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Changelog:
- added support for TD-DMRG with time-independent Hamiltonian
- added Changelog- Loading branch information
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| build*/ | ||
| my* | ||
| .vscode | ||
| **check* | ||
| **resu* | ||
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| image: gitlab.chab.ethz.ch:4567/reiher/docker/qcmaquis-gcc:latest | ||
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| # Pipeline that compiles the code with increasingly complex models | ||
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| stages: | ||
| - buildBasic | ||
| - testBasic | ||
| - buildAdvanced | ||
| - testAdvanced | ||
| - buildFinal | ||
| - testFinal | ||
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| build-electronic: | ||
| stage: build | ||
| stage: buildBasic | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - mkdir buildElectronic && cd buildElectronic | ||
| - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG" ../dmrg | ||
| - make -j4 | ||
| - make -j2 | ||
| artifacts: | ||
| paths: | ||
| - buildElectronic/ | ||
| expire_in: 6h | ||
| when: always | ||
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| testElectronic: | ||
| stage: testBasic | ||
| needs: ["build-electronic"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildElectronic | ||
| - make test -j2 | ||
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| build-relativistic: | ||
| stage: build | ||
| stage: buildAdvanced | ||
| needs: ["testElectronic"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - mkdir buildRelativistic && cd buildRelativistic | ||
| - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG;U1DG" ../dmrg | ||
| - make -j4 | ||
| - make -j2 | ||
| artifacts: | ||
| paths: | ||
| - buildRelativistic/ | ||
| expire_in: 6h | ||
| when: always | ||
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| testRelativistic: | ||
| stage: testAdvanced | ||
| needs: ["build-relativistic"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildRelativistic | ||
| - make test -j2 | ||
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| build-with-nu1: | ||
| stage: build | ||
| stage: buildFinal | ||
| needs: ["testRelativistic"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - mkdir buildNU1 && cd buildNU1 | ||
| - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG;U1DG;NU1" -DBUILD_PREBO=ON -DDMRG_NUMSYMM=5 ../dmrg | ||
| - make -j4 | ||
| - make -j2 | ||
| artifacts: | ||
| paths: | ||
| - buildNU1/ | ||
| expire_in: 6h | ||
| when: always | ||
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| testElectronic: | ||
| stage: test | ||
| needs: ["build-electronic"] | ||
| testNU1: | ||
| stage: testFinal | ||
| needs: ["build-with-nu1"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildElectronic | ||
| - make test | ||
| - cd buildNU1 | ||
| - make test -j4 | ||
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| testRelativistic: | ||
| stage: test | ||
| needs: ["build-relativistic"] | ||
| # Pipeline for the TD-DMRG case | ||
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| build-TD-conventional: | ||
| stage: buildBasic | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildRelativistic | ||
| - make test | ||
| - mkdir buildTDConventional && cd buildTDConventional | ||
| - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG" -DBUILD_DMRG_EVOLVE=ON ../dmrg | ||
| - make -j2 | ||
| artifacts: | ||
| paths: | ||
| - buildTDConventional/ | ||
| expire_in: 6h | ||
| when: always | ||
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| testNU1: | ||
| stage: test | ||
| needs: ["build-with-nu1"] | ||
| testTDConventional: | ||
| stage: testBasic | ||
| needs: ["build-TD-conventional"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildNU1 | ||
| - make test | ||
| - cd buildTDConventional | ||
| - make test -j2 | ||
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| build-TD-with-all-symmetries: | ||
| stage: buildAdvanced | ||
| needs: ["testTDConventional"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - mkdir buildTDAllSymmetries && cd buildTDAllSymmetries | ||
| - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG;U1DG;NU1" -DBUILD_DMRG_EVOLVE=ON -DBUILD_PREBO=ON ../dmrg | ||
| - make -j2 | ||
| artifacts: | ||
| paths: | ||
| - buildTDAllSymmetries/ | ||
| expire_in: 6h | ||
| when: always | ||
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| testTDAllSymmetries: | ||
| stage: testAdvanced | ||
| needs: ["build-TD-with-all-symmetries"] | ||
| tags: | ||
| - default_docker | ||
| script: | ||
| - cd buildTDAllSymmetries | ||
| - make test -j2 |
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| # Changelog | ||
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| ## Release 3.1.0 | ||
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| - Added support for TD-DMRG with time-independent Hamiltonian | ||
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| ## Release 3.0.6 | ||
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| - Bugfix for compilation with BUILD_PREBO=OFF | ||
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| ## Release 3.0.5 | ||
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| - Added support for PreBO DMRG calculations | ||
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| ## Release 3.0.4 | ||
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| - Fixed overlap calculations in MPSSI | ||
| - Fixed number of sweeps for DMRGSCF excited states | ||
| - Got rid of boost::enable_if and boost::shared_ptr in favour of STL | ||
| - Small updates in the Fortran interface and for Mac OS X | ||
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| ## Release 3.0.3 | ||
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| - Fix for Fiedler ordering and excited states | ||
| - Faster parallel RDM evaluation | ||
| - Fixed some crashes for TDM evaluation | ||
| - Added several tests for RDMs | ||
| - Ability to read necessary parameters from checkpoint files |
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| /* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * | ||
| * * | ||
| * ALPS Project: Algorithms and Libraries for Physics Simulations * | ||
| * * | ||
| * ALPS Libraries * | ||
| * * | ||
| * Copyright (C) 2012 by Andreas Hehn <[email protected]> * | ||
| * * | ||
| * This software is part of the ALPS libraries, published under the ALPS * | ||
| * Library License; you can use, redistribute it and/or modify it under * | ||
| * the terms of the license, either version 1 or (at your option) any later * | ||
| * version. * | ||
| * * | ||
| * You should have received a copy of the ALPS Library License along with * | ||
| * the ALPS Libraries; see the file LICENSE.txt. If not, the license is also * | ||
| * available from http://alps.comp-phys.org/. * | ||
| * * | ||
| * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * | ||
| * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * | ||
| * FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT * | ||
| * SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE * | ||
| * FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE, * | ||
| * ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER * | ||
| * DEALINGS IN THE SOFTWARE. * | ||
| * * | ||
| * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */ | ||
|
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| #ifndef ALPS_NUMERIC_MATRIX_ADJOINT_HPP | ||
| #define ALPS_NUMERIC_MATRIX_ADJOINT_HPP | ||
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| #include <alps/numeric/matrix/adjoint_view.hpp> | ||
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| namespace alps { | ||
| namespace numeric { | ||
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| template <typename Matrix> | ||
| inline adjoint_view<Matrix> adjoint(Matrix const& m) { | ||
| return adjoint_view<Matrix>(m); | ||
| } | ||
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| template <typename Matrix> | ||
| void adjoint_inplace(Matrix& m) { | ||
| typedef typename Matrix::size_type size_type; | ||
| using std::swap; | ||
| if(num_rows(m) == num_cols(m) ) { | ||
| for(size_type i = 0; i < num_rows(m); ++i) { | ||
| m(i, i) = std::conj(m(i, i)); | ||
| for(size_type j = i+1; j < num_cols(m); ++j) { | ||
| m(i, j) = std::conj(m(i, j)); | ||
| m(j, i) = std::conj(m(j, i)); | ||
| swap(m(i,j), m(j,i)); | ||
| } | ||
| } | ||
| } | ||
| else { | ||
| // TODO replace this code by an actual inplace implementation | ||
| Matrix m2 = adjoint(m); | ||
| swap(m,m2); | ||
| } | ||
| } | ||
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| } // end namespace numeric | ||
| } // end namespace alps | ||
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| #endif //ALPS_NUMERIC_MATRIX_ADJOINT_HPP |
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