22395

Committed 07 Mar 2025 10:29PM UTC coverage: 88.587%. Remained the same

Build # 22395

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Commit Message

Merge branch 'write_xyz_trj' into 'development'

Write geometry optimization trajectory to .xyz file

See merge request eT-program/eT!1544

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18 of 18 new or added lines in 5 files covered. (100.0%)

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96.82

/src/program/eT_class.F90



! eT - a coupled cluster program
! Copyright (C) 2016-2024 the authors of eT
!
! eT is free software: you can redistribute it and/or modify
! it under the terms of the GNU General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! eT is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU General Public License for more details.
!
! You should have received a copy of the GNU General Public License
! along with this program. If not, see <https://www.gnu.org/licenses/>.


module eT_class

   !!
   !! eT class
   !! Written by Eirik F. Kjønstad, May 2022
   !!

   use timings_class, only: timings

   implicit none

   type :: eT

      type(timings), allocatable, private :: timer

   contains

      procedure, public :: run

      procedure, public :: initialize
      procedure, public :: finalize
      procedure, public :: run_calculations

      procedure, private, nopass :: create_memory_manager

      procedure, private, nopass :: get_and_print_n_threads
      procedure, private, nopass :: set_global_print_levels_in_output_and_timing
      procedure, private, nopass :: print_compilation_info

      procedure, private :: print_timestamp
      procedure, private, nopass :: get_date_and_time

      procedure, private, nopass :: cholesky_decompose_eris
      procedure, private         :: run_geometry_optimization
      procedure, private         :: run_harmonic_frequencies
      procedure, public, nopass  :: run_reference_calculation
      procedure, private, nopass :: run_cc_calculation
      procedure, private, nopass :: run_ci_calculation

      procedure, private :: print_top_info_to_output_and_timing
      procedure, private :: print_bottom_info_to_output

   end type eT


   interface eT

      procedure :: new_eT

   end interface eT


contains


   function new_eT() result(this)
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      implicit none

      type(eT) :: this

      this%timer = timings("Total time in eT", pl='minimal')

   end function new_eT


   subroutine run(this)
      !!
      !! Written by Sarai D. Folkestad, Eirik F. Kjønstad,
      !! Alexander C. Paul, and Rolf H. Myhre, 2018-2022
      !!
      use global_in

      implicit none

      class(eT), intent(inout) :: this

      input = input_tool()
      call input%read_input(file_name='eT.inp')

      call this%initialize()

      call this%run_calculations()

      call this%finalize()

   end subroutine run


   subroutine initialize(this)
      !!
      !! Written by Eirik F. Kjønstad, Mar 2024
      !!
      use global_in
      use global_out
      use timings_file_class,       only: timings_file
      use memory_manager_class,     only: mem
      use citation_printer_class,   only: eT_citations, citation_printer

#ifdef USE_LIBINT
      use libint_initialization, only: initialize_libint_c
#endif

      implicit none

      class(eT), intent(inout) :: this

      call this%timer%turn_on()

      output = output_file('eT.out')
      timing = timings_file('eT.timing.out')

      call output%open_()
      call timing%open_()

      call this%print_top_info_to_output_and_timing()

      call input%process_input()

      call this%set_global_print_levels_in_output_and_timing()

      eT_citations = citation_printer(input)
      mem = this%create_memory_manager(input)

#ifdef USE_LIBINT
      call initialize_libint_c() ! Safe to use Libint from now on
#endif

   end subroutine initialize


   subroutine finalize(this)
      !!
      !! Written by Eirik F. Kjønstad, Mar 2024
      !!
      use global_out
      use global_in
      use memory_manager_class, only: mem

#ifdef USE_LIBINT
      use libint_initialization, only: finalize_libint_c
#endif

      implicit none

      class(eT), intent(inout) :: this

      call mem%check_for_leak()

      call input%cleanup()

      call this%timer%turn_off()

      call output%check_for_warnings()

      call this%print_bottom_info_to_output()

#ifdef USE_LIBINT
      call finalize_libint_c() ! No longer safe to use Libint
#endif

      call timing%close_()

      call output%printf('m', 'eT terminated successfully!', fs='(/t3,a)')
      call output%close_()

   end subroutine finalize

   subroutine print_timestamp(this, print_label)
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      use global_out, only: output

      implicit none

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

      character(len=*), intent(in) :: print_label

      character(len=50) :: timestamp

      call this%get_date_and_time(timestamp)
      call output%printf('m', 'Calculation (a0):', chars=[print_label], fs='(/t3,a)', adv=.false.)
      call output%printf('m', "(a0)", chars=[timestamp], fs='(t1,a)')

   end subroutine print_timestamp


   subroutine get_and_print_n_threads()
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      use omp_lib
      use global_out, only: output

      implicit none

      integer :: n_threads

      n_threads = 1

      !$    n_threads = omp_get_max_threads()

      if (n_threads .eq. 1) then

         call output%printf('m', 'Running on (i0) OMP thread', ints=[n_threads], fs='(/t3,a)')

      else

         call output%printf('m', 'Running on (i0) OMP threads', ints=[n_threads], fs='(/t3,a)')

      endif

   end subroutine get_and_print_n_threads


   function create_memory_manager(input) result(mem_manager)
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      use parameters
      use memory_manager_class, only: memory_manager
      use input_tool_class, only: input_tool

      implicit none

      class(input_tool), intent(in) :: input

      character(len=200) :: mem_unit
      integer(i64)       :: mem_total

      type(memory_manager) :: mem_manager

      mem_total = 8
      mem_unit  = 'gb'

      call input%get_keyword('available', 'memory', mem_total)
      call input%get_keyword('unit',      'memory', mem_unit)

      mem_manager = memory_manager(total = mem_total, &
                                   units = mem_unit)

   end function create_memory_manager


   subroutine run_calculations(this)
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      use global_out, only: output
      use global_in, only: input

      use hf_class, only: hf

      implicit none

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

      class(hf), allocatable :: ref_wf

      logical :: requested_cholesky

      ! Cholesky decomposition of electron repulsion integrals (ERIs)
      requested_cholesky = input%is_keyword_present('cholesky eri', 'do')
      if (requested_cholesky) call cholesky_decompose_eris(input%is_keyword_present('diagonal test', 'solver cholesky'))

      if (input%is_keyword_present('geometry optimization', 'do')) then

         call this%run_geometry_optimization(ref_wf)

      elseif (input%is_keyword_present('harmonic frequencies','do')) then

         call this%run_harmonic_frequencies(ref_wf)

      elseif (input%requested_reference_calculation()) then

         call this%run_reference_calculation(ref_wf)

         if (input%requested_cc_calculation()) then

            call this%run_cc_calculation(ref_wf)

         else if (input%requested_ci_calculation()) then

            call this%run_ci_calculation(ref_wf)

         endif

         call ref_wf%cleanup()
         deallocate(ref_wf)

      else

         if (input%requested_cc_calculation()) &
            call output%error_msg('to run CC calculation reference wavefunction must be specified.')

         if (.not. requested_cholesky) &
            call output%error_msg('no method nor ERI Cholesky decomposition selected in input.')

      endif

   end subroutine run_calculations


   subroutine run_geometry_optimization(this, ref_wf)
      !!
      !! Written by Eirik F. Kjønstad, 2022
      !!
      use hf_class, only: hf
      use ccs_class, only: ccs

      use reference_wavefunction_factory_class, only: reference_wavefunction_factory
      use cc_wavefunction_factory_class, only: cc_wavefunction_factory

      use geoopt_engine_class, only: geoopt_engine

      use global_in, only: input

      implicit none

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

      class(hf), allocatable, intent(inout)              :: ref_wf
      class(reference_wavefunction_factory), allocatable :: ref_wf_factory

      class(geoopt_engine), allocatable :: engine

      class(ccs), allocatable                    :: cc_wf
      type(cc_wavefunction_factory), allocatable :: cc_wf_factory

      if (.not. input%requested_cc_calculation()) then

         ref_wf_factory = reference_wavefunction_factory()
         call ref_wf_factory%create(ref_wf)

         engine = geoopt_engine()
         call engine%run(ref_wf)

      else

         call this%run_reference_calculation(ref_wf)

         cc_wf_factory = cc_wavefunction_factory()
         call cc_wf_factory%create(ref_wf, cc_wf)

         engine = geoopt_engine()
         call engine%run(cc_wf, ref_wf)

         call cc_wf%cleanup()

      endif

      call ref_wf%cleanup()
      deallocate(ref_wf)

   end subroutine run_geometry_optimization


   subroutine run_harmonic_frequencies(this, ref_wf)
      !!
      !! Written by Eirik F. Kjønstad, 2022
      !!
      use hf_class, only: hf
      use ccs_class, only: ccs

      use reference_wavefunction_factory_class, only: reference_wavefunction_factory
      use cc_wavefunction_factory_class, only: cc_wavefunction_factory

      use harmonic_frequencies_engine_class, only: harmonic_frequencies_engine
      use geoopt_engine_class, only: geoopt_engine

      use global_in, only: input

      implicit none

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

      class(hf), allocatable, intent(inout)              :: ref_wf
      class(reference_wavefunction_factory), allocatable :: ref_wf_factory

      class(harmonic_frequencies_engine), allocatable :: engine
      class(geoopt_engine), allocatable :: optimization_engine

      class(ccs), allocatable                    :: cc_wf
      type(cc_wavefunction_factory), allocatable :: cc_wf_factory

      if (.not. input%requested_cc_calculation()) then

         ref_wf_factory = reference_wavefunction_factory()
         call ref_wf_factory%create(ref_wf)

         if (input%is_keyword_present('run geometry optimization', 'harmonic frequencies')) then

            optimization_engine = geoopt_engine()
            call optimization_engine%run(ref_wf)

         endif

         engine = harmonic_frequencies_engine(ref_wf)
         call engine%initialize()
         call engine%run()

      else

         call this%run_reference_calculation(ref_wf)

         cc_wf_factory = cc_wavefunction_factory()
         call cc_wf_factory%create(ref_wf, cc_wf)

         if (input%is_keyword_present('run geometry optimization', 'harmonic frequencies')) then

            optimization_engine = geoopt_engine()
            call optimization_engine%run(cc_wf, ref_wf)

         endif

         engine = harmonic_frequencies_engine(ref_wf, cc_wf)
         call engine%initialize()
         call engine%run()

         call cc_wf%cleanup()

      endif

      call ref_wf%cleanup()
      deallocate(ref_wf)

   end subroutine run_harmonic_frequencies


   subroutine run_reference_calculation(ref_wf)
      !!
      !! Written by Sarai D. Folkestad and Eirik F. Kjønstad, Apr 2019
      !!
      use hf_class, only: hf
      use hf_engine_class, only: hf_engine
      use reference_wavefunction_factory_class, only: reference_wavefunction_factory
      use reference_engine_factory_class, only: reference_engine_factory

      implicit none

      class(hf), allocatable, intent(inout)              :: ref_wf
      class(reference_wavefunction_factory), allocatable :: ref_wf_factory

      class(hf_engine), allocatable  :: ref_engine
      type(reference_engine_factory) :: ref_engine_factory

      ref_wf_factory = reference_wavefunction_factory()

      call ref_wf_factory%create(ref_wf)

      call ref_engine_factory%create(ref_engine)

      call ref_engine%ignite(ref_wf)

   end subroutine run_reference_calculation


   subroutine run_cc_calculation(ref_wf)
      !!
      !! Written by Sarai D. Folkestad and Eirik F. Kjønstad, Apr 2019
      !!
      use hf_class, only: hf

      use ccs_class,                      only: ccs
      use cc_wavefunction_factory_class,  only: cc_wavefunction_factory

      use cc_engine_class,          only: cc_engine
      use cc_engine_factory_class,  only: cc_engine_factory

      implicit none

      class(hf), intent(in) :: ref_wf

      class(ccs), allocatable                    :: cc_wf
      type(cc_wavefunction_factory), allocatable :: cc_wf_factory

      class(cc_engine), allocatable        :: engine
      type(cc_engine_factory), allocatable :: engine_factory

      cc_wf_factory = cc_wavefunction_factory()
      call cc_wf_factory%create(ref_wf, cc_wf)

      allocate(cc_engine_factory::engine_factory)
      call engine_factory%create(engine)

      call engine%ignite(cc_wf)

      call cc_wf%cleanup()

   end subroutine run_cc_calculation


   subroutine run_ci_calculation(ref_wf)
      !!
      !! Written by Enrico Ronca, 2020
      !!
      use hf_class, only: hf

      use fci_class,                      only: fci
      use ci_wavefunction_factory_class,  only: ci_wavefunction_factory

      use ci_engine_class, only: ci_engine

      implicit none

      class(hf), intent(in) :: ref_wf

      class(fci), allocatable                     :: ci_wf
      type(ci_wavefunction_factory), allocatable  :: ci_wf_factory

      class(ci_engine), allocatable :: engine

      ci_wf_factory = ci_wavefunction_factory()
      call ci_wf_factory%create(ref_wf, ci_wf)

      engine = ci_engine()

      call engine%ignite(ci_wf)

      call ci_wf%cleanup()

   end subroutine run_ci_calculation


   subroutine cholesky_decompose_eris(diagonal_test)
      !!
      !! Written by Eirik F. Kjønstad and Sarai D. Folkestad, Apr 2019 and Dec 2019
      !!
      !! Performs Cholesky decomposition of the electron repulsion integral matrix.
      !!
      use eri_cd_class,  only: eri_cd
      use ao_tool_class, only: ao_tool
      use ao_eri_getter_class, only: ao_eri_getter

      implicit none

      logical, intent(in) :: diagonal_test

      type(eri_cd), allocatable  :: eri_cholesky_solver
      class(ao_tool), allocatable :: ao
      type(ao_eri_getter) :: eri_getter

      ao = ao_tool()
      call ao%initialize()

      eri_getter = ao_eri_getter(ao)
      eri_cholesky_solver = eri_cd(ao, eri_getter)

      call eri_cholesky_solver%run(ao)

      if (diagonal_test) then

         ! Determine the largest deviation in the ERI matrix
         call eri_cholesky_solver%diagonal_test(ao)

      end if

      call eri_cholesky_solver%cleanup()

   end subroutine cholesky_decompose_eris


   subroutine set_global_print_levels_in_output_and_timing()
      !!
      !! Written by Rolf H. Myhre, Oct. 2019
      !!
      use global_out, only: output, timing
      use global_in,  only: input

      implicit none

      character(len=200) :: print_level

      print_level = 'normal'
      call input%get_keyword('output print level', 'print', print_level)

      ! This is the only place this routine is allowed to be called
      call output%set_global_print_level(print_level)

      ! Repeat for timing file
      print_level = 'normal'
      call input%get_keyword('timing print level', 'print', print_level)

      ! This is the only place this routine is allowed to be called
      call timing%set_global_print_level(print_level)

   end subroutine set_global_print_levels_in_output_and_timing


   subroutine print_top_info_to_output_and_timing(this)
      !!
      !! Written by Eirik F. Kjønstad, 2019
      !!
      use parameters
      use global_out, only: output, timing

      implicit none

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

      call output%printf('m', 'eT (i0).(i0) - an electronic structure program ', &
                      ints=[major_version, minor_version], fs='(///t22,a)')

      call output%print_separator('m',72,'-', fs='(/t3,a)')

      call output%printf('m', 'Author list in alphabetical order:', fs='(t4,a)')

      call output%print_separator('m',72,'-', fs='(t3,a)')

      call output%printf('m', 'J. H. Andersen, '         // &
                              'S. Angelico, '            // &
                              'A. Balbi, '               // &
                              'A. Barlini, '             // &
                              'A. Bianchi, '             // &
                              'C. Cappelli, '            // &
                              'M. Castagnola, '          // &
                              'S. Coriani, '             // &
                              'S. D. Folkestad, '        // &
                              'Y. El Moutaoukal, '       // &
                              'T. Giovannini, '          // &
                              'L. Goletto, '             // &
                              'T. S. Haugland, '         // &
                              'A. Hutcheson, '           // &
                              'I-M. Høyvik, '            // &
                              'E. F. Kjønstad, '         // &
                              'H. Koch, '                // &
                              'M. T. Lexander, '         // &
                              'G. Marrazzini, '          // &
                              'T. Moitra, '              // &
                              'R. H. Myhre, '            // &
                              'Y. Os, '                  // &
                              'A. C. Paul, '             // &
                              'R. Paul, '                // &
                              'J. Pedersen, '            // &
                              'M. Rinaldi, '             // &
                              'R. R. Riso, '             // &
                              'S. Roet, '                // &
                              'E. Ronca, '               // &
                              'F. Rossi, '               // &
                              'B. S. Sannes, '           // &
                              'M. Scavino, '             // &
                              'A. K. Schnack-Petersen, ' // &
                              'A. S. Skeidsvoll, '       // &
                              'J. H. M. Trabski, '       // &
                              'Å. H. Tveten',               &
                              ffs='(t4,a)', fs='(t4,a)', ll=68)

      call output%print_separator('m',72,'-', fs='(t3,a)')

      call output%printf('m', 'J. Chem. Phys. 152, 184103 (2020); https://doi.org/10.1063/5.0004713', &
                      fs='(t4,a)')

      call output%printf('m', "This is eT (i0).(i0).(i0) (a0)", &
                         ints=[major_version, minor_version, patch_version], &
                         chars = [version_name], fs='(//t4,a)')

      call this%print_compilation_info(output)
      call this%print_compilation_info(timing)

      call timing%print_banner()

      call this%print_timestamp(print_label = 'start')

      call this%get_and_print_n_threads()

   end subroutine print_top_info_to_output_and_timing


   subroutine print_bottom_info_to_output(this)
      !!
      !! Written by Eirik F. Kjønstad, May 2022
      !!
      use memory_manager_class, only: mem
      use citation_printer_class, only: eT_citations
      use global_out, only: output

      implicit none

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

      call mem%print_max_used()

      call this%timer%print_to_file(output, string="in eT")

      call this%print_timestamp(print_label = 'end')

      call eT_citations%print_(output)

   end subroutine print_bottom_info_to_output


   subroutine get_date_and_time(string)
      !!
      !! Written by Rolf H. Myhre, Nov, 2020
      !!
      !! Returns a formatted string with date, time and UTC offset
      !!
      !! Format: yyyy-mm-dd hh:mm:ss UTC xhh:mm
      !!
      implicit none

      character(len=*), intent(out) :: string
      character(len=20) :: date, time, zone

      call date_and_time(date=date, time=time, zone=zone)

      string = ""
      write(string, "(a,a,a,a,a,a)") date(1:4), "-", date(5:6), "-", date(7:8), " "
      write(string(12:), "(a,a,a,a,a)") time(1:2), ":", time(3:4), ":", time(5:6)
      write(string(20:), "(a,a,a,a)") " UTC ", zone(1:3), ":", zone(4:5)

   end subroutine get_date_and_time


   subroutine print_compilation_info(file_)
      !!
      !! Written by Rolf H. Myhre, Nov, 2020
      !!
      !! Retrieves compilation information from the
      !! get_compilation_info library generated by CMake
      !! and prints to output
      !!
      use output_file_class, only: output_file

      implicit none

      class(output_file), intent(inout) :: file_

      character(len=200) :: string

      call file_%print_separator('n',61,'-', fs='(t3,a)')

      call get_configuration_time(string)
      call file_%printf("m", "Configuration date:  (a0)", chars =[string])

      call get_git_branch(string)
      if(len_trim(string) .gt. 0) then
         call file_%printf("m", "Git branch:          (a0)", chars =[string])

         call get_git_hash(string)
         call file_%printf("m", "Git hash:            (a0)", chars =[string])
      endif

      call get_fortran_compiler(string)
      call file_%printf("m", "Fortran compiler:    (a0)", chars =[string])

      call get_c_compiler(string)
      call file_%printf("m", "C compiler:          (a0)", chars =[string])

      call get_cxx_compiler(string)
      call file_%printf("m", "C++ compiler:        (a0)", chars =[string])

      call get_lapack_type(string)
      call file_%printf("m", "LAPACK type:         (a0)", chars =[string])

      call get_blas_type(string)
      call file_%printf("m", "BLAS type:           (a0)", chars =[string])

      call get_oei_type(string)
      call file_%printf("m", "OEI type:            (a0)", chars =[string])

      call get_eri_type(string)
      call file_%printf("m", "ERI type:            (a0)", chars =[string])

      call get_int64(string)
      call file_%printf("m", "64-bit integers:     (a0)", chars =[string])

      call get_omp(string)
      call file_%printf("m", "OpenMP:              (a0)", chars =[string])

      call get_pcm(string)
      call file_%printf("m", "PCM:                 (a0)", chars =[string])

      call get_forced_batching(string)
      call file_%printf("m", "Forced batching:     (a0)", chars =[string])

      call get_runtime_check(string)
      call file_%printf("m", "Runtime checks:      (a0)", chars =[string])

      call get_initialize_nan_check(string)
      call file_%printf("m", "Initializing to NAN: (a0)", chars =[string])

      call file_%print_separator("m",61,"-", fs="(t3,a)")

   end subroutine print_compilation_info


end module eT_class

eT-program / eT / 22395

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