From 74ec5ae5941544e725b3ab73fe518d08131012d8 Mon Sep 17 00:00:00 2001 From: felipe Date: Thu, 21 Mar 2019 17:18:49 +0100 Subject: [PATCH 1/9] implementing deflation method --- src/davidson.f90 | 35 ++++++++++++++++++++++++++++------- src/main.f90 | 20 +++++++++++--------- 2 files changed, 39 insertions(+), 16 deletions(-) diff --git a/src/davidson.f90 b/src/davidson.f90 index fe22934..a816376 100644 --- a/src/davidson.f90 +++ b/src/davidson.f90 @@ -1,5 +1,13 @@ !> \namespace Davidson eigensolver !> \author Felipe Zapata +!> The current implementation uses a general davidson algorithm, meaning +!> that it compute all the eigenvalues simultaneusly using a variable size block approach. +!> The family of Davidson algorithm only differ in the way that the correction +!> vector is computed. +!> Computed pairs of eigenvalues/eigenvectors are deflated using algorithm +!> described at: https://doi.org/10.1023/A:101919970 + + module davidson_dense !> Submodule containing the implementation of the Davidson diagonalization method !> for dense matrices @@ -41,11 +49,8 @@ end function compute_correction_generalized_dense subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, method, max_iters, & tolerance, iters, max_dim_sub, stx) - !> The current implementation uses a general davidson algorithm, meaning - !> that it compute all the eigenvalues simultaneusly using a block approach. - !> The family of Davidson algorithm only differ in the way that the correction - !> vector is computed. - + !> Implementation storing in memory the initial densed matrix mtx. + !> \param[in] mtx: Matrix to diagonalize !> \param[in, opt] Optional matrix to solve the general eigenvalue problem: !> \f$ mtx \lambda = V stx \lambda \f$ @@ -78,6 +83,7 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, !local variables integer :: i, j, dim_sub, max_dim + integer :: n_converged ! Number of converged eigenvalue/eigenvector pairs ! Basis of subspace of approximants real(dp), dimension(size(mtx, 1)) :: guess, rs @@ -90,9 +96,16 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, ! generalize problem logical :: gev + ! indices of the eigenvalues/eigenvectors pair that have not converged + logical, dimension(lowest) :: has_converged + ! Iteration subpsace dimension dim_sub = lowest * 2 + ! Initial number of converged eigenvalue/eigenvector pairs + n_converged = 0 + has_converged = .False. + ! maximum dimension of the basis for the subspace if (present(max_dim_sub)) then max_dim = max_dim_sub @@ -145,9 +158,16 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, end if rs = lapack_matrix_vector('N', mtx, ritz_vectors(:, j)) - guess errors(j) = norm(rs) + ! Check which eigenvalues has converged + if (errors(j) < tolerance) then + has_converged(j) = .true. + end if end do - - if (all(errors < tolerance)) then + + ! Count converged pairs of eigenvalues/eigenvectors + n_converged = n_converged + count(errors < tolerance) + + if (all(has_converged)) then iters = i exit end if @@ -198,6 +218,7 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, ! 8. Check convergence if (i > max_iters / dim_sub) then + iters = i print *, "Warning: Algorithm did not converge!!" end if diff --git a/src/main.f90 b/src/main.f90 index dbec38e..655fc32 100644 --- a/src/main.f90 +++ b/src/main.f90 @@ -37,7 +37,7 @@ program main implicit none - integer, parameter :: dim = 50 + integer, parameter :: dim = 1000 real(dp), dimension(3) :: eigenvalues_DPR, eigenvalues_GJD real(dp), dimension(dim, 3) :: eigenvectors_DPR, eigenvectors_GJD real(dp), dimension(dim, dim) :: mtx @@ -46,27 +46,29 @@ program main real(dp), dimension(dim) :: xs integer :: iter_i, j - mtx = generate_diagonal_dominant(dim, 1d-4) - stx = generate_diagonal_dominant(dim, 1d-4, 1d0) - - call generalized_eigensolver(mtx, eigenvalues_GJD, eigenvectors_GJD, 3, "GJD", 1000, 1d-8, iter_i, 10, stx) - call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, 3, "DPR", 1000, 1d-8, iter_i, 10, stx) + mtx = generate_diagonal_dominant(dim, 1d-3) + stx = generate_diagonal_dominant(dim, 1d-3, 1d0) + call generalized_eigensolver(mtx, eigenvalues_GJD, eigenvectors_GJD, 3, "GJD", 100, 1d-5, iter_i, 10, stx) + print *, "GJD algorithm converged in: ", iter_i, " iterations!" + call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, 3, "DPR", 100, 1d-5, iter_i, 10, stx) + print *, "DPR algorithm converged in: ", iter_i, " iterations!" + print *, "Test 1" test_norm_eigenvalues = norm(eigenvalues_GJD - eigenvalues_DPR) print *, "Check that eigenvalues norm computed by different methods are the same: ", test_norm_eigenvalues < 1e-6 print *, "Test 2" - print *, "Check that eigenvalue equation: H V = l S V " + print *, "Check that eigenvalue equation: H V = l S V holds!" print *, "DPR method:" do j=1,3 xs = matmul(mtx, eigenvectors_DPR(:, j)) - (eigenvalues_DPR(j) * matmul(stx, eigenvectors_DPR(:, j))) - print *, "eigenvalue ", j, ": ", eigenvalues_DPR(j), " : ", norm(xs) , " : ", norm(xs)< 1.d-7 + print *, "eigenvalue ", j, ": ", eigenvalues_DPR(j), "||Error||: ", norm(xs) end do print *, "GJD method:" do j=1,3 xs = matmul(mtx, eigenvectors_GJD(:, j)) - (eigenvalues_GJD(j) * matmul( stx, eigenvectors_GJD(:, j))) - print *, "eigenvalue ", j, ": ",eigenvalues_GJD(j), " : ", norm(xs), " : ", norm(xs)< 1.d-7 + print *, "eigenvalue ", j, ": ",eigenvalues_GJD(j), "||Error||: ", norm(xs) end do end program main From 380be6940fae88ec23c027de18d1f89f0e1ce6dc Mon Sep 17 00:00:00 2001 From: felipe Date: Sat, 23 Mar 2019 09:21:54 +0100 Subject: [PATCH 2/9] sort matrix before diagonalize --- CMakeModules/CodeCoverage.cmake | 308 ++++++++++++ src/array_utils.f90 | 31 +- src/lapack_wrapper.f90 | 32 +- src/main.f90 | 2 +- src/tests/CMakeLists.txt | 9 +- src/tests/data/bse_singlet.dat | 864 ++++++++++++++++++++++++++++++++ src/tests/data/sorted_bse.txt | 864 ++++++++++++++++++++++++++++++++ src/tests/test_reorder.f90 | 26 + 8 files changed, 2131 insertions(+), 5 deletions(-) create mode 100644 CMakeModules/CodeCoverage.cmake create mode 100644 src/tests/data/bse_singlet.dat create mode 100644 src/tests/data/sorted_bse.txt create mode 100644 src/tests/test_reorder.f90 diff --git a/CMakeModules/CodeCoverage.cmake b/CMakeModules/CodeCoverage.cmake new file mode 100644 index 0000000..0c2a9d4 --- /dev/null +++ b/CMakeModules/CodeCoverage.cmake @@ -0,0 +1,308 @@ +# Copyright (c) 2012 - 2017, Lars Bilke +# All rights reserved. +# +# Redistribution and use in source and binary forms, with or without modification, +# are permitted provided that the following conditions are met: +# +# 1. Redistributions of source code must retain the above copyright notice, this +# list of conditions and the following disclaimer. +# +# 2. Redistributions in binary form must reproduce the above copyright notice, +# this list of conditions and the following disclaimer in the documentation +# and/or other materials provided with the distribution. +# +# 3. Neither the name of the copyright holder nor the names of its contributors +# may be used to endorse or promote products derived from this software without +# specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND +# ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED +# WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +# DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR +# ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES +# (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON +# ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT +# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +# +# CHANGES: +# +# 2012-01-31, Lars Bilke +# - Enable Code Coverage +# +# 2013-09-17, Joakim Söderberg +# - Added support for Clang. +# - Some additional usage instructions. +# +# 2016-02-03, Lars Bilke +# - Refactored functions to use named parameters +# +# 2017-06-02, Lars Bilke +# - Merged with modified version from github.com/ufz/ogs +# +# +# USAGE: +# +# 1. Copy this file into your cmake modules path. +# +# 2. Add the following line to your CMakeLists.txt: +# include(CodeCoverage) +# +# 3. Append necessary compiler flags: +# APPEND_COVERAGE_COMPILER_FLAGS() +# +# 3.a (OPTIONAL) Set appropriate optimization flags, e.g. -O0, -O1 or -Og +# +# 4. If you need to exclude additional directories from the report, specify them +# using the COVERAGE_LCOV_EXCLUDES variable before calling SETUP_TARGET_FOR_COVERAGE_LCOV. +# Example: +# set(COVERAGE_LCOV_EXCLUDES 'dir1/*' 'dir2/*') +# +# 5. Use the functions described below to create a custom make target which +# runs your test executable and produces a code coverage report. +# +# 6. Build a Debug build: +# cmake -DCMAKE_BUILD_TYPE=Debug .. +# make +# make my_coverage_target +# + +include(CMakeParseArguments) + +# Check prereqs +find_program( GCOV_PATH gcov ) +find_program( LCOV_PATH NAMES lcov lcov.bat lcov.exe lcov.perl) +find_program( GENHTML_PATH NAMES genhtml genhtml.perl genhtml.bat ) +find_program( GCOVR_PATH gcovr PATHS ${CMAKE_SOURCE_DIR}/scripts/test) +find_package(Python COMPONENTS Interpreter) + +if(NOT GCOV_PATH) + message(FATAL_ERROR "gcov not found! Aborting...") +endif() # NOT GCOV_PATH + +if("${CMAKE_CXX_COMPILER_ID}" MATCHES "(Apple)?[Cc]lang") + if("${CMAKE_CXX_COMPILER_VERSION}" VERSION_LESS 3) + message(FATAL_ERROR "Clang version must be 3.0.0 or greater! Aborting...") + endif() +elseif(NOT CMAKE_COMPILER_IS_GNUCXX) + message(FATAL_ERROR "Compiler is not GNU gcc! Aborting...") +endif() + +set(COVERAGE_COMPILER_FLAGS "-g --coverage -fprofile-arcs -ftest-coverage" + CACHE INTERNAL "") + +set(CMAKE_CXX_FLAGS_COVERAGE + ${COVERAGE_COMPILER_FLAGS} + CACHE STRING "Flags used by the C++ compiler during coverage builds." + FORCE ) +set(CMAKE_C_FLAGS_COVERAGE + ${COVERAGE_COMPILER_FLAGS} + CACHE STRING "Flags used by the C compiler during coverage builds." + FORCE ) +set(CMAKE_EXE_LINKER_FLAGS_COVERAGE + "" + CACHE STRING "Flags used for linking binaries during coverage builds." + FORCE ) +set(CMAKE_SHARED_LINKER_FLAGS_COVERAGE + "" + CACHE STRING "Flags used by the shared libraries linker during coverage builds." + FORCE ) +mark_as_advanced( + CMAKE_CXX_FLAGS_COVERAGE + CMAKE_C_FLAGS_COVERAGE + CMAKE_EXE_LINKER_FLAGS_COVERAGE + CMAKE_SHARED_LINKER_FLAGS_COVERAGE ) + +if(NOT CMAKE_BUILD_TYPE STREQUAL "Debug") + message(WARNING "Code coverage results with an optimised (non-Debug) build may be misleading") +endif() # NOT CMAKE_BUILD_TYPE STREQUAL "Debug" + +if(CMAKE_C_COMPILER_ID STREQUAL "GNU") + link_libraries(gcov) +else() + set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage") +endif() + +# Defines a target for running and collection code coverage information +# Builds dependencies, runs the given executable and outputs reports. +# NOTE! The executable should always have a ZERO as exit code otherwise +# the coverage generation will not complete. +# +# SETUP_TARGET_FOR_COVERAGE_LCOV( +# NAME testrunner_coverage # New target name +# EXECUTABLE testrunner -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR +# DEPENDENCIES testrunner # Dependencies to build first +# ) +function(SETUP_TARGET_FOR_COVERAGE_LCOV) + + set(options NONE) + set(oneValueArgs NAME) + set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES LCOV_ARGS GENHTML_ARGS) + cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) + + if(NOT LCOV_PATH) + message(FATAL_ERROR "lcov not found! Aborting...") + endif() # NOT LCOV_PATH + + if(NOT GENHTML_PATH) + message(FATAL_ERROR "genhtml not found! Aborting...") + endif() # NOT GENHTML_PATH + + # Setup target + add_custom_target(${Coverage_NAME} + + # Cleanup lcov + COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -directory . --zerocounters + # Create baseline to make sure untouched files show up in the report + COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -c -i -d . -o ${Coverage_NAME}.base + + # Run tests + COMMAND ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} + + # Capturing lcov counters and generating report + COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} --directory . --capture --output-file ${Coverage_NAME}.info + # add baseline counters + COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -a ${Coverage_NAME}.base -a ${Coverage_NAME}.info --output-file ${Coverage_NAME}.total + COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} --remove ${Coverage_NAME}.total ${COVERAGE_LCOV_EXCLUDES} --output-file ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned + COMMAND ${GENHTML_PATH} ${Coverage_GENHTML_ARGS} -o ${Coverage_NAME} ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned + COMMAND ${CMAKE_COMMAND} -E remove ${Coverage_NAME}.base ${Coverage_NAME}.total ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned + + WORKING_DIRECTORY ${PROJECT_BINARY_DIR} + DEPENDS ${Coverage_DEPENDENCIES} + COMMENT "Resetting code coverage counters to zero.\nProcessing code coverage counters and generating report." + ) + + # Show where to find the lcov info report + add_custom_command(TARGET ${Coverage_NAME} POST_BUILD + COMMAND ; + COMMENT "Lcov code coverage info report saved in ${Coverage_NAME}.info." + ) + + # Show info where to find the report + add_custom_command(TARGET ${Coverage_NAME} POST_BUILD + COMMAND ; + COMMENT "Open ./${Coverage_NAME}/index.html in your browser to view the coverage report." + ) + +endfunction() # SETUP_TARGET_FOR_COVERAGE_LCOV + +# Defines a target for running and collection code coverage information +# Builds dependencies, runs the given executable and outputs reports. +# NOTE! The executable should always have a ZERO as exit code otherwise +# the coverage generation will not complete. +# +# SETUP_TARGET_FOR_COVERAGE_GCOVR_XML( +# NAME ctest_coverage # New target name +# EXECUTABLE ctest -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR +# DEPENDENCIES executable_target # Dependencies to build first +# ) +function(SETUP_TARGET_FOR_COVERAGE_GCOVR_XML) + + set(options NONE) + set(oneValueArgs NAME) + set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES) + cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) + + if(NOT Python_FOUND) + message(FATAL_ERROR "python not found! Aborting...") + endif() + + if(NOT GCOVR_PATH) + message(FATAL_ERROR "gcovr not found! Aborting...") + endif() # NOT GCOVR_PATH + + # Combine excludes to several -e arguments + set(GCOVR_EXCLUDES "") + foreach(EXCLUDE ${COVERAGE_GCOVR_EXCLUDES}) + string(REPLACE "*" "\\*" EXCLUDE_REPLACED ${EXCLUDE}) + list(APPEND GCOVR_EXCLUDES "-e") + list(APPEND GCOVR_EXCLUDES "${EXCLUDE_REPLACED}") + endforeach() + + add_custom_target(${Coverage_NAME} + # Run tests + ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} + + # Running gcovr + COMMAND ${GCOVR_PATH} --xml + -r ${PROJECT_SOURCE_DIR} ${GCOVR_EXCLUDES} + --object-directory=${PROJECT_BINARY_DIR} + -o ${Coverage_NAME}.xml + WORKING_DIRECTORY ${PROJECT_BINARY_DIR} + DEPENDS ${Coverage_DEPENDENCIES} + COMMENT "Running gcovr to produce Cobertura code coverage report." + ) + + # Show info where to find the report + add_custom_command(TARGET ${Coverage_NAME} POST_BUILD + COMMAND ; + COMMENT "Cobertura code coverage report saved in ${Coverage_NAME}.xml." + ) + +endfunction() # SETUP_TARGET_FOR_COVERAGE_GCOVR_XML + +# Defines a target for running and collection code coverage information +# Builds dependencies, runs the given executable and outputs reports. +# NOTE! The executable should always have a ZERO as exit code otherwise +# the coverage generation will not complete. +# +# SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML( +# NAME ctest_coverage # New target name +# EXECUTABLE ctest -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR +# DEPENDENCIES executable_target # Dependencies to build first +# ) +function(SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML) + + set(options NONE) + set(oneValueArgs NAME) + set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES) + cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) + + if(NOT Python_FOUND) + message(FATAL_ERROR "python not found! Aborting...") + endif() + + if(NOT GCOVR_PATH) + message(FATAL_ERROR "gcovr not found! Aborting...") + endif() # NOT GCOVR_PATH + + # Combine excludes to several -e arguments + set(GCOVR_EXCLUDES "") + foreach(EXCLUDE ${COVERAGE_GCOVR_EXCLUDES}) + string(REPLACE "*" "\\*" EXCLUDE_REPLACED ${EXCLUDE}) + list(APPEND GCOVR_EXCLUDES "-e") + list(APPEND GCOVR_EXCLUDES "${EXCLUDE_REPLACED}") + endforeach() + + add_custom_target(${Coverage_NAME} + # Run tests + ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} + + # Create folder + COMMAND ${CMAKE_COMMAND} -E make_directory ${PROJECT_BINARY_DIR}/${Coverage_NAME} + + # Running gcovr + COMMAND ${Python_EXECUTABLE} ${GCOVR_PATH} --html --html-details + -r ${PROJECT_SOURCE_DIR} ${GCOVR_EXCLUDES} + --object-directory=${PROJECT_BINARY_DIR} + -o ${Coverage_NAME}/index.html + WORKING_DIRECTORY ${PROJECT_BINARY_DIR} + DEPENDS ${Coverage_DEPENDENCIES} + COMMENT "Running gcovr to produce HTML code coverage report." + ) + + # Show info where to find the report + add_custom_command(TARGET ${Coverage_NAME} POST_BUILD + COMMAND ; + COMMENT "Open ./${Coverage_NAME}/index.html in your browser to view the coverage report." + ) + +endfunction() # SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML + +function(APPEND_COVERAGE_COMPILER_FLAGS) + set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${COVERAGE_COMPILER_FLAGS}" PARENT_SCOPE) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${COVERAGE_COMPILER_FLAGS}" PARENT_SCOPE) + message(STATUS "Appending code coverage compiler flags: ${COVERAGE_COMPILER_FLAGS}") +endfunction() # APPEND_COVERAGE_COMPILER_FLAGS + diff --git a/src/array_utils.f90 b/src/array_utils.f90 index 771651c..33ae035 100644 --- a/src/array_utils.f90 +++ b/src/array_utils.f90 @@ -2,13 +2,14 @@ module array_utils use numeric_kinds, only: dp use lapack_wrapper, only: lapack_generalized_eigensolver, lapack_matmul, lapack_matrix_vector, & - lapack_qr, lapack_solver + lapack_qr, lapack_solver, lapack_sort implicit none !> \private private !> \public - public :: concatenate, diagonal,eye, generate_diagonal_dominant, norm + public :: concatenate, diagonal,eye, generate_diagonal_dominant, norm, & + sort_symmetric_matrix contains @@ -132,4 +133,30 @@ function diagonal(matrix) end function diagonal + subroutine sort_symmetric_matrix(matrix) + !> Sort symmetric matrix base on the diagonal values + + real(dp), dimension(:, :), intent(inout) :: matrix + + ! local variables + integer :: i, j, k + real(dp), dimension(size(matrix, 1), size(matrix, 2)) :: copy + real(dp), dimension(size(matrix, 1)) :: d + integer, dimension(size(matrix, 1)) :: keys + + ! sort diagonal + d = diagonal(matrix) + keys = lapack_sort('I', d) + + ! reorder matrix + copy = matrix + do i=1, size(keys) + k = keys(i) + do j=1,size(keys) + matrix(i, j) = copy(k, keys(j)) + end do + end do + + end subroutine sort_symmetric_matrix + end module array_utils diff --git a/src/lapack_wrapper.f90 b/src/lapack_wrapper.f90 index 9015fd4..03d7108 100644 --- a/src/lapack_wrapper.f90 +++ b/src/lapack_wrapper.f90 @@ -7,7 +7,7 @@ module lapack_wrapper private !> \public public :: lapack_generalized_eigensolver, lapack_matmul, lapack_matrix_vector, & - lapack_qr, lapack_solver + lapack_qr, lapack_solver, lapack_sort contains @@ -280,6 +280,36 @@ function lapack_matrix_vector(transA, mtx, vector, alpha) result(rs) end function lapack_matrix_vector + + function lapack_sort(id, vector) result(keys) + !> \brief sort a vector of douboles + !> \param vector Array to sort + !> \param keys Indices of the sorted array + !> \param id Sorted either `I` increasing or `D` decreasing + real(dp), dimension(:), intent(inout) :: vector + character(len=1), intent(in) :: id + integer, dimension(size(vector)) :: keys + + ! local variables + real(dp), dimension(size(vector)) :: xs + integer :: i, j, info + xs = vector + + call DLASRT(id, size(vector), vector, info) + + do i=1,size(vector) + do j=1, size(vector) + if (abs(vector(j) - xs(i)) < 1e-16) then + keys(i) = j + end if + end do + end do + + call check_lapack_call(info, "DLASRT") + + end function lapack_sort + + subroutine check_lapack_call(info, name) !> Check if a subroutine finishes sucessfully !> \param info: Termination signal diff --git a/src/main.f90 b/src/main.f90 index 655fc32..c614124 100644 --- a/src/main.f90 +++ b/src/main.f90 @@ -37,7 +37,7 @@ program main implicit none - integer, parameter :: dim = 1000 + integer, parameter :: dim = 100 real(dp), dimension(3) :: eigenvalues_DPR, eigenvalues_GJD real(dp), dimension(dim, 3) :: eigenvectors_DPR, eigenvectors_GJD real(dp), dimension(dim, dim) :: mtx diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt index 3d36e19..253b742 100644 --- a/src/tests/CMakeLists.txt +++ b/src/tests/CMakeLists.txt @@ -17,7 +17,8 @@ foreach(PROG ${SOURCE_DAVIDSON}) endforeach(PROG) # set(NUMPY_TEST_SRC ${CMAKE_SOURCE_DIR}/src/davidson.f90 ${CMAKE_SOURCE_DIR}/src/lapack_wrapper.f90 ${CMAKE_SOURCE_DIR}/src/numeric_kinds.f90) -set(test_cases test_call_lapack test_dense_numpy test_free_numpy test_dense_properties test_free_properties) +set(test_cases test_call_lapack test_dense_numpy test_free_numpy test_dense_properties + test_free_properties test_reorder) foreach(PROG ${test_cases}) add_executable(${PROG} @@ -50,6 +51,12 @@ add_test( WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/bin ) +add_test( + NAME test_reorder + COMMAND $ + WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/bin + ) + # Tests requiring python, numpy and scipy if(${_numpy_status} EQUAL 0) add_test( diff --git a/src/tests/data/bse_singlet.dat b/src/tests/data/bse_singlet.dat new file mode 100644 index 0000000..2eaffa1 --- /dev/null +++ b/src/tests/data/bse_singlet.dat @@ -0,0 +1,864 @@ + 10.5062 -6.485e-11 9.67568e-13 -2.61564e-11 7.63551e-11 -1.7862e-11 4.7316e-10 -9.02288e-13 5.71769e-11 -2.00197e-10 -0.0558589 3.34467e-11 -3.35812e-12 -5.1706e-10 3.45526e-12 -7.51034e-11 1.12034e-10 2.85013e-12 -7.42627e-13 -4.48548e-11 5.05443e-11 -1.19362e-10 4.5745e-11 -1.70273e-12 0.0240952 -4.04754e-11 -5.31557e-10 5.07818e-11 1.97145e-11 -2.18292e-13 -0.0213738 1.69363e-11 -1.12266e-11 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diff --git a/src/tests/test_reorder.f90 b/src/tests/test_reorder.f90 new file mode 100644 index 0000000..82b3823 --- /dev/null +++ b/src/tests/test_reorder.f90 @@ -0,0 +1,26 @@ +program main + + use array_utils, only: sort_symmetric_matrix, diagonal, norm + use davidson, only: generalized_eigensolver + use numeric_kinds, only: dp + use test_utils, only: read_matrix + + + implicit none + + integer, parameter :: dim = 864 + real(dp), dimension(3) :: eigenvalues_DPR + real(dp), dimension(dim, 3) :: eigenvectors_DPR + real(dp), dimension(dim, dim) :: mtx + integer :: iter_i + + mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/sorted_bse.txt", dim) + + ! call sort_symmetric_matrix(mtx) + + print *, sum((mtx - transpose(mtx)) ** 2) + call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, 3, "DPR", 100, 1d-5, iter_i, 20) + + print *, eigenvalues_DPR + +end program main From fc2a05b56128153da183181ebe16e994382e7939 Mon Sep 17 00:00:00 2001 From: felipe Date: Mon, 25 Mar 2019 10:42:30 +0100 Subject: [PATCH 3/9] sort a matrix based on its diagonal --- src/array_utils.f90 | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/src/array_utils.f90 b/src/array_utils.f90 index 33ae035..93dc5a6 100644 --- a/src/array_utils.f90 +++ b/src/array_utils.f90 @@ -139,24 +139,27 @@ subroutine sort_symmetric_matrix(matrix) real(dp), dimension(:, :), intent(inout) :: matrix ! local variables - integer :: i, j, k + integer :: i real(dp), dimension(size(matrix, 1), size(matrix, 2)) :: copy real(dp), dimension(size(matrix, 1)) :: d integer, dimension(size(matrix, 1)) :: keys - + ! sort diagonal d = diagonal(matrix) keys = lapack_sort('I', d) ! reorder matrix copy = matrix - do i=1, size(keys) - k = keys(i) - do j=1,size(keys) - matrix(i, j) = copy(k, keys(j)) + + do i=1,size(d) + matrix(i, :) = copy(keys(i), :) end do - end do - + + copy = matrix + do i=1,size(d) + matrix(:, i) = copy(:, keys(i)) + end do + end subroutine sort_symmetric_matrix - + end module array_utils From 8a5b87cb432e0ac6fb3a9a61d90fa8f9c3afe71c Mon Sep 17 00:00:00 2001 From: felipe Date: Mon, 25 Mar 2019 11:07:02 +0100 Subject: [PATCH 4/9] used a sorted matrix from a QM calculation --- src/davidson.f90 | 10 ++++++---- src/tests/data/{sorted_bse.txt => sorted_bse.dat} | 0 src/tests/test_reorder.f90 | 13 +++++++------ 3 files changed, 13 insertions(+), 10 deletions(-) rename src/tests/data/{sorted_bse.txt => sorted_bse.dat} (100%) diff --git a/src/davidson.f90 b/src/davidson.f90 index a816376..ce73d4d 100644 --- a/src/davidson.f90 +++ b/src/davidson.f90 @@ -217,7 +217,7 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, end do outer_loop ! 8. Check convergence - if (i > max_iters / dim_sub) then + if (i > max_iters) then iters = i print *, "Warning: Algorithm did not converge!!" end if @@ -803,9 +803,11 @@ function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) r do ii=1,size(correction,1) if (gev) then correction(ii, j) = correction(ii, j) / (eigenvalues(j) * stx(ii,ii) - mtx(ii, ii)) - else - correction(ii, j) = correction(ii, j) / (eigenvalues(j) - mtx(ii, ii)) - end if + else + if (.not. abs(eigenvalues(j) - mtx(ii, ii)) < 1e-16) then + correction(ii, j) = correction(ii, j) / (eigenvalues(j) - mtx(ii, ii)) + end if + endif end do end do diff --git a/src/tests/data/sorted_bse.txt b/src/tests/data/sorted_bse.dat similarity index 100% rename from src/tests/data/sorted_bse.txt rename to src/tests/data/sorted_bse.dat diff --git a/src/tests/test_reorder.f90 b/src/tests/test_reorder.f90 index 82b3823..899f511 100644 --- a/src/tests/test_reorder.f90 +++ b/src/tests/test_reorder.f90 @@ -9,17 +9,18 @@ program main implicit none integer, parameter :: dim = 864 - real(dp), dimension(3) :: eigenvalues_DPR - real(dp), dimension(dim, 3) :: eigenvectors_DPR + integer, parameter :: lowest = 6 + real(dp), dimension(lowest) :: eigenvalues_DPR + real(dp), dimension(dim, lowest) :: eigenvectors_DPR real(dp), dimension(dim, dim) :: mtx integer :: iter_i - - mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/sorted_bse.txt", dim) + + ! mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/bse_singlet.dat", dim) + mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/sorted_bse.dat", dim) ! call sort_symmetric_matrix(mtx) - print *, sum((mtx - transpose(mtx)) ** 2) - call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, 3, "DPR", 100, 1d-5, iter_i, 20) + call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 15, 1d-4, iter_i, lowest*3) print *, eigenvalues_DPR From ee7d8964b50eada8555e928473173ff1d8760b10 Mon Sep 17 00:00:00 2001 From: felipe Date: Mon, 25 Mar 2019 13:11:12 +0100 Subject: [PATCH 5/9] test sorted matrix --- src/tests/test_reorder.f90 | 18 ++++++++---------- 1 file changed, 8 insertions(+), 10 deletions(-) diff --git a/src/tests/test_reorder.f90 b/src/tests/test_reorder.f90 index 899f511..d8ce294 100644 --- a/src/tests/test_reorder.f90 +++ b/src/tests/test_reorder.f90 @@ -1,27 +1,25 @@ program main - + use array_utils, only: sort_symmetric_matrix, diagonal, norm use davidson, only: generalized_eigensolver use numeric_kinds, only: dp use test_utils, only: read_matrix - implicit none - + integer, parameter :: dim = 864 integer, parameter :: lowest = 6 - real(dp), dimension(lowest) :: eigenvalues_DPR + real(dp), dimension(lowest) :: eigenvalues_DPR, expected real(dp), dimension(dim, lowest) :: eigenvectors_DPR real(dp), dimension(dim, dim) :: mtx integer :: iter_i - ! mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/bse_singlet.dat", dim) - mtx = read_matrix("/home/felipe/Primer/Fortran_Davidson/src/tests/data/sorted_bse.dat", dim) - - ! call sort_symmetric_matrix(mtx) + mtx = read_matrix("../src/tests/data/sorted_bse.dat", dim) call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 15, 1d-4, iter_i, lowest*3) - print *, eigenvalues_DPR - + expected = [0.30445426, 0.31341032, 0.31360998, 0.33246853, 0.34212415, 0.35761287] + + print *, "Error expected eigenvalues: ", norm(eigenvalues_DPR - expected) + end program main From 13a99678adec79b69719f9b13e3b499ba632b143 Mon Sep 17 00:00:00 2001 From: felipe Date: Mon, 25 Mar 2019 13:40:36 +0100 Subject: [PATCH 6/9] removed code coverage cmake module --- CMakeModules/CodeCoverage.cmake | 308 -------------------------------- 1 file changed, 308 deletions(-) delete mode 100644 CMakeModules/CodeCoverage.cmake diff --git a/CMakeModules/CodeCoverage.cmake b/CMakeModules/CodeCoverage.cmake deleted file mode 100644 index 0c2a9d4..0000000 --- a/CMakeModules/CodeCoverage.cmake +++ /dev/null @@ -1,308 +0,0 @@ -# Copyright (c) 2012 - 2017, Lars Bilke -# All rights reserved. -# -# Redistribution and use in source and binary forms, with or without modification, -# are permitted provided that the following conditions are met: -# -# 1. Redistributions of source code must retain the above copyright notice, this -# list of conditions and the following disclaimer. -# -# 2. Redistributions in binary form must reproduce the above copyright notice, -# this list of conditions and the following disclaimer in the documentation -# and/or other materials provided with the distribution. -# -# 3. Neither the name of the copyright holder nor the names of its contributors -# may be used to endorse or promote products derived from this software without -# specific prior written permission. -# -# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -# ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -# WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -# DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR -# ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -# (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON -# ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -# -# CHANGES: -# -# 2012-01-31, Lars Bilke -# - Enable Code Coverage -# -# 2013-09-17, Joakim Söderberg -# - Added support for Clang. -# - Some additional usage instructions. -# -# 2016-02-03, Lars Bilke -# - Refactored functions to use named parameters -# -# 2017-06-02, Lars Bilke -# - Merged with modified version from github.com/ufz/ogs -# -# -# USAGE: -# -# 1. Copy this file into your cmake modules path. -# -# 2. Add the following line to your CMakeLists.txt: -# include(CodeCoverage) -# -# 3. Append necessary compiler flags: -# APPEND_COVERAGE_COMPILER_FLAGS() -# -# 3.a (OPTIONAL) Set appropriate optimization flags, e.g. -O0, -O1 or -Og -# -# 4. If you need to exclude additional directories from the report, specify them -# using the COVERAGE_LCOV_EXCLUDES variable before calling SETUP_TARGET_FOR_COVERAGE_LCOV. -# Example: -# set(COVERAGE_LCOV_EXCLUDES 'dir1/*' 'dir2/*') -# -# 5. Use the functions described below to create a custom make target which -# runs your test executable and produces a code coverage report. -# -# 6. Build a Debug build: -# cmake -DCMAKE_BUILD_TYPE=Debug .. -# make -# make my_coverage_target -# - -include(CMakeParseArguments) - -# Check prereqs -find_program( GCOV_PATH gcov ) -find_program( LCOV_PATH NAMES lcov lcov.bat lcov.exe lcov.perl) -find_program( GENHTML_PATH NAMES genhtml genhtml.perl genhtml.bat ) -find_program( GCOVR_PATH gcovr PATHS ${CMAKE_SOURCE_DIR}/scripts/test) -find_package(Python COMPONENTS Interpreter) - -if(NOT GCOV_PATH) - message(FATAL_ERROR "gcov not found! Aborting...") -endif() # NOT GCOV_PATH - -if("${CMAKE_CXX_COMPILER_ID}" MATCHES "(Apple)?[Cc]lang") - if("${CMAKE_CXX_COMPILER_VERSION}" VERSION_LESS 3) - message(FATAL_ERROR "Clang version must be 3.0.0 or greater! Aborting...") - endif() -elseif(NOT CMAKE_COMPILER_IS_GNUCXX) - message(FATAL_ERROR "Compiler is not GNU gcc! Aborting...") -endif() - -set(COVERAGE_COMPILER_FLAGS "-g --coverage -fprofile-arcs -ftest-coverage" - CACHE INTERNAL "") - -set(CMAKE_CXX_FLAGS_COVERAGE - ${COVERAGE_COMPILER_FLAGS} - CACHE STRING "Flags used by the C++ compiler during coverage builds." - FORCE ) -set(CMAKE_C_FLAGS_COVERAGE - ${COVERAGE_COMPILER_FLAGS} - CACHE STRING "Flags used by the C compiler during coverage builds." - FORCE ) -set(CMAKE_EXE_LINKER_FLAGS_COVERAGE - "" - CACHE STRING "Flags used for linking binaries during coverage builds." - FORCE ) -set(CMAKE_SHARED_LINKER_FLAGS_COVERAGE - "" - CACHE STRING "Flags used by the shared libraries linker during coverage builds." - FORCE ) -mark_as_advanced( - CMAKE_CXX_FLAGS_COVERAGE - CMAKE_C_FLAGS_COVERAGE - CMAKE_EXE_LINKER_FLAGS_COVERAGE - CMAKE_SHARED_LINKER_FLAGS_COVERAGE ) - -if(NOT CMAKE_BUILD_TYPE STREQUAL "Debug") - message(WARNING "Code coverage results with an optimised (non-Debug) build may be misleading") -endif() # NOT CMAKE_BUILD_TYPE STREQUAL "Debug" - -if(CMAKE_C_COMPILER_ID STREQUAL "GNU") - link_libraries(gcov) -else() - set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage") -endif() - -# Defines a target for running and collection code coverage information -# Builds dependencies, runs the given executable and outputs reports. -# NOTE! The executable should always have a ZERO as exit code otherwise -# the coverage generation will not complete. -# -# SETUP_TARGET_FOR_COVERAGE_LCOV( -# NAME testrunner_coverage # New target name -# EXECUTABLE testrunner -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR -# DEPENDENCIES testrunner # Dependencies to build first -# ) -function(SETUP_TARGET_FOR_COVERAGE_LCOV) - - set(options NONE) - set(oneValueArgs NAME) - set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES LCOV_ARGS GENHTML_ARGS) - cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) - - if(NOT LCOV_PATH) - message(FATAL_ERROR "lcov not found! Aborting...") - endif() # NOT LCOV_PATH - - if(NOT GENHTML_PATH) - message(FATAL_ERROR "genhtml not found! Aborting...") - endif() # NOT GENHTML_PATH - - # Setup target - add_custom_target(${Coverage_NAME} - - # Cleanup lcov - COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -directory . --zerocounters - # Create baseline to make sure untouched files show up in the report - COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -c -i -d . -o ${Coverage_NAME}.base - - # Run tests - COMMAND ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} - - # Capturing lcov counters and generating report - COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} --directory . --capture --output-file ${Coverage_NAME}.info - # add baseline counters - COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} -a ${Coverage_NAME}.base -a ${Coverage_NAME}.info --output-file ${Coverage_NAME}.total - COMMAND ${LCOV_PATH} ${Coverage_LCOV_ARGS} --gcov-tool ${GCOV_PATH} --remove ${Coverage_NAME}.total ${COVERAGE_LCOV_EXCLUDES} --output-file ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned - COMMAND ${GENHTML_PATH} ${Coverage_GENHTML_ARGS} -o ${Coverage_NAME} ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned - COMMAND ${CMAKE_COMMAND} -E remove ${Coverage_NAME}.base ${Coverage_NAME}.total ${PROJECT_BINARY_DIR}/${Coverage_NAME}.info.cleaned - - WORKING_DIRECTORY ${PROJECT_BINARY_DIR} - DEPENDS ${Coverage_DEPENDENCIES} - COMMENT "Resetting code coverage counters to zero.\nProcessing code coverage counters and generating report." - ) - - # Show where to find the lcov info report - add_custom_command(TARGET ${Coverage_NAME} POST_BUILD - COMMAND ; - COMMENT "Lcov code coverage info report saved in ${Coverage_NAME}.info." - ) - - # Show info where to find the report - add_custom_command(TARGET ${Coverage_NAME} POST_BUILD - COMMAND ; - COMMENT "Open ./${Coverage_NAME}/index.html in your browser to view the coverage report." - ) - -endfunction() # SETUP_TARGET_FOR_COVERAGE_LCOV - -# Defines a target for running and collection code coverage information -# Builds dependencies, runs the given executable and outputs reports. -# NOTE! The executable should always have a ZERO as exit code otherwise -# the coverage generation will not complete. -# -# SETUP_TARGET_FOR_COVERAGE_GCOVR_XML( -# NAME ctest_coverage # New target name -# EXECUTABLE ctest -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR -# DEPENDENCIES executable_target # Dependencies to build first -# ) -function(SETUP_TARGET_FOR_COVERAGE_GCOVR_XML) - - set(options NONE) - set(oneValueArgs NAME) - set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES) - cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) - - if(NOT Python_FOUND) - message(FATAL_ERROR "python not found! Aborting...") - endif() - - if(NOT GCOVR_PATH) - message(FATAL_ERROR "gcovr not found! Aborting...") - endif() # NOT GCOVR_PATH - - # Combine excludes to several -e arguments - set(GCOVR_EXCLUDES "") - foreach(EXCLUDE ${COVERAGE_GCOVR_EXCLUDES}) - string(REPLACE "*" "\\*" EXCLUDE_REPLACED ${EXCLUDE}) - list(APPEND GCOVR_EXCLUDES "-e") - list(APPEND GCOVR_EXCLUDES "${EXCLUDE_REPLACED}") - endforeach() - - add_custom_target(${Coverage_NAME} - # Run tests - ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} - - # Running gcovr - COMMAND ${GCOVR_PATH} --xml - -r ${PROJECT_SOURCE_DIR} ${GCOVR_EXCLUDES} - --object-directory=${PROJECT_BINARY_DIR} - -o ${Coverage_NAME}.xml - WORKING_DIRECTORY ${PROJECT_BINARY_DIR} - DEPENDS ${Coverage_DEPENDENCIES} - COMMENT "Running gcovr to produce Cobertura code coverage report." - ) - - # Show info where to find the report - add_custom_command(TARGET ${Coverage_NAME} POST_BUILD - COMMAND ; - COMMENT "Cobertura code coverage report saved in ${Coverage_NAME}.xml." - ) - -endfunction() # SETUP_TARGET_FOR_COVERAGE_GCOVR_XML - -# Defines a target for running and collection code coverage information -# Builds dependencies, runs the given executable and outputs reports. -# NOTE! The executable should always have a ZERO as exit code otherwise -# the coverage generation will not complete. -# -# SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML( -# NAME ctest_coverage # New target name -# EXECUTABLE ctest -j ${PROCESSOR_COUNT} # Executable in PROJECT_BINARY_DIR -# DEPENDENCIES executable_target # Dependencies to build first -# ) -function(SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML) - - set(options NONE) - set(oneValueArgs NAME) - set(multiValueArgs EXECUTABLE EXECUTABLE_ARGS DEPENDENCIES) - cmake_parse_arguments(Coverage "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) - - if(NOT Python_FOUND) - message(FATAL_ERROR "python not found! Aborting...") - endif() - - if(NOT GCOVR_PATH) - message(FATAL_ERROR "gcovr not found! Aborting...") - endif() # NOT GCOVR_PATH - - # Combine excludes to several -e arguments - set(GCOVR_EXCLUDES "") - foreach(EXCLUDE ${COVERAGE_GCOVR_EXCLUDES}) - string(REPLACE "*" "\\*" EXCLUDE_REPLACED ${EXCLUDE}) - list(APPEND GCOVR_EXCLUDES "-e") - list(APPEND GCOVR_EXCLUDES "${EXCLUDE_REPLACED}") - endforeach() - - add_custom_target(${Coverage_NAME} - # Run tests - ${Coverage_EXECUTABLE} ${Coverage_EXECUTABLE_ARGS} - - # Create folder - COMMAND ${CMAKE_COMMAND} -E make_directory ${PROJECT_BINARY_DIR}/${Coverage_NAME} - - # Running gcovr - COMMAND ${Python_EXECUTABLE} ${GCOVR_PATH} --html --html-details - -r ${PROJECT_SOURCE_DIR} ${GCOVR_EXCLUDES} - --object-directory=${PROJECT_BINARY_DIR} - -o ${Coverage_NAME}/index.html - WORKING_DIRECTORY ${PROJECT_BINARY_DIR} - DEPENDS ${Coverage_DEPENDENCIES} - COMMENT "Running gcovr to produce HTML code coverage report." - ) - - # Show info where to find the report - add_custom_command(TARGET ${Coverage_NAME} POST_BUILD - COMMAND ; - COMMENT "Open ./${Coverage_NAME}/index.html in your browser to view the coverage report." - ) - -endfunction() # SETUP_TARGET_FOR_COVERAGE_GCOVR_HTML - -function(APPEND_COVERAGE_COMPILER_FLAGS) - set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${COVERAGE_COMPILER_FLAGS}" PARENT_SCOPE) - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${COVERAGE_COMPILER_FLAGS}" PARENT_SCOPE) - message(STATUS "Appending code coverage compiler flags: ${COVERAGE_COMPILER_FLAGS}") -endfunction() # APPEND_COVERAGE_COMPILER_FLAGS - From 00ff26f33dfde498918d2427fd503b4de14a52eb Mon Sep 17 00:00:00 2001 From: felipe Date: Tue, 26 Mar 2019 07:25:17 +0100 Subject: [PATCH 7/9] added sorted keys --- src/array_utils.f90 | 41 ++++++++++++------------ src/davidson.f90 | 50 ++++++++++++++++++------------ src/tests/test_free_properties.f90 | 8 ++--- src/tests/test_reorder.f90 | 26 +++++++++++----- 4 files changed, 73 insertions(+), 52 deletions(-) diff --git a/src/array_utils.f90 b/src/array_utils.f90 index 93dc5a6..7138aaa 100644 --- a/src/array_utils.f90 +++ b/src/array_utils.f90 @@ -9,7 +9,7 @@ module array_utils private !> \public public :: concatenate, diagonal,eye, generate_diagonal_dominant, norm, & - sort_symmetric_matrix + generate_preconditioner contains @@ -34,7 +34,7 @@ pure function eye(m, n, alpha) do i=1, m do j=1, n if (i /= j) then - eye(i, j) = 0 + eye(i, j) = 0.d0 else eye(i, i) = x end if @@ -133,33 +133,32 @@ function diagonal(matrix) end function diagonal - subroutine sort_symmetric_matrix(matrix) - !> Sort symmetric matrix base on the diagonal values + function generate_preconditioner(matrix, dim_sub) result(precond) + !> \brief generates a diagonal preconditioner for `matrix`. + !> \return diagonal matrix - real(dp), dimension(:, :), intent(inout) :: matrix + ! input variable + real(dp), dimension(:, :), intent(in) :: matrix + integer :: dim_sub ! local variables - integer :: i - real(dp), dimension(size(matrix, 1), size(matrix, 2)) :: copy - real(dp), dimension(size(matrix, 1)) :: d + real(dp), dimension(size(matrix, 1), dim_sub) :: precond + real(dp), dimension(size(matrix, 1)) :: d integer, dimension(size(matrix, 1)) :: keys - + integer :: i + ! sort diagonal d = diagonal(matrix) keys = lapack_sort('I', d) - ! reorder matrix - copy = matrix + ! Fill matrix with zeros + precond = 0.d0 - do i=1,size(d) - matrix(i, :) = copy(keys(i), :) + ! Add one depending on the order of the matrix diagonal + do i=1, dim_sub + precond(keys(i), i) = 1.d0 end do - - copy = matrix - do i=1,size(d) - matrix(:, i) = copy(:, keys(i)) - end do - - end subroutine sort_symmetric_matrix - + + end function generate_preconditioner + end module array_utils diff --git a/src/davidson.f90 b/src/davidson.f90 index ce73d4d..ab34bd4 100644 --- a/src/davidson.f90 +++ b/src/davidson.f90 @@ -13,8 +13,8 @@ module davidson_dense !> for dense matrices use numeric_kinds, only: dp use lapack_wrapper, only: lapack_generalized_eigensolver, lapack_matmul, lapack_matrix_vector, & - lapack_qr, lapack_solver - use array_utils, only: concatenate, eye, norm + lapack_qr, lapack_solver, lapack_sort + use array_utils, only: concatenate, diagonal, eye, generate_preconditioner, norm implicit none @@ -24,7 +24,7 @@ module davidson_dense public :: generalized_eigensolver_dense interface - module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, stx) & + module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, keys, stx) & result(correction) !> compute the correction vector using a given `method` for the Davidson algorithm !> See correction_methods submodule for the implementations @@ -34,12 +34,14 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv !> \param[in] eigenvalues: of the reduce problem !> \param[in] eigenvectors: of the reduce problem !> \param[in] method: name of the method to compute the correction + !> \param[in] keys: Indices of the Lowest diagonal values real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx character(len=*), optional, intent(in) :: method real(dp), dimension(size(mtx, 1), size(V, 2)) :: correction + integer, dimension(:), intent(in) :: keys end function compute_correction_generalized_dense @@ -86,13 +88,16 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, integer :: n_converged ! Number of converged eigenvalue/eigenvector pairs ! Basis of subspace of approximants - real(dp), dimension(size(mtx, 1)) :: guess, rs + real(dp), dimension(size(mtx, 1)) :: guess, rs, ds real(dp), dimension(lowest):: errors ! Working arrays real(dp), dimension(:), allocatable :: eigenvalues_sub real(dp), dimension(:, :), allocatable :: correction, eigenvectors_sub, mtx_proj, stx_proj, V + ! Order of the lowest elements of the diagonal + integer, dimension(size(mtx, 1)) :: keys + ! generalize problem logical :: gev @@ -118,7 +123,9 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, ! 1. Variables initialization V = eye(size(ritz_vectors, 1), dim_sub) ! Initial orthonormal basis - + ! V = generate_preconditioner(mtx, dim_sub) + ds = diagonal(mtx) + keys = lapack_sort('I', ds) ! 2. Generate subpace matrix problem by projecting into V mtx_proj = lapack_matmul('T', 'N', V, lapack_matmul('N', 'N', mtx, V)) @@ -180,9 +187,9 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, allocate(correction(size(mtx, 1), size(V, 2))) if(gev) then - correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, stx) + correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, keys, stx) else - correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method) + correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, keys) end if @@ -737,13 +744,14 @@ end module davidson contains - module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, stx) & + module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, keys, stx) & result(correction) !> see interface in davidson module real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx character(len=*), optional,intent(in) :: method + integer, dimension(:), intent(in) :: keys logical :: gev ! local variables @@ -758,9 +766,9 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv select case (method) case ("DPR") if(gev) then - correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) + correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys, stx) else - correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors) + correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys) end if case ("GJD") if(gev) then @@ -772,15 +780,16 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv end function compute_correction_generalized_dense - function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) result(correction) + function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys, stx) result(correction) !> compute Diagonal-Preconditioned-Residue (DPR) correction real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx real(dp), dimension(size(mtx, 1), size(V, 2)) :: correction - + integer, dimension(:), intent(in) :: keys + ! local variables - integer :: ii,j, m + integer :: ii,j, k, m real(dp), dimension(size(mtx, 1), size(mtx, 2)) :: diag, arr real(dp), dimension(size(mtx, 1)) :: vec logical :: gev @@ -801,14 +810,15 @@ function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) r correction(:, j) = lapack_matrix_vector('N', arr, vec) do ii=1,size(correction,1) - if (gev) then - correction(ii, j) = correction(ii, j) / (eigenvalues(j) * stx(ii,ii) - mtx(ii, ii)) - else - if (.not. abs(eigenvalues(j) - mtx(ii, ii)) < 1e-16) then + k = keys(ii) + if (gev) then + correction(ii, j) = correction(ii, j) / (eigenvalues(j) * stx(ii,ii) - mtx(ii, ii)) + ! correction(k, j) = correction(k, j) / (eigenvalues(j) * stx(k, k) - mtx(k, k)) + else + ! correction(k, j) = correction(k, j) / (eigenvalues(j) - mtx(k, k)) correction(ii, j) = correction(ii, j) / (eigenvalues(j) - mtx(ii, ii)) - end if - endif - end do + endif + end do end do end function compute_DPR_generalized_dense diff --git a/src/tests/test_free_properties.f90 b/src/tests/test_free_properties.f90 index d3259b2..28af17f 100644 --- a/src/tests/test_free_properties.f90 +++ b/src/tests/test_free_properties.f90 @@ -23,21 +23,21 @@ program main call generalized_eigensolver(apply_mtx_to_vect, eigenvalues_DPR, eigenvectors_DPR, 3, "DPR", 1000, & 1d-8, iter_i, 20, apply_stx_to_vect) - print *, "eigenvalues: ", eigenvalues_DPR + print "(a, 3f8.4)", "eigenvalues: ", eigenvalues_DPR print *, "Test 1" print *, "Check that eigenvalue equation: H V = l B V holds" print *, "DPR method:" do j=1,3 xs = matmul(mtx, eigenvectors_DPR(:, j)) - (eigenvalues_DPR(j) * matmul(stx, eigenvectors_DPR(:, j))) - print *, "error: ", norm(xs) - print *, "eigenvalue ", j, ": ", eigenvalues_DPR(j), " succeeded: ", norm(xs) < 1d-8 + print "(a, e10.3)", "error: ", norm(xs) + print "(a, i2, a, e12.5, a, l)", "eigenvalue ", j, ": ", eigenvalues_DPR(j), " succeeded: ", norm(xs) < 1d-8 end do print *, "Test 2" print *, "If V are the eigenvector then V * V^T = I" zs = diagonal(matmul(eigenvectors_DPR, transpose(eigenvectors_DPR))) ! There are only 3 eigenvectors - print *, "DPR method: ", norm(zs(:3)) < sqrt(3.d0) + print "(a, l)", "DPR method: ", norm(zs(:3)) < sqrt(3.d0) end program main diff --git a/src/tests/test_reorder.f90 b/src/tests/test_reorder.f90 index d8ce294..24b4433 100644 --- a/src/tests/test_reorder.f90 +++ b/src/tests/test_reorder.f90 @@ -1,6 +1,6 @@ program main - use array_utils, only: sort_symmetric_matrix, diagonal, norm + use array_utils, only: diagonal, norm use davidson, only: generalized_eigensolver use numeric_kinds, only: dp use test_utils, only: read_matrix @@ -9,17 +9,29 @@ program main integer, parameter :: dim = 864 integer, parameter :: lowest = 6 - real(dp), dimension(lowest) :: eigenvalues_DPR, expected - real(dp), dimension(dim, lowest) :: eigenvectors_DPR + real(dp), dimension(lowest) :: eigenvalues_DPR, eigenvalues_GJD, expected + real(dp), dimension(dim, lowest) :: eigenvectors_DPR, eigenvectors_GJD real(dp), dimension(dim, dim) :: mtx integer :: iter_i - mtx = read_matrix("../src/tests/data/sorted_bse.dat", dim) + mtx = read_matrix("../src/tests/data/bse_singlet.dat", dim) + ! mtx = read_matrix("src/tests/data/bse_singlet.dat", dim) - call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 15, 1d-4, iter_i, lowest*3) + ! print *, "DPR Method" + ! call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 50, 1d-4, iter_i, lowest*3) - expected = [0.30445426, 0.31341032, 0.31360998, 0.33246853, 0.34212415, 0.35761287] + ! expected = [0.30445426, 0.31341032, 0.31360998, 0.33246853, 0.34212415, 0.35761287] - print *, "Error expected eigenvalues: ", norm(eigenvalues_DPR - expected) + ! print "(a, i2)", "steps to convergence: ", iter_i + ! print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_DPR + ! print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_DPR - expected) + ! print *, "GJD Method" + + ! call generalized_eigensolver(mtx, eigenvalues_GJD, eigenvectors_GJD, lowest, "GJD", 10, 1d-4, iter_i, lowest*3) + + ! print "(a, i2)", "steps to convergence: ", iter_i + ! print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_GJD + ! print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_GJD - expected) + end program main From 2aa99a70cf085edabc7bef6523009358b9bf3b2c Mon Sep 17 00:00:00 2001 From: felipe Date: Tue, 26 Mar 2019 14:19:06 +0100 Subject: [PATCH 8/9] Preconditioned the initial Space to optimized the lowest eigenvals --- src/array_utils.f90 | 31 +++++++++++++++++++++++++------ src/davidson.f90 | 34 +++++++++++----------------------- src/lapack_wrapper.f90 | 5 ++--- src/tests/test_reorder.f90 | 23 +++++++++++------------ 4 files changed, 49 insertions(+), 44 deletions(-) diff --git a/src/array_utils.f90 b/src/array_utils.f90 index 7138aaa..593c3ec 100644 --- a/src/array_utils.f90 +++ b/src/array_utils.f90 @@ -139,26 +139,45 @@ function generate_preconditioner(matrix, dim_sub) result(precond) ! input variable real(dp), dimension(:, :), intent(in) :: matrix - integer :: dim_sub + integer, intent(in) :: dim_sub ! local variables real(dp), dimension(size(matrix, 1), dim_sub) :: precond real(dp), dimension(size(matrix, 1)) :: d integer, dimension(size(matrix, 1)) :: keys - integer :: i + integer :: i, k ! sort diagonal d = diagonal(matrix) keys = lapack_sort('I', d) - ! Fill matrix with zeros - precond = 0.d0 + precond = 0.0_dp ! Add one depending on the order of the matrix diagonal do i=1, dim_sub - precond(keys(i), i) = 1.d0 + k = search_key(keys, i) + precond(k, i) = 1.d0 end do end function generate_preconditioner - + + function search_key(keys, i) result(k) + !> \brief Search for a given index `i` in a vector `keys` + !> \param keys Vector of index + !> \param i Index to search for + !> \return index of i inside keys + + integer, dimension(:), intent(in) :: keys + integer, intent(in) :: i + integer :: j, k + + do j=1,size(keys) + if (keys(j) == i) then + k = j + exit + end if + end do + + end function search_key + end module array_utils diff --git a/src/davidson.f90 b/src/davidson.f90 index ab34bd4..d5effa7 100644 --- a/src/davidson.f90 +++ b/src/davidson.f90 @@ -24,7 +24,7 @@ module davidson_dense public :: generalized_eigensolver_dense interface - module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, keys, stx) & + module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, stx) & result(correction) !> compute the correction vector using a given `method` for the Davidson algorithm !> See correction_methods submodule for the implementations @@ -34,14 +34,12 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv !> \param[in] eigenvalues: of the reduce problem !> \param[in] eigenvectors: of the reduce problem !> \param[in] method: name of the method to compute the correction - !> \param[in] keys: Indices of the Lowest diagonal values real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx character(len=*), optional, intent(in) :: method real(dp), dimension(size(mtx, 1), size(V, 2)) :: correction - integer, dimension(:), intent(in) :: keys end function compute_correction_generalized_dense @@ -88,15 +86,12 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, integer :: n_converged ! Number of converged eigenvalue/eigenvector pairs ! Basis of subspace of approximants - real(dp), dimension(size(mtx, 1)) :: guess, rs, ds + real(dp), dimension(size(mtx, 1)) :: guess, rs real(dp), dimension(lowest):: errors ! Working arrays real(dp), dimension(:), allocatable :: eigenvalues_sub real(dp), dimension(:, :), allocatable :: correction, eigenvectors_sub, mtx_proj, stx_proj, V - - ! Order of the lowest elements of the diagonal - integer, dimension(size(mtx, 1)) :: keys ! generalize problem logical :: gev @@ -122,10 +117,8 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, gev = present(stx) ! 1. Variables initialization - V = eye(size(ritz_vectors, 1), dim_sub) ! Initial orthonormal basis - ! V = generate_preconditioner(mtx, dim_sub) - ds = diagonal(mtx) - keys = lapack_sort('I', ds) + ! V = eye(size(ritz_vectors, 1), dim_sub) ! Initial orthonormal basis + V = generate_preconditioner(mtx, dim_sub) ! 2. Generate subpace matrix problem by projecting into V mtx_proj = lapack_matmul('T', 'N', V, lapack_matmul('N', 'N', mtx, V)) @@ -187,9 +180,9 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, allocate(correction(size(mtx, 1), size(V, 2))) if(gev) then - correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, keys, stx) + correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, stx) else - correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method, keys) + correction = compute_correction_generalized_dense(mtx, V, eigenvalues_sub, eigenvectors_sub, method) end if @@ -744,14 +737,13 @@ end module davidson contains - module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, keys, stx) & + module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenvectors, method, stx) & result(correction) !> see interface in davidson module real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx character(len=*), optional,intent(in) :: method - integer, dimension(:), intent(in) :: keys logical :: gev ! local variables @@ -766,9 +758,9 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv select case (method) case ("DPR") if(gev) then - correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys, stx) + correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) else - correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys) + correction = compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors) end if case ("GJD") if(gev) then @@ -780,16 +772,15 @@ module function compute_correction_generalized_dense(mtx, V, eigenvalues, eigenv end function compute_correction_generalized_dense - function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys, stx) result(correction) + function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, stx) result(correction) !> compute Diagonal-Preconditioned-Residue (DPR) correction real(dp), dimension(:), intent(in) :: eigenvalues real(dp), dimension(:, :), intent(in) :: mtx, V, eigenvectors real(dp), dimension(:, :), intent(in), optional :: stx real(dp), dimension(size(mtx, 1), size(V, 2)) :: correction - integer, dimension(:), intent(in) :: keys ! local variables - integer :: ii,j, k, m + integer :: ii,j, m real(dp), dimension(size(mtx, 1), size(mtx, 2)) :: diag, arr real(dp), dimension(size(mtx, 1)) :: vec logical :: gev @@ -810,12 +801,9 @@ function compute_DPR_generalized_dense(mtx, V, eigenvalues, eigenvectors, keys, correction(:, j) = lapack_matrix_vector('N', arr, vec) do ii=1,size(correction,1) - k = keys(ii) if (gev) then correction(ii, j) = correction(ii, j) / (eigenvalues(j) * stx(ii,ii) - mtx(ii, ii)) - ! correction(k, j) = correction(k, j) / (eigenvalues(j) * stx(k, k) - mtx(k, k)) else - ! correction(k, j) = correction(k, j) / (eigenvalues(j) - mtx(k, k)) correction(ii, j) = correction(ii, j) / (eigenvalues(j) - mtx(ii, ii)) endif end do diff --git a/src/lapack_wrapper.f90 b/src/lapack_wrapper.f90 index 03d7108..3355b5f 100644 --- a/src/lapack_wrapper.f90 +++ b/src/lapack_wrapper.f90 @@ -296,7 +296,8 @@ function lapack_sort(id, vector) result(keys) xs = vector call DLASRT(id, size(vector), vector, info) - + call check_lapack_call(info, "DLASRT") + do i=1,size(vector) do j=1, size(vector) if (abs(vector(j) - xs(i)) < 1e-16) then @@ -305,8 +306,6 @@ function lapack_sort(id, vector) result(keys) end do end do - call check_lapack_call(info, "DLASRT") - end function lapack_sort diff --git a/src/tests/test_reorder.f90 b/src/tests/test_reorder.f90 index 24b4433..890c81f 100644 --- a/src/tests/test_reorder.f90 +++ b/src/tests/test_reorder.f90 @@ -15,23 +15,22 @@ program main integer :: iter_i mtx = read_matrix("../src/tests/data/bse_singlet.dat", dim) - ! mtx = read_matrix("src/tests/data/bse_singlet.dat", dim) - ! print *, "DPR Method" - ! call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 50, 1d-4, iter_i, lowest*3) + print *, "DPR Method" + call generalized_eigensolver(mtx, eigenvalues_DPR, eigenvectors_DPR, lowest, "DPR", 50, 1d-4, iter_i, lowest*3) - ! expected = [0.30445426, 0.31341032, 0.31360998, 0.33246853, 0.34212415, 0.35761287] + expected = [0.30445426, 0.31341032, 0.31360998, 0.33246853, 0.34212415, 0.35761287] - ! print "(a, i2)", "steps to convergence: ", iter_i - ! print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_DPR - ! print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_DPR - expected) + print "(a, i2)", "steps to convergence: ", iter_i + print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_DPR + print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_DPR - expected) - ! print *, "GJD Method" + print *, "GJD Method" - ! call generalized_eigensolver(mtx, eigenvalues_GJD, eigenvectors_GJD, lowest, "GJD", 10, 1d-4, iter_i, lowest*3) + call generalized_eigensolver(mtx, eigenvalues_GJD, eigenvectors_GJD, lowest, "GJD", 10, 1d-4, iter_i, lowest*2) - ! print "(a, i2)", "steps to convergence: ", iter_i - ! print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_GJD - ! print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_GJD - expected) + print "(a, i2)", "steps to convergence: ", iter_i + print "(a, 6f8.4)", "Eigenvalues:", eigenvalues_GJD + print "(a, e10.3)", "Relative error with expected eigenvalues: ", norm(eigenvalues_GJD - expected) end program main From afcb0b6b94aa25aa1360f6b9b556259d543b4301 Mon Sep 17 00:00:00 2001 From: felipe Date: Tue, 26 Mar 2019 14:34:34 +0100 Subject: [PATCH 9/9] Use efficient initial orthonormal space --- CHANGELOG.md | 6 ++++++ src/array_utils.f90 | 12 +++++------- src/davidson.f90 | 18 +++++++++++++----- 3 files changed, 24 insertions(+), 12 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 3e98d6c..7953608 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,4 +1,10 @@ +# Version 0.0.5 + +### New + + * Select the initial orthonormal basis set based on the lowest diagonal elements of the matrix + # Version 0.0.4 ## changed diff --git a/src/array_utils.f90 b/src/array_utils.f90 index 593c3ec..b242712 100644 --- a/src/array_utils.f90 +++ b/src/array_utils.f90 @@ -133,23 +133,21 @@ function diagonal(matrix) end function diagonal - function generate_preconditioner(matrix, dim_sub) result(precond) + function generate_preconditioner(diag, dim_sub) result(precond) !> \brief generates a diagonal preconditioner for `matrix`. !> \return diagonal matrix ! input variable - real(dp), dimension(:, :), intent(in) :: matrix + real(dp), dimension(:), intent(inout) :: diag integer, intent(in) :: dim_sub ! local variables - real(dp), dimension(size(matrix, 1), dim_sub) :: precond - real(dp), dimension(size(matrix, 1)) :: d - integer, dimension(size(matrix, 1)) :: keys + real(dp), dimension(size(diag), dim_sub) :: precond + integer, dimension(size(diag)) :: keys integer :: i, k ! sort diagonal - d = diagonal(matrix) - keys = lapack_sort('I', d) + keys = lapack_sort('I', diag) ! Fill matrix with zeros precond = 0.0_dp diff --git a/src/davidson.f90 b/src/davidson.f90 index d5effa7..f723b10 100644 --- a/src/davidson.f90 +++ b/src/davidson.f90 @@ -92,6 +92,9 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, ! Working arrays real(dp), dimension(:), allocatable :: eigenvalues_sub real(dp), dimension(:, :), allocatable :: correction, eigenvectors_sub, mtx_proj, stx_proj, V + + ! Diagonal matrix + real(dp), dimension(size(mtx, 1)) :: d ! generalize problem logical :: gev @@ -117,8 +120,10 @@ subroutine generalized_eigensolver_dense(mtx, eigenvalues, ritz_vectors, lowest, gev = present(stx) ! 1. Variables initialization - ! V = eye(size(ritz_vectors, 1), dim_sub) ! Initial orthonormal basis - V = generate_preconditioner(mtx, dim_sub) + ! Select the initial ortogonal subspace based on lowest elements + ! of the diagonal of the matrix + d = diagonal(mtx) + V = generate_preconditioner(d, dim_sub) ! 2. Generate subpace matrix problem by projecting into V mtx_proj = lapack_matmul('T', 'N', V, lapack_matmul('N', 'N', mtx, V)) @@ -286,7 +291,7 @@ module davidson_free use numeric_kinds, only: dp use lapack_wrapper, only: lapack_generalized_eigensolver, lapack_matmul, lapack_matrix_vector, & lapack_qr, lapack_solver - use array_utils, only: concatenate, eye, norm + use array_utils, only: concatenate, generate_preconditioner, norm use davidson_dense, only: generalized_eigensolver_dense implicit none @@ -364,7 +369,7 @@ end function fun_stx_gemv ! ! Basis of subspace of approximants real(dp), dimension(size(ritz_vectors, 1),1) :: guess, rs - real(dp), dimension(size(ritz_vectors, 1) ) :: diag_mtx, diag_stx + real(dp), dimension(size(ritz_vectors, 1) ) :: diag_mtx, diag_stx, copy_d real(dp), dimension(lowest):: errors ! ! Working arrays @@ -389,7 +394,10 @@ end function fun_stx_gemv diag_stx = extract_diagonal_free(fun_stx_gemv,dim_mtx) ! 1. Variables initialization - V = eye(dim_mtx, dim_sub) ! Initial orthonormal basis + ! Select the initial ortogonal subspace based on lowest elements + ! of the diagonal of the matrix + copy_d = diag_mtx + V = generate_preconditioner(copy_d, dim_sub) ! Initial orthonormal basis ! 2. Generate subspace matrix problem by projecting into V mtx_proj = lapack_matmul('T', 'N', V, fun_mtx_gemv(V))