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commiting output files also
This commit is contained in:
Ravindra Shinde
parent
21d0f0459c
commit
86c224105b
@ -4,6 +4,7 @@
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PROGRAM iochamp
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PROGRAM iochamp
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USE fdf
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USE fdf
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USE prec
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USE prec
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USE parse
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implicit none
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implicit none
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!--------------------------------------------------------------- Local Variables
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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integer, parameter :: maxa = 100
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@ -13,8 +14,8 @@ PROGRAM iochamp
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character(len=72) :: molecule_name, key, comment
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character(len=72) :: molecule_name, key, comment
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character(2) :: symbol(maxa)
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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=20) :: chunks(10), subblock(10)
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character(len=30) :: keyword(5), argument(5)
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character(len=30) :: keyword(5)
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integer(sp) :: i, j, ia, na, external_entry, number_of_atoms
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integer(sp) :: i, j, ia, na, external_entry, number_of_atoms, ind
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integer(sp) :: isa(maxa)
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integer(sp) :: isa(maxa)
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real(dp) :: coeff(maxa)
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real(dp) :: coeff(maxa)
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real(sp) :: wmix
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real(sp) :: wmix
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@ -24,7 +25,7 @@ PROGRAM iochamp
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type(block_fdf) :: bfdf, bfdf2
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type(block_fdf) :: bfdf, bfdf2
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type(parsed_line), pointer :: pline, pline2
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type(parsed_line), pointer :: pline, pline2
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!type(fdf_file) :: fdffile
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!type(fdf_file) :: fdffile
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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter, linecount
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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter, linecount, argument(5)
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real(dp) :: energy_tol, float_value
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real(dp) :: energy_tol, float_value
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real(dp) :: sr_tau, sr_eps, sr_adiag
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real(dp) :: sr_tau, sr_eps, sr_adiag
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character(len=20) :: real_format = '(A, T20, F14.5)'
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character(len=20) :: real_format = '(A, T20, F14.5)'
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@ -42,7 +43,7 @@ PROGRAM iochamp
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fname = fdf_string('title', 'Default title')
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fname = fdf_string('title', 'Default title')
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write(6,'(A)') 'title of the calculation :: ', fname
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write(6,'(A)') 'title of the calculation :: ', fname
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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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nextorb = fdf_integer('nextorb', 0)
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write(6,fmt=int_format) 'Next Orb =', nextorb
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write(6,fmt=int_format) 'Next Orb =', nextorb
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@ -66,7 +67,15 @@ PROGRAM iochamp
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energy_tol = fdf_get('energy_tol', 0.00001d0)
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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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write(6,fmt=real_format) 'energy_tol:', energy_tol
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! logical :: true, .true., yes, T, and TRUE are equivalent
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nopt_iter = fdf_integer('a', 0)
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write(6,fmt=int_format) 'a =', nopt_iter
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nopt_iter = fdf_integer('b', 0)
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write(6,fmt=int_format) 'b =', nopt_iter
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! logical :: true, .true., yes, T, and TRUE are equivalent
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debug = fdf_boolean('Debug', .TRUE.)
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debug = fdf_boolean('Debug', .TRUE.)
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write(6,'(A, L2)') 'Debug:', debug
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write(6,'(A, L2)') 'Debug:', debug
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@ -92,22 +101,19 @@ PROGRAM iochamp
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write(6,*) '------------------------------------------------------'
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write(6,*) '------------------------------------------------------'
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! block containing other key-value pairs :: A temporary workaround
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! block containing logical key-value pairs
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if (fdf_block('optimization_flags', bfdf)) then
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doit = fdf_boolean("optimize_wavefunction", .True.)
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write(*,*) "inside optimization_flags block"
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write(6,*) ' optimize_wavefunction = ', doit
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linecount = fdf_block_linecount("optimization_flags")
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i = 1
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doit = fdf_boolean('optimize_ci', .True.)
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do while(fdf_bline(bfdf, pline))
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write(6,*) ' optimize_ci = ', doit
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! write(*,*) "some debug info pline" , pline%ntokens, pline%line
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keyword(i) = fdf_bnames(pline, 1)
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doit = fdf_boolean('optimize_jastrow', .True.)
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argument(i) = fdf_bnames(pline, 2)
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write(6,*) ' optimize_jastrow = ', doit
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i = i + 1
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enddo
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doit = fdf_boolean('optimize_orbitals', .True.)
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endif
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write(6,*) ' optimize_orbitals = ', doit
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do i = 1, linecount
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write(6,'(*(A,4X,A))') keyword(i), argument(i)
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enddo
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write(6,'(A)')
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write(6,'(A)')
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@ -131,26 +137,6 @@ PROGRAM iochamp
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write(6,*) '------------------------------------------------------'
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write(6,*) '------------------------------------------------------'
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! This block currently fails as it is not possible to parse within the scope of a block
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doit = fdf_get("optimize_wavefunction", .false.)
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write(6,*) 'outside optimize_wavefunction', doit
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doit = fdf_get('opt.optimize_ci', .false.)
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write(6,*) 'outside optimize_ci', doit
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doit = fdf_get('opt.optimize_jastrow', .false.)
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write(6,*) 'outside optimize_jastrow:', doit
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doit = fdf_get('opt.optimize_orbitals', .false.)
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write(6,*) 'outside optimize_orbitals:', doit
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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if (fdf_block('molecule', bfdf)) then
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if (fdf_block('molecule', bfdf)) then
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@ -1,22 +1,24 @@
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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nextorb 280
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nblk_max 200
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nopt_iter 2
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sr_tau 1.023
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sr_tau 1.023
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sr_eps 0.001
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sr_eps 0.001
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sr_adiag 0.05
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sr_adiag 0.05
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energy_tol 0.004
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energy_tol 0.004
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a = 20
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b = 30
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%block optimization_flags
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optimize_wavefunction no
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optimize_wavefunction no
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optimize_ci no
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optimize_ci No
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optimize_jastrow yes
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optimize_jastrow yes
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optimize_orbitals false
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optimize_orbitals False
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%endblock
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nextorb 280
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nblk_max 200
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nopt_iter 20
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@ -58,7 +60,7 @@ energy_tol 0.004
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%block inline_xyz
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%block inline_xyz
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3
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3
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sample comment
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O 4.013 0.831 -9.083
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O 4.013 0.831 -9.083
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H 4.941 0.844 -8.837
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H 4.941 0.844 -8.837
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H 3.750 -0.068 -9.293
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H 3.750 -0.068 -9.293
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94
src/test-champ.out
Normal file
94
src/test-champ.out
Normal file
@ -0,0 +1,94 @@
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#:block? new-style F
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#:defined? new-style F
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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nextorb 280
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nblk_max 200
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nopt_iter 20
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sr_tau 1.023000000
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sr_eps 0.1000000000E-02
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sr_adiag 0.5000000000E-01
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energy_tol 0.4000000000E-02
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a 20
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b 30
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Debug T # default value
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max_iteration 2147483647
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float_value 0.3140000000E+11
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Energy_Cutoff 36.74899422 Ry
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# above item originally: Energy_Cutoff 500.0000000 eV
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phonon-energy 0.4264063563E-01 eV
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# above item originally: phonon-energy 344.0000000 cm**-1
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optimize_wavefunction F
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optimize_ci F
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optimize_jastrow T
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optimize_orbitals F
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%block general
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pool_directory pool
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pseudopotential BFD
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basis BFD-T-normf0
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%endblock general
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%block molecule
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24
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molecule 1,3,7-Trimethylpurine-2,6-dione
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N 1.5808 0.7027 -0.2279
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C 1.7062 -0.7374 -0.2126
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N 0.5340 -1.5671 -0.3503
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C 0.3231 1.3600 0.0274
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C -0.8123 0.4553 0.0817
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C -0.6967 -0.9322 -0.0662
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N -2.1886 0.6990 0.2783
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C -2.8512 -0.5205 0.2532
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N -1.9537 -1.5188 0.0426
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C 0.6568 -3.0274 -0.1675
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O 2.8136 -1.2558 -0.1693
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O 0.2849 2.5744 0.1591
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C -2.8096 2.0031 0.5032
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C 2.8301 1.5004 -0.1968
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H -3.9271 -0.6787 0.3762
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H 1.4823 -3.4046 -0.7865
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H -0.2708 -3.5204 -0.4868
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H 0.8567 -3.2990 0.8788
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H -2.4123 2.7478 -0.2017
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H -2.6042 2.3621 1.5221
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H -3.8973 1.9344 0.3695
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H 3.5959 1.0333 -0.8314
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H 3.2249 1.5791 0.8255
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H 2.6431 2.5130 -0.5793
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%endblock molecule
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%block Coordinates
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C 0.00000 1.40272 0 # can have comments in between or after the data
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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C -1.21479 -0.70136 0
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H -2.15666 -1.24515 0
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C 0.00000 -1.40272 0
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H 0.00000 -2.49029 0
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C 1.21479 -0.70136 0
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock Coordinates
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%block inline_xyz
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3
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sample comment
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O 4.013 0.831 -9.083
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H 4.941 0.844 -8.837
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H 3.750 -0.068 -9.293
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%endblock inline_xyz
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%block inline_xyz2
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6
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C 3.402 0.773 -9.252
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C 4.697 0.791 -8.909
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H 2.933 -0.150 -9.521
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H 2.837 1.682 -9.258
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H 5.262 -0.118 -8.904
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H 5.167 1.714 -8.641
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%endblock inline_xyz2
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%block ListBlock
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list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ]
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%endblock ListBlock
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#:lreal? list_floats T
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#:list? list_floats T
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#:linteger? list_floats F
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list_floats 17
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list_floats 17
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