Merge branch 'get-commits-from-master' into 'development'

.create-and-upload-coverage:

  script:

    - export PATH=$PATH:/home/gitlab-runner/.local/bin/

    - apt install python3-gcovr==6.0

    - export PATH="$HOME/.local/bin:$PATH"

    - python3 -m pip install --user --break-system-packages "gcovr==6.0"

    # exclude lines that end ($) with & (and potential whitespace(\s))

    # or that end with & and a comment consisting of ! and whitespace (\s) or characters (\w)

    - exclude_line_continuation='--exclude-lines-by-pattern ".*&(\s*$|\s+![\s\w]+$)"'

    - exclude_files="--gcov-exclude unit.* --gcov-exclude get_compilation_info.F90"

    - output_handling="-o coverage_$integral_library$flag.coveralls --coveralls"

    - gcovr --gcov-executable "gcov-11 -f" $exclude_line_continuation $exclude_files $output_handling

    - python3 -m gcovr --gcov-executable "gcov-13 -f" $exclude_line_continuation $exclude_files $output_handling

    - curl -sLO https://github.com/coverallsapp/coverage-reporter/releases/latest/download/coveralls-linux.tar.gz

    - curl -sLO https://github.com/coverallsapp/coverage-reporter/releases/latest/download/coveralls-checksums.txt

    - cat coveralls-checksums.txt | grep coveralls-linux.tar.gz | sha256sum --check

#Making a gitignore

build*

build*/

documentation/docs/

*sublime*

*.swp

.DS_Store*

__pycache__

.vscode/

venv/

external/PCMSolver/

external/libxc/

**/generated_*

### Bugfixes

- Add dimensions to declarations and fix some wrong dimensions in eT-program/eT!1583

### Printing and output

- Add print for active space procedures, printing which type of HF orbital is being freezed. eT-program/eT!1581

# eT v2.0.7

### Bugfixes

- Changing installation command for gcovr to fix coverage pipelines (third attempt). eT-program/eT!1604

# eT v2.0.6

### Bugfixes

- Fixing proper citations of LibXC and functionals used in DFT calculations. eT-program/eT!1603

# eT v2.0.5

### Bugfixes

- Changing installation command for gcovr to fix coverage pipelines (second attempt). eT-program/eT!1602

# eT v2.0.4

### Documentation

- Adding PCMSolver version limitation to README. eT-program/eT!1600

      character(len=40) :: family

      character(len=40) :: kind_

      integer :: n_references

      character(len=1024), dimension(:), allocatable :: reference

      character(len=1024), dimension(:), allocatable :: reference_doi

      logical :: is_polarized

   contains

      class(functional), dimension(:), allocatable :: functionals

      character(len=3) :: functional_type = ''

      character(len=30) :: library_name_version = ''

      character(len=200) :: library_reference = ''

      character(len=200) :: library_reference_doi = ''

   contains

      class(functional_manager), intent(in) :: this

      integer :: i

      character(len=40) :: kind_

      integer :: i, k

      call output%printf('n', "External DFT Library: (a0)", chars=[trim(this%library_name_version)], fs='(/t6,a)')

      call output%printf('n', "Reference: (a0)", chars=[trim(this%library_reference)], fs='(t6,a)', ll=100)

      call output%printf('n', "           DOI: (a0)", chars=[trim(this%library_reference_doi)], fs='(t6,a)', ll=100)

      call output%printf("n", "", fs='(/)')

      do i=1, this%n_functionals

         kind_ = this%functionals(i)%kind_

         call convert_to_lowercase(kind_)

         call output%printf('n', 'Functional:  (a0)', chars=[trim(this%functionals(i)%name)], fs='(/t6,a)')

         call output%printf('n', 'Reference(s): ', fs='(t6,a)')

         call output%printf('n', trim(kind_) &

            // ' functional:    ' // trim(this%functionals(i)%name), fs='(t6,a)')

         do k = 1, this%functionals(i)%n_references

            call output%printf('n', ' - (a0). ', chars=[trim(this%functionals(i)%reference(k))], fs='(t6,a)', ll=100, adv=.false.)

            call output%printf('n', 'DOI: (a0)', chars=[trim(this%functionals(i)%reference_doi(k))], fs='(a)', ll=100)

         end do

      end do

      call output%printf('n','Density threshold:                (e8.2)', reals=[this%rho_threshold],            &

         fs='(/t6,a)')

      call output%printf('n','HF percentage (%):                (f6.2)', reals=[this%hf_fraction*100.0E0_dp], &

         fs='(/t6,a)')

      call output%printf('n','Density threshold:      (e8.2)', reals=[this%rho_threshold], fs='(/t6,a)')

      call output%printf('n','HF percentage (%):      (f8.2)', reals=[this%hf_fraction*100.0E0_dp], fs='(t6,a)')

   end subroutine print_settings_functional_manager

   end subroutine calculate_exc_vxc_functional_manager

   subroutine get_library(selected)

   subroutine get_library(selected, library_name_version, library_reference, library_reference_doi)

      !!

      !! Written by Marco Scavino, 2022

      !! Written by Marco Scavino and Tommaso Giovannini, 2022

      !!

      !! Select the available library

      !!

      use warning_suppressor,   only: do_nothing

#ifdef LIBXC_MAJOR

      use libxc_class, only: libxc

      use libxc_class, only: libxc, xc_f03_version_string, xc_f03_reference, xc_f03_reference_doi

#endif

      implicit none

      class(functional), allocatable :: selected

      character(len=*), intent(inout) :: library_name_version

      character(len=*), intent(inout) :: library_reference

      character(len=*), intent(inout) :: library_reference_doi

      character(len=200) :: version

#ifdef LIBXC_MAJOR

      allocate(libxc::selected)

      call xc_f03_version_string(version)

      library_name_version = "LibXC " //trim(version)

      call xc_f03_reference(library_reference)

      call xc_f03_reference_doi(library_reference_doi)

#else

      call do_nothing(selected)

      call output%error_msg("eT has not been compiled with a proper functional library!")

      integer :: i

      call this%get_library(selected)

      call this%get_library(selected, this%library_name_version, &

                                      this%library_reference,    &

                                      this%library_reference_doi)

      call selected%read_functionals_names(names)

      this%n_functionals = size(names)