import sys, os
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+if os.name == "nt":
+    quit() # pyscf not available on windows
+
+from pyblock2.driver.core import DMRGDriver, SymmetryTypes
+from pyscf import fci
+from pyscf.tools import fcidump
+import numpy as np
+
+driver = DMRGDriver(scratch="./nodex", symm_type=SymmetryTypes.SU2, n_threads=4)
+driver.read_fcidump(filename='../../data/N2.STO3G.FCIDUMP', pg='d2h', iprint=0)
+driver.initialize_system(n_sites=driver.n_sites, n_elec=driver.n_elec,
+    spin=driver.spin, orb_sym=driver.orb_sym)
+h1e, g2e, ecore = driver.h1e, driver.g2e, driver.ecore
+
+mf = fcidump.to_scf('../../data/N2.STO3G.FCIDUMP', molpro_orbsym=True)
+mf.mol.symmetry = True
+
+mx = fci.FCI(mf)
+mx.kernel(h1e, g2e, driver.n_sites, driver.n_elec, tol=1e-12,
+    wfnsym=0, orbsym=np.array(driver.orb_sym))
+assert abs(mx.e_tot + ecore - -107.654122447525) < 1E-6
+
+dm1, dm2 = mx.make_rdm12(mx.ci, mf.mol.nao, mf.mol.nelec)
+
+xdm1 = np.load('./node0/1pdm.npy')
+xdm1 = xdm1[0] + xdm1[1]
+
+assert np.linalg.norm(dm1 - xdm1) < 1E-5
+
+_e_pqqp = np.load('./node0/e_pqqp.npy')
+_e_pqpq = np.load('./node0/e_pqpq.npy')
+_2pdm_spat = dm2.transpose(0, 2, 3, 1)
+_2pdm_spat_pqqp = np.einsum('pqqp->pq', _2pdm_spat)
+_2pdm_spat_pqpq = np.einsum('pqpq->pq', _2pdm_spat)
+
+assert np.linalg.norm(_e_pqqp - _2pdm_spat_pqqp) < 1E-5
+assert np.linalg.norm(_e_pqpq - _2pdm_spat_pqpq) < 1E-5
diff --git a/pyblock2/main_test/022-main.in b/pyblock2/main_test/022-main.in
new file mode 100644
index 00000000..f0963aa9
--- /dev/null
+++ b/pyblock2/main_test/022-main.in
@@ -0,0 +1,17 @@
+# DMRG diag 2pdm
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+diag_twopdm
\ No newline at end of file
diff --git a/pyblock2/main_test/023-check.py b/pyblock2/main_test/023-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/023-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/023-main.in b/pyblock2/main_test/023-main.in
new file mode 100644
index 00000000..926726e6
--- /dev/null
+++ b/pyblock2/main_test/023-main.in
@@ -0,0 +1,23 @@
+# Ground State DMRG (custom schedule)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule
+0  100  1E-4  1E-3
+4  250  1E-4  1E-3
+8  400  1E-5  1E-4
+10 600  1E-6  1E-5
+12 800  1E-7  1E-6
+14 1000 1E-8  1E-7
+16 1000 1E-8  0E+0
+end
+twodot_to_onedot 18
+maxiter 100
+num_thrds 4
+sweep_tol 1E-14
\ No newline at end of file
diff --git a/pyblock2/main_test/024-check.py b/pyblock2/main_test/024-check.py
new file mode 100644
index 00000000..e545ddb7
--- /dev/null
+++ b/pyblock2/main_test/024-check.py
@@ -0,0 +1,20 @@
+import sys
+
+eners, dws = [], []
+
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if "DW" in l:
+            eners.append(float(l.split()[7]))
+            dws.append(float(l.split()[-1]))
+
+eners, dws = eners[3::4], dws[3::4]
+
+import scipy.stats
+reg = scipy.stats.linregress(dws, eners)
+
+assert abs(eners[0] - -107.6541224474) < 1E-6
+assert abs(eners[1] - -107.6541224425) < 1E-6
+assert abs(eners[2] - -107.6541223606) < 1E-6
+assert abs(eners[3] - -107.6541219540) < 1E-6
+assert abs(reg.intercept - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/024-main.in b/pyblock2/main_test/024-main.in
new file mode 100644
index 00000000..e8fedc70
--- /dev/null
+++ b/pyblock2/main_test/024-main.in
@@ -0,0 +1,22 @@
+# Ground State DMRG (reverse schedule)
+#DEP 23
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+twodot
+schedule
+0   35  1E-8  0E+0
+4   30  1E-8  0E+0
+8   25  1E-8  0E+0
+12  20  1E-8  0E+0
+end
+maxiter 16
+num_thrds 4
+sweep_tol 0.0
+fullrestart
\ No newline at end of file
diff --git a/pyblock2/main_test/025-check.py b/pyblock2/main_test/025-check.py
new file mode 100644
index 00000000..b848c747
--- /dev/null
+++ b/pyblock2/main_test/025-check.py
@@ -0,0 +1,13 @@
+import sys
+
+energy = 0
+nat_occ = []
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+        if l.startswith('REORDERED NAT OCC ='):
+            nat_occ = [float(x) for x in l.split()[4:]]
+
+assert abs(energy - -107.654122447525) < 1E-6
+assert abs(nat_occ[0] - 1.999995) < 1E-4
diff --git a/pyblock2/main_test/025-main.in b/pyblock2/main_test/025-main.in
new file mode 100644
index 00000000..93eeeefa
--- /dev/null
+++ b/pyblock2/main_test/025-main.in
@@ -0,0 +1,21 @@
+# Orbital Rotation (step 1)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+onepdm
+irrep_reorder
+nat_orbs ./nodex/N2.NAT.FCIDUMP
+nat_km_reorder
+nat_positive_def
\ No newline at end of file
diff --git a/pyblock2/main_test/026-check.py b/pyblock2/main_test/026-check.py
new file mode 100644
index 00000000..49dfc92d
--- /dev/null
+++ b/pyblock2/main_test/026-check.py
@@ -0,0 +1,7 @@
+import sys
+
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if '<Norm^2>' in l:
+            norm_sq = float(l.split()[-1])
+            assert abs(norm_sq - 1.0) < 1E-6
diff --git a/pyblock2/main_test/026-main.in b/pyblock2/main_test/026-main.in
new file mode 100644
index 00000000..3e2fb1de
--- /dev/null
+++ b/pyblock2/main_test/026-main.in
@@ -0,0 +1,21 @@
+# Orbital Rotation (step 2)
+#DEP 25
+
+sym d2h
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule
+    0 1000 0 0
+end
+num_thrds 4
+
+mps_tags BRA
+orbital_rotation
+delta_t 0.05
+outputlevel 1
+noreorder
+
diff --git a/pyblock2/main_test/027-check.py b/pyblock2/main_test/027-check.py
new file mode 100644
index 00000000..69e01457
--- /dev/null
+++ b/pyblock2/main_test/027-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/027-main.in b/pyblock2/main_test/027-main.in
new file mode 100644
index 00000000..0ebe6cfc
--- /dev/null
+++ b/pyblock2/main_test/027-main.in
@@ -0,0 +1,21 @@
+# Orbital Rotation (step 3)
+#DEP 25 26
+
+sym d2h
+orbitals ./nodex/N2.NAT.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+mps_tags BRA
+restart_oh
+restart_onepdm
+noreorder
diff --git a/pyblock2/main_test/028-check.py b/pyblock2/main_test/028-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/028-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/028-main.in b/pyblock2/main_test/028-main.in
new file mode 100644
index 00000000..84bcbe44
--- /dev/null
+++ b/pyblock2/main_test/028-main.in
@@ -0,0 +1,18 @@
+# MPS SU2 to SZ (step 1)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags KET
\ No newline at end of file
diff --git a/pyblock2/main_test/029-check.py b/pyblock2/main_test/029-check.py
new file mode 100644
index 00000000..e69de29b
diff --git a/pyblock2/main_test/029-main.in b/pyblock2/main_test/029-main.in
new file mode 100644
index 00000000..828fd6fc
--- /dev/null
+++ b/pyblock2/main_test/029-main.in
@@ -0,0 +1,21 @@
+# MPS SU2 to SZ (step 2)
+#DEP 28
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags KET
+restart_copy_mps ZKET
+trans_mps_to_sz
diff --git a/pyblock2/main_test/030-check.py b/pyblock2/main_test/030-check.py
new file mode 100644
index 00000000..69e01457
--- /dev/null
+++ b/pyblock2/main_test/030-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/030-main.in b/pyblock2/main_test/030-main.in
new file mode 100644
index 00000000..49d7d4de
--- /dev/null
+++ b/pyblock2/main_test/030-main.in
@@ -0,0 +1,21 @@
+# MPS SU2 to SZ (step 3)
+#DEP 28 29
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags ZKET
+restart_oh
+nonspinadapted
diff --git a/pyblock2/main_test/031-check.py b/pyblock2/main_test/031-check.py
new file mode 100644
index 00000000..43b0797c
--- /dev/null
+++ b/pyblock2/main_test/031-check.py
@@ -0,0 +1,13 @@
+import sys
+
+energy = 0
+quantum = ''
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+        elif l.startswith('MPS ='):
+            quantum = l.split('< ')[-1].split(' >')[0]
+
+assert abs(energy - -106.939132859667396) < 1E-6
+assert quantum == 'N=14 S=1 PG=0'
diff --git a/pyblock2/main_test/031-main.in b/pyblock2/main_test/031-main.in
new file mode 100644
index 00000000..dc52dd53
--- /dev/null
+++ b/pyblock2/main_test/031-main.in
@@ -0,0 +1,18 @@
+# DMRG Non-singlet-embedding
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags KET
\ No newline at end of file
diff --git a/pyblock2/main_test/032-check.py b/pyblock2/main_test/032-check.py
new file mode 100644
index 00000000..947bec38
--- /dev/null
+++ b/pyblock2/main_test/032-check.py
@@ -0,0 +1,13 @@
+import sys
+
+energy = 0
+quantum = ''
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+        elif l.startswith('MPS ='):
+            quantum = l.split('< ')[-1].split(' >')[0]
+
+assert abs(energy - -106.939132859667396) < 1E-6
+assert quantum == 'N=16 S=0 PG=0'
diff --git a/pyblock2/main_test/032-main.in b/pyblock2/main_test/032-main.in
new file mode 100644
index 00000000..43d6fc29
--- /dev/null
+++ b/pyblock2/main_test/032-main.in
@@ -0,0 +1,19 @@
+# DMRG Singlet-embedding (even sweeps)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 0
+
+irrep_reorder
+mps_tags SEKET
+singlet_embedding
\ No newline at end of file
diff --git a/pyblock2/main_test/033-check.py b/pyblock2/main_test/033-check.py
new file mode 100644
index 00000000..e69de29b
diff --git a/pyblock2/main_test/033-main.in b/pyblock2/main_test/033-main.in
new file mode 100644
index 00000000..2da6f40c
--- /dev/null
+++ b/pyblock2/main_test/033-main.in
@@ -0,0 +1,21 @@
+# DMRG SE to NSE
+#DEP 32
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags SEKET
+restart_copy_mps TKET
+trans_mps_from_singlet_embedding
\ No newline at end of file
diff --git a/pyblock2/main_test/034-check.py b/pyblock2/main_test/034-check.py
new file mode 100644
index 00000000..7584e4e8
--- /dev/null
+++ b/pyblock2/main_test/034-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.939132859667396) < 1E-6
diff --git a/pyblock2/main_test/034-main.in b/pyblock2/main_test/034-main.in
new file mode 100644
index 00000000..c60edd8a
--- /dev/null
+++ b/pyblock2/main_test/034-main.in
@@ -0,0 +1,20 @@
+# DMRG NSE Expectation
+#DEP 32 33
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags TKET
+restart_oh
\ No newline at end of file
diff --git a/pyblock2/main_test/035-check.py b/pyblock2/main_test/035-check.py
new file mode 100644
index 00000000..e69de29b
diff --git a/pyblock2/main_test/035-main.in b/pyblock2/main_test/035-main.in
new file mode 100644
index 00000000..3cdda9d0
--- /dev/null
+++ b/pyblock2/main_test/035-main.in
@@ -0,0 +1,23 @@
+# DMRG SE SU2 to SZ
+#DEP 32
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags SEKET
+restart_copy_mps ZKETM2
+trans_mps_to_sz
+resolve_twosz -2
+normalize_mps
\ No newline at end of file
diff --git a/pyblock2/main_test/036-check.py b/pyblock2/main_test/036-check.py
new file mode 100644
index 00000000..7584e4e8
--- /dev/null
+++ b/pyblock2/main_test/036-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.939132859667396) < 1E-6
diff --git a/pyblock2/main_test/036-main.in b/pyblock2/main_test/036-main.in
new file mode 100644
index 00000000..c2137b74
--- /dev/null
+++ b/pyblock2/main_test/036-main.in
@@ -0,0 +1,21 @@
+# DMRG SE SU2 to SZ Expectation
+#DEP 32 35
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin -2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags ZKETM2
+restart_oh
+nonspinadapted
\ No newline at end of file
diff --git a/pyblock2/main_test/037-check.py b/pyblock2/main_test/037-check.py
new file mode 100644
index 00000000..947bec38
--- /dev/null
+++ b/pyblock2/main_test/037-check.py
@@ -0,0 +1,13 @@
+import sys
+
+energy = 0
+quantum = ''
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+        elif l.startswith('MPS ='):
+            quantum = l.split('< ')[-1].split(' >')[0]
+
+assert abs(energy - -106.939132859667396) < 1E-6
+assert quantum == 'N=16 S=0 PG=0'
diff --git a/pyblock2/main_test/037-main.in b/pyblock2/main_test/037-main.in
new file mode 100644
index 00000000..68e1ee10
--- /dev/null
+++ b/pyblock2/main_test/037-main.in
@@ -0,0 +1,19 @@
+# DMRG Singlet-embedding (odd sweeps)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 29
+num_thrds 4
+sweep_tol 0
+
+irrep_reorder
+mps_tags SEKET
+singlet_embedding
\ No newline at end of file
diff --git a/pyblock2/main_test/038-check.py b/pyblock2/main_test/038-check.py
new file mode 100644
index 00000000..e69de29b
diff --git a/pyblock2/main_test/038-main.in b/pyblock2/main_test/038-main.in
new file mode 100644
index 00000000..0cf428c0
--- /dev/null
+++ b/pyblock2/main_test/038-main.in
@@ -0,0 +1,23 @@
+# DMRG SE SU2 to SZ (odd sweeps)
+#DEP 37
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags SEKET
+restart_copy_mps ZKETM2
+trans_mps_to_sz
+resolve_twosz -2
+normalize_mps
\ No newline at end of file
diff --git a/pyblock2/main_test/039-check.py b/pyblock2/main_test/039-check.py
new file mode 100644
index 00000000..7584e4e8
--- /dev/null
+++ b/pyblock2/main_test/039-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -106.939132859667396) < 1E-6
diff --git a/pyblock2/main_test/039-main.in b/pyblock2/main_test/039-main.in
new file mode 100644
index 00000000..db7b0d50
--- /dev/null
+++ b/pyblock2/main_test/039-main.in
@@ -0,0 +1,21 @@
+# DMRG SE SU2 to SZ Expectation (odd sweeps)
+#DEP 37 38
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin -2
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags ZKETM2
+restart_oh
+nonspinadapted
\ No newline at end of file
diff --git a/pyblock2/main_test/040-check.py b/pyblock2/main_test/040-check.py
new file mode 100644
index 00000000..7c1a7113
--- /dev/null
+++ b/pyblock2/main_test/040-check.py
@@ -0,0 +1,18 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+import numpy as np
+
+dets = np.load('node0/sample-dets.npy')
+vals = np.load('node0/sample-vals.npy')
+
+idx = np.argsort(np.abs(vals))[-1]
+assert np.all(dets[idx] == [3] * 5 + [0, 3] * 2 + [0])
+assert abs(abs(vals[idx]) - 0.957506527063957) < 1E-4
diff --git a/pyblock2/main_test/040-main.in b/pyblock2/main_test/040-main.in
new file mode 100644
index 00000000..e9bff7d2
--- /dev/null
+++ b/pyblock2/main_test/040-main.in
@@ -0,0 +1,19 @@
+# DMRG CSF Coefficients
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags KET
+sample 0.05
\ No newline at end of file
diff --git a/pyblock2/main_test/041-check.py b/pyblock2/main_test/041-check.py
new file mode 100644
index 00000000..7c1a7113
--- /dev/null
+++ b/pyblock2/main_test/041-check.py
@@ -0,0 +1,18 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+import numpy as np
+
+dets = np.load('node0/sample-dets.npy')
+vals = np.load('node0/sample-vals.npy')
+
+idx = np.argsort(np.abs(vals))[-1]
+assert np.all(dets[idx] == [3] * 5 + [0, 3] * 2 + [0])
+assert abs(abs(vals[idx]) - 0.957506527063957) < 1E-4
diff --git a/pyblock2/main_test/041-main.in b/pyblock2/main_test/041-main.in
new file mode 100644
index 00000000..0fde2cd3
--- /dev/null
+++ b/pyblock2/main_test/041-main.in
@@ -0,0 +1,20 @@
+# DMRG DET Coefficients
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+mps_tags KET
+sample 0.05
+nonspinadapted
\ No newline at end of file
diff --git a/pyblock2/main_test/042-check.py b/pyblock2/main_test/042-check.py
new file mode 100644
index 00000000..4688cebb
--- /dev/null
+++ b/pyblock2/main_test/042-check.py
@@ -0,0 +1,9 @@
+import sys
+
+ovlp = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('Compression overlap ='):
+            ovlp = float(l.split()[-1])
+
+assert abs(ovlp - 0.957506527014452) < 1E-6
diff --git a/pyblock2/main_test/042-main.in b/pyblock2/main_test/042-main.in
new file mode 100644
index 00000000..46b5726f
--- /dev/null
+++ b/pyblock2/main_test/042-main.in
@@ -0,0 +1,31 @@
+# MPS Compression
+#DEP 40
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule
+0  250  0 0
+2  125  0 0
+4   62  0 0
+6   31  0 0
+8   15  0 0
+10   7  0 0
+12   3  0 0
+14   1  0 0
+end
+maxiter 16
+num_thrds 4
+sweep_tol 0
+
+compression
+overlap
+read_mps_tags KET
+mps_tags BRA
+
+irrep_reorder
diff --git a/pyblock2/main_test/043-check.py b/pyblock2/main_test/043-check.py
new file mode 100644
index 00000000..fe4783dc
--- /dev/null
+++ b/pyblock2/main_test/043-check.py
@@ -0,0 +1,9 @@
+import sys
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/043-main.in b/pyblock2/main_test/043-main.in
new file mode 100644
index 00000000..9179f673
--- /dev/null
+++ b/pyblock2/main_test/043-main.in
@@ -0,0 +1,21 @@
+# DMRG occ init
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nelec 14
+spin 0
+irrep 1
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+irrep_reorder
+
+warmup occ
+occ 2.000 1.991 1.985 2.000 1.986 0.020 1.931 0.077 1.931 0.077
+cbias 0.2
diff --git a/pyblock2/main_test/044-check.py b/pyblock2/main_test/044-check.py
new file mode 100644
index 00000000..ef9e02ca
--- /dev/null
+++ b/pyblock2/main_test/044-check.py
@@ -0,0 +1,14 @@
+import sys, struct
+
+energy = 0
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('DMRG Energy ='):
+            energy = float(l.split()[-1])
+
+assert abs(energy - -107.654122447525) < 1E-6
+
+with open('node0/dmrg.e', 'rb') as f:
+    a, b = struct.unpack('dd', f.read())
+    assert abs(a - -107.654122447525) < 1E-5
+    assert abs(b - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/044-main.in b/pyblock2/main_test/044-main.in
new file mode 100644
index 00000000..bc2a8403
--- /dev/null
+++ b/pyblock2/main_test/044-main.in
@@ -0,0 +1,15 @@
+# Time-dependent DMRG (step 1 - init)
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nroots 2
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+noreorder
diff --git a/pyblock2/main_test/045-check.py b/pyblock2/main_test/045-check.py
new file mode 100644
index 00000000..e69de29b
diff --git a/pyblock2/main_test/045-main.in b/pyblock2/main_test/045-main.in
new file mode 100644
index 00000000..aa8f474a
--- /dev/null
+++ b/pyblock2/main_test/045-main.in
@@ -0,0 +1,19 @@
+# Time-dependent DMRG (step 2 - split)
+#DEP 44
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+nroots 2
+
+hf_occ integral
+schedule default
+maxM 500
+maxiter 30
+num_thrds 4
+sweep_tol 1E-14
+
+restart_copy_mps
+split_states
+trans_mps_to_complex
+noreorder
diff --git a/pyblock2/main_test/046-check.py b/pyblock2/main_test/046-check.py
new file mode 100644
index 00000000..4d1c6505
--- /dev/null
+++ b/pyblock2/main_test/046-check.py
@@ -0,0 +1,10 @@
+import sys, struct
+
+energies = []
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('T = RE'):
+            energies.append(float(l.split()[9]) / float(l.split()[-1]))
+
+for energy in energies:
+    assert abs(energy - -107.654122447525) < 1E-6
diff --git a/pyblock2/main_test/046-main.in b/pyblock2/main_test/046-main.in
new file mode 100644
index 00000000..70e2dbaf
--- /dev/null
+++ b/pyblock2/main_test/046-main.in
@@ -0,0 +1,20 @@
+# Time-dependent DMRG (step 3 - root 0 td)
+#DEP 44 45
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+hf_occ integral
+schedule
+0 40 0 0
+end
+maxiter 10
+num_thrds 4
+sweep_tol 1E-14
+
+read_mps_tags KET-CPX-0
+mps_tags BRA
+delta_t 0.05i
+target_t 0.20i
+complex_mps
+noreorder
diff --git a/pyblock2/main_test/047-check.py b/pyblock2/main_test/047-check.py
new file mode 100644
index 00000000..a2cd1982
--- /dev/null
+++ b/pyblock2/main_test/047-check.py
@@ -0,0 +1,10 @@
+import sys, struct
+
+energies = []
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('T = RE'):
+            energies.append(float(l.split()[9]) / float(l.split()[-1]))
+
+for energy in energies:
+    assert abs(energy - -106.959626154680) < 1E-6
diff --git a/pyblock2/main_test/047-main.in b/pyblock2/main_test/047-main.in
new file mode 100644
index 00000000..6ad0b0da
--- /dev/null
+++ b/pyblock2/main_test/047-main.in
@@ -0,0 +1,20 @@
+# Time-dependent DMRG (step 4 - root 1 td)
+#DEP 44 45
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+hf_occ integral
+schedule
+0 40 0 0
+end
+maxiter 10
+num_thrds 4
+sweep_tol 1E-14
+
+read_mps_tags KET-CPX-1
+mps_tags BRAEX
+delta_t 0.05i
+target_t 0.20i
+complex_mps
+noreorder
diff --git a/pyblock2/main_test/048-check.py b/pyblock2/main_test/048-check.py
new file mode 100644
index 00000000..5cdecb7f
--- /dev/null
+++ b/pyblock2/main_test/048-check.py
@@ -0,0 +1,23 @@
+import sys
+import numpy as np
+
+energies = np.zeros((4, 4), dtype=complex)
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy'):
+            a, b = [int(c) for c in l.split()[2:5:2]]
+            energies[a, b] = float(l.split()[-1]) * 1j + float(l.split()[-4])
+
+np.save('node0/ovlps.npy', energies)
+
+x = energies[1, 0] / (energies[0, 0] * energies[1, 1]) ** 0.5
+ang = -107.654122447525 * 0.2 % (2 * np.pi)
+
+assert abs(np.abs(x) - 1.0) < 1E-6
+assert abs(abs(np.angle(x) - ang) - 2 * np.pi) < 1E-6
+
+x = energies[3, 2] / (energies[2, 2] * energies[3, 3]) ** 0.5
+ang = -106.959626154680 * 0.2 % (2 * np.pi)
+
+assert abs(np.abs(x) - 1.0) < 1E-6
+assert abs(abs(np.angle(x) - ang) - 2 * np.pi) < 1E-6
diff --git a/pyblock2/main_test/048-main.in b/pyblock2/main_test/048-main.in
new file mode 100644
index 00000000..23280f7a
--- /dev/null
+++ b/pyblock2/main_test/048-main.in
@@ -0,0 +1,19 @@
+# Time-dependent DMRG (step 5 - overlap)
+#DEP 44 45 46 47
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+hf_occ integral
+schedule
+0 40 0 0
+end
+maxiter 10
+num_thrds 4
+sweep_tol 1E-14
+
+mps_tags KET-CPX-0 BRA KET-CPX-1 BRAEX
+restart_tran_oh
+complex_mps
+overlap
+noreorder
diff --git a/pyblock2/main_test/049-check.py b/pyblock2/main_test/049-check.py
new file mode 100644
index 00000000..fc3dc181
--- /dev/null
+++ b/pyblock2/main_test/049-check.py
@@ -0,0 +1,16 @@
+import sys
+import numpy as np
+
+energies = np.zeros((4, 4), dtype=complex)
+with open(sys.argv[1], 'r') as f:
+    for l in f.readlines():
+        if l.startswith('OH Energy'):
+            a, b = [int(c) for c in l.split()[2:5:2]]
+            energies[a, b] = float(l.split()[-1]) * 1j + float(l.split()[-4])
+
+ovlps = np.load('node0/ovlps.npy')
+
+assert abs(energies[0, 0] / ovlps[0, 0] - -107.654122447525) < 1E-5
+assert abs(energies[1, 1] / ovlps[1, 1] - -107.654122447525) < 1E-5
+assert abs(energies[2, 2] / ovlps[2, 2] - -106.959626154680) < 1E-5
+assert abs(energies[3, 3] / ovlps[3, 3] - -106.959626154680) < 1E-5
diff --git a/pyblock2/main_test/049-main.in b/pyblock2/main_test/049-main.in
new file mode 100644
index 00000000..36059db4
--- /dev/null
+++ b/pyblock2/main_test/049-main.in
@@ -0,0 +1,18 @@
+# Time-dependent DMRG (step 6 - energy)
+#DEP 44 45 46 47 48
+
+sym d2h
+orbitals ../../data/N2.STO3G.FCIDUMP
+
+hf_occ integral
+schedule
+0 40 0 0
+end
+maxiter 10
+num_thrds 4
+sweep_tol 1E-14
+
+mps_tags KET-CPX-0 BRA KET-CPX-1 BRAEX
+restart_tran_oh
+complex_mps
+noreorder
diff --git a/pyblock2/main_test/run-test.ps1 b/pyblock2/main_test/run-test.ps1
new file mode 100755
index 00000000..23ffcb7e
--- /dev/null
+++ b/pyblock2/main_test/run-test.ps1
@@ -0,0 +1,47 @@
+#!/usr/bin/env pwsh
+
+for ($i = 0; $i -le 49; $i++) {
+    $formattedI = "{0:D3}" -f $i
+    $inputFile = "$formattedI-main.in"
+    $outputFile = "$formattedI-main.out"
+
+    Write-Output "TEST $formattedI $(Get-Content -First 1 $inputFile)"
+
+    $depLine = Get-Content $inputFile | Select-String -Pattern "#DEP"
+    $depLineProcessed = $depLine -replace "#DEP", "" -replace "^\s+", ""
+    $deps = $depLineProcessed -split "\s+"
+
+    foreach ($j in $deps) {
+        $formattedJ = "{0:D3}" -f [int]$j
+        $depInputFile = "$formattedJ-main.in"
+        $depOutputFile = "$formattedJ-main.out"
+
+        Write-Output "-- DEP $formattedJ $(Get-Content -First 1 $depInputFile)"
+
+        python $env:block2main $depInputFile > $depOutputFile
+        if ($LASTEXITCODE -ne 0) {
+            Get-Content $depOutputFile | Write-Output
+            Write-Output "$formattedJ DEP FAILED!"
+            exit 3
+        }
+
+        python "$formattedJ-check.py" $depOutputFile
+        Remove-Item $depOutputFile
+    }
+
+    python $env:block2main $inputFile > $outputFile
+    if ($LASTEXITCODE -ne 0) {
+        Get-Content $outputFile | Write-Output
+        Write-Output "$formattedI RUN FAILED!"
+        exit 1
+    }
+
+    python "$formattedI-check.py" $outputFile
+    if ($LASTEXITCODE -ne 0) {
+        Get-Content $outputFile | Write-Output
+        Write-Output "$formattedI WRONG NUMBER!"
+        exit 2
+    }
+
+    Remove-Item -Recurse $outputFile, "node0", "nodex"
+}
diff --git a/pyblock2/main_test/run-test.sh b/pyblock2/main_test/run-test.sh
new file mode 100755
index 00000000..47c5c2a3
--- /dev/null
+++ b/pyblock2/main_test/run-test.sh
@@ -0,0 +1,35 @@
+#! /usr/bin/env bash
+
+if [ "x$1" != "x" ]; then
+    RANGE=$1
+else
+    RANGE=$(seq 0 49)
+fi
+
+for i in $RANGE; do
+    echo "TEST $(printf "%03d" $i)  " $(head -n 1 $(printf "%03d" $i)-main.in)
+    for j in $(grep "#DEP" $(printf "%03d" $i)-main.in | awk '{$1=""; print $0}'); do
+        echo -- DEP $(printf "%03d" $j) $(head -n 1 $(printf "%03d" $j)-main.in)
+        block2main $(printf "%03d" $j)-main.in > $(printf "%03d" $j)-main.out
+        if [ $? -ne 0 ]; then
+            cat $(printf "%03d" $j)-main.out
+            echo "$(printf "%03d" $j) DEP FAILED!"
+            exit 3
+        fi
+        python3 $(printf "%03d" $j)-check.py $(printf "%03d" $j)-main.out
+        rm $(printf "%03d" $j)-main.out
+    done
+    block2main $(printf "%03d" $i)-main.in > $(printf "%03d" $i)-main.out
+    if [ $? -ne 0 ]; then
+        cat $(printf "%03d" $i)-main.out
+        echo "$(printf "%03d" $i) RUN FAILED!"
+        exit 1
+    fi
+    python3 $(printf "%03d" $i)-check.py $(printf "%03d" $i)-main.out
+    if [ $? -ne 0 ]; then
+        cat $(printf "%03d" $i)-main.out
+        echo "$(printf "%03d" $i) WRONG NUMBER!"
+        exit 2
+    fi
+    rm -r $(printf "%03d" $i)-main.out node0 nodex
+done