Improvements to the Sparse classes (evangelistalab#386)

* Coded alpha creation transposition

* Coded operator product

* Add test case

* Introduce new class

* Implemented a commutator function

* Transitioned to unordered_map

* Implement commutator

* Implemented similarity transformation on the C++ side

* Implemented low-level similarity transformation

* Improved printing

* Implement second version of operator product

* Algorithmic improvements

* Megalorewrite

* Fixed some tests

* Fixed some more tests

* Fixed tutorials

* Some work on exponential code

* Improved screening in SparseExp

* Implement faster function to apply operator to state

* Simplified SparseFactExp class

* Add comments

* Use templated class for SparseState

* Rename files

* Fix some test cases

* Fixed bug in ci occupation code

* Merge fixes to GHA from Brian and fix issues

* Add missing header

* Add limits header

* Add missing <functional> include to sq_operator_string.h

* Clean before test

* Switch to forte methods tests

* Run on one thread

* Print failed tests

* Add python

* Relax energy test

* Update tests

Author: fevangelista

.github/workflows/python-package-conda.yml

@@ -1,34 +1,64 @@
 name: Python Package using Conda
 
-on: [push]
+on: [push, pull_request]
 
 jobs:
   build-linux:
     runs-on: ubuntu-latest
-    strategy:
-      max-parallel: 5
+    defaults:
+      run:
+        shell: bash -el {0}   
 
     steps:
-    - uses: actions/checkout@v3
-    - name: Set up Python 3.10
-      uses: actions/setup-python@v3
+    - name: Checkout code
+      uses: actions/checkout@v4
       with:
-        python-version: '3.10'
-    - name: Add conda to system path
-      run: |
-        # $CONDA is an environment variable pointing to the root of the miniconda directory
-        echo $CONDA/bin >> $GITHUB_PATH
-    - name: Install dependencies
+        submodules: 'true'
+
+    - name: Setup Conda
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        activate-environment: forte
+        environment-file: environment.yml
+        channels: conda-forge
+        show-channel-urls: true
+        python-version: '3.11'
+        auto-activate-base: false
+        add-pip-as-python-dependency: true
+
+    - name: Install ambit
       run: |
-        conda env update --file environment.yml --name base
-    - name: Lint with flake8
+        conda info
+        conda list
+        cd $HOME
+        git clone https://github.com/jturney/ambit.git
+        cd ambit
+        cmake -H. -Bobjdir -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=$HOME/bin/ambit
+        cd objdir
+        make -j4
+        make install
+
+    - name: Compile psi4
       run: |
-        conda install flake8
-        # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
-    - name: Test with pytest
+        cd $HOME        
+        git clone https://github.com/psi4/psi4.git
+        cd psi4
+        git pull origin master --tags 
+        git fetch origin "refs/tags/*:refs/tags/*"
+        cmake -H. -Bobjdir -DCMAKE_BUILD_TYPE=Debug -DCMAKE_INSTALL_PREFIX=$HOME/psi4bin -DENABLE_ecpint=ON
+        cd objdir
+        make -j4
+
+    - name: Compile forte
       run: |
-        conda install pytest
+        export PYTHONPATH=$PYTHONPATH:$HOME/psi4/objdir/stage/lib:$HOME/bin/ambit/lib
+        export AMBITPATH=$HOME/bin/ambit
+        export PATH=$PATH:$HOME/psi4/objdir/stage/bin
+        cd $HOME/work/forte/forte
+        python setup.py develop
+        pip list
+        # cd $HOME/work/forte/forte/tests/pytest
         # pytest
+        export OPENBLAS_NUM_THREADS=1
+        cd $HOME/work/forte/forte/tests/methods
+        python run_forte_tests.py --failed_dump --bw

environment.yml

@@ -0,0 +1,28 @@
+name: forte
+
+dependencies:
+    - python=3.11
+    - pip
+    - pybind11
+    - cxx-compiler
+    - mkl
+    - cmake
+    - numpy
+    - scipy
+    - eigen
+    - boost
+    - pint
+    - pydantic
+    - pyyaml
+    - py-cpuinfo
+    - hdf5
+    - yaml
+    - pytest
+    - conda-forge::lcov
+    - conda-forge::libint
+    - conda-forge::libxc
+    - psi4::gau2grid
+    - conda-forge::qcelemental
+    - conda-forge::qcengine
+    - conda-forge::optking
+

forte/CMakeLists.txt

@@ -253,8 +253,9 @@ sparse_ci/sparse_operator.cc
 sparse_ci/sparse_exp.cc
 sparse_ci/sparse_fact_exp.cc
 sparse_ci/sparse_hamiltonian.cc
-sparse_ci/sq_operator.cc
-sparse_ci/sparse_state_vector.cc
+sparse_ci/sq_operator_string.cc
+sparse_ci/sq_operator_string_ops.cc
+sparse_ci/sparse_state.cc
 v2rdm/v2rdm.cc
 )
 

forte/api/active_space_integrals_api.cc

@@ -43,6 +43,7 @@ void export_ActiveSpaceIntegrals(py::module& m) {
                                                                             "ActiveSpaceIntegrals")
         .def("slater_rules", &ActiveSpaceIntegrals::slater_rules,
              "Compute the matrix element of the Hamiltonian between two determinants")
+        .def("energy", &ActiveSpaceIntegrals::energy, "Return the energy of a determinant")
         .def("nuclear_repulsion_energy", &ActiveSpaceIntegrals::nuclear_repulsion_energy,
              "Get the nuclear repulsion energy")
         .def("frozen_core_energy", &ActiveSpaceIntegrals::frozen_core_energy,