mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-11-03 12:43:58 +01:00
265 lines
8.8 KiB
Fortran
265 lines
8.8 KiB
Fortran
!
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!
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PROGRAM interface
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USE fdf
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USE prec
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! Note the following two modules are being used to store and process the parsed data
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use keywords
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use periodic_table
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!
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implicit none
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!--------------------------------------------------------------- Local Variables
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type(block_fdf) :: bfdf
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type(parsed_line), pointer :: pline
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logical :: debug
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integer(sp) :: i, j, ia
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character(len=72) :: fmt, key
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character(2), allocatable :: symbol(:)
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character(len=20) :: real_format = '(A, T28, F14.8)'
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character(len=20) :: int_format = '(A, T34, I8)'
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character(len=80) :: string_format = '(A, T40, A)'
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character(len=80) :: logical_format = '(A, T40, L)'
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! for determinants sections
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integer :: nelectrons, iostat
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real(kind=8), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3
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!------------------------------------------------------------------------- BEGIN
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! Initialize
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call fdf_init('test.inp', 'test.out')
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write(6,*) '------------------------------------------------------'
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! strings/characters
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title = fdf_string('title', 'Default title')
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write(6,fmt=string_format) ' Title of the calculation :: ', title
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! Get the directory where the pooled data is kept
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path_pool = fdf_string('pool', './')
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write(6,fmt=string_format) ' pool directory location :: ', path_pool
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write(6,*) '------------------------------------------------------'
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! Get all the filenames from which the data is to be read
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file_basis = fdf_load_filename('basis', 'default.gbs')
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write(6,fmt=string_format) ' filename basis :: ', trim(file_basis)
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file_molecule = fdf_load_filename('molecule', '')
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write(6,fmt=string_format) ' filename molecule :: ', trim(file_molecule)
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file_determinants = fdf_load_filename('determinants', 'default.det')
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write(6,fmt=string_format) ' filename determinants :: ', trim(file_determinants)
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write(6,*) '------------------------------------------------------'
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! Logical variables
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optimize_wave = fdf_boolean("optimize_wave", .false.)
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! write(6,fmt=logical_format) 'optimize_wavefunction = ', optimize_wave
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! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
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nextorb = fdf_integer('nextorb', 0)
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! write(6,fmt=int_format) ' NExtOrb =', nextorb
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! floats (keyword, default_value) variable is assigned default_value when keyword is not present
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sr_eps = fdf_double('sr_eps', 0.025d0)
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! write(6,fmt=real_format) ' sr_eps:', sr_eps
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! logical :: true, .true., yes, T, 1, and TRUE are equivalent
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debug = fdf_boolean('Debug', .TRUE.)
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! write(6,'(A, L2)') ' Debug:', debug
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! floats/integers/strings/boolean can be parsed generically using fdf_get
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sr_tau = fdf_get('sr_tau', 0.025d0)
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! write(6,fmt=real_format) ' sr_tau:', sr_tau
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nspin1 = fdf_get('nspin1', 1)
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! write(6,fmt=int_format) ' nspin1 from global ', nspin1
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energy_tol = fdf_get('energy_tol', 0.00001d0)
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! write(6,fmt=real_format) ' energy_tol:', energy_tol
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opt_method = fdf_get('opt_method', "sr_n")
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! write(6,fmt=string_format) ' Optimization method ', opt_method
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multiple_adiag = fdf_get('multiple_adiag', .false.)
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! write(6,fmt=logical_format) ' multiple_adiag:', multiple_adiag
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! mixed types in one line (for example, reading a number with units)
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tau = fdf_get('tau', 0.05)
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! write(6,fmt=real_format) ' DMC tau = ', tau
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etrial = fdf_physical('etrial', -20.d0, 'eV')
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! write(6,fmt=real_format) ' Energy CutOff in eV :: ', energy_trial
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! Pretty printing of above-mentioned keywords
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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write(6,fmt=string_format) ' Optimization method ', opt_method
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write(6,fmt=logical_format) ' Optimize wavefunctions :: ', optimize_wave
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write(6,fmt=logical_format) ' multiple_adiag :: ', multiple_adiag
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write(6,fmt=logical_format) ' Debug :: ', debug
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write(6,*) '-------------------------'
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write(6,fmt=int_format) ' NExtOrb :: ', nextorb
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write(6,fmt=int_format) ' Nspin1 from global :: ', nspin1
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write(6,*) '-------------------------'
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write(6,fmt=real_format) ' sr_tau :: ', sr_tau
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write(6,fmt=real_format) ' energy_tol :: ', energy_tol
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write(6,*) '-------------------------'
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write(6,fmt=real_format) ' Trial Energy in eV :: ', energy_trial
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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if (.not. fdf_block('molecule', bfdf)) then
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! External file reading
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write(6,*) 'Reading coordinates of the molecule from an external file'
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ia = 1
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open (unit=12,file=file_molecule, iostat=iostat, action='read' )
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if (iostat .ne. 0) stop "Problem in opening the molecule file"
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read(12,*) natoms
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print*, "natoms ", natoms
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if (.not. allocated(cent)) allocate(cent(3,natoms))
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if (.not. allocated(symbol)) allocate(symbol(natoms))
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read(12,'(A)') key
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print*, "Comment :: ", trim(key)
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do i = 1, natoms
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read(12,*) symbol(i), cent(1,i), cent(2,i), cent(3,i)
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enddo
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close(12)
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write(6,*) 'Coordinates from Molecule load construct: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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endif
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if (fdf_block('molecule', bfdf)) then
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! External file reading
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write(6,*) 'Beginning of molecular coordinates block '
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ia = 1
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do while((fdf_bline(bfdf, pline)))
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! get the integer from the first line
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if ((pline%id(1) .eq. "i") .and. (pline%ntokens .eq. 1)) then ! check if it is the only integer present in a line
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natoms = fdf_bintegers(pline, 1)
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write(*,*) "Number of atoms = ", natoms
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endif
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if (.not. allocated(cent)) allocate(cent(3,natoms))
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if (.not. allocated(symbol)) allocate(symbol(natoms))
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if (pline%ntokens == 4) then
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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cent(i,ia) = fdf_bvalues(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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write(6,*) 'Coordinates from Molecule block: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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endif
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if (.not. fdf_block('determinants', bfdf)) then
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if ( fdf_load_defined('determinants') ) then
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! External file reading
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write(6,'(A)') " Determinants Block"
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write(6,*) '------------------------------------------------------'
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write(6,*) 'Reading the determinants block from an external file '
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open (unit=11,file=file_determinants, iostat=iostat, action='read' )
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if (iostat .ne. 0) stop "Problem in opening the determinant file"
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read(11,*) temp1, temp2, nelectrons, temp3, nalpha
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read(11,*) temp1, ndeterminants, iwctype
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if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
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read(11,*) (det_coeff(i), i=1,ndeterminants)
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! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
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nbeta = nelectrons - nalpha
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write(*,*) "total number of electrons ", nelectrons
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write(*,*) " number of alpha electrons ", nalpha
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write(*,*) " number of beta electrons ", nbeta
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write(6,'(A)')
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write(*,*) "Determinant Coefficients"
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write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
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write(*,fmt) (det_coeff(i), i=1,ndeterminants)
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! allocate the orbital mapping array
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if (.not. allocated(iworbd)) allocate(iworbd(nelectrons, ndeterminants))
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do i = 1, ndeterminants
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read(11,*) (iworbd(j,i), j=1,nelectrons)
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enddo
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write(6,'(A)')
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write(*,*) "Spin-alpha and Spin-beta determinants"
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write(fmt,*) '(', nelectrons, '(i4,1x))'
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do i = 1, ndeterminants
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! write(*,'(<nelectrons>(i4, 1x))') (iworbd(j,i), j=1,nelectrons) ! For Intel Fortran
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write(*,fmt) (iworbd(j,i), j=1,nelectrons)
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enddo
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read(11,*) temp1
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if (temp1 == "end" ) write(*,*) "Determinant File read successfully "
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close(11)
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endif ! condition if load determinant is present
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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endif ! condition determinant block not present
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call fdf_shutdown()
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!----------------------------------------------------------------------------END
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END PROGRAM interface
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