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cleanup
This commit is contained in:
Ravindra Shinde
parent
a147bbeff9
commit
31dd42e876
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parser/a.out
BIN
parser/a.out
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@ -12,24 +12,16 @@ PROGRAM iochamp
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!
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implicit none
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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logical :: doit, debug
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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=72) :: fname, filename, fmt
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character(len=72) :: molecule_name, key, comment
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character(2) :: symbol(maxa)
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character(len=20) :: chunks(10), subblock(10)
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character(len=30) :: keyword(5)
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integer(sp) :: i, j, ia, na, number_of_atoms
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integer(sp) :: isa(maxa)
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real(dp) :: coeff(maxa)
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real(sp) :: wmix
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real(dp) :: phonon_energy
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real(dp) :: xa(3, maxa)
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real(dp) :: listr(maxa)
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type(block_fdf) :: bfdf, bfdf2
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type(parsed_line), pointer :: pline, pline2
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real(dp) :: float_value
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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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@ -37,9 +29,8 @@ PROGRAM iochamp
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! for determinants sections
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integer :: nelectrons, nexcitation, iostat
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integer, allocatable :: det_alpha(:), det_beta(:)
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real(kind=8), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3, temp4, temp5
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character(len=20) :: temp1, temp2, temp3
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!------------------------------------------------------------------------- BEGIN
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! Initialize
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@ -58,6 +49,8 @@ PROGRAM iochamp
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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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@ -75,22 +68,22 @@ PROGRAM iochamp
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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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! 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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! 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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! 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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@ -107,7 +100,7 @@ PROGRAM iochamp
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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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! 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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@ -115,7 +108,7 @@ PROGRAM iochamp
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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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! Pretty printing of above-mentioned keywords
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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@ -144,25 +137,6 @@ PROGRAM iochamp
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! To Search a keyword inside a %block
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if (fdf_block('general', bfdf)) then
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write(*,*) "Inside general block"
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i = 1
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do while(fdf_bline(bfdf, pline))
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doit = fdf_bsearch(pline, "pool")
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write(*,*) "pool found", doit
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i = i + 1
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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('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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@ -173,6 +147,7 @@ PROGRAM iochamp
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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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@ -206,6 +181,7 @@ PROGRAM iochamp
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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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@ -1,5 +1,3 @@
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%module general
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title "This is a sample input file."
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pool ./pool
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