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molecule now has 4 different representations
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@ -197,6 +197,39 @@ PROGRAM iochamp
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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 moleculle 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) error stop "Problem in operning 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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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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endif
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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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if (fdf_block('molecule', bfdf)) then
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if (fdf_block('molecule', bfdf)) then
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! External file reading
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! External file reading
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write(6,*) 'beginning of external file coordinates block '
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write(6,*) 'beginning of external file coordinates block '
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@ -4,35 +4,37 @@ pool ./pool
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pseudopot BFD
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pseudopot BFD
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basis BFD-T-normf0
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basis BFD-T-normf0
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%include global.fdf
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%include global.inp
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%block molecule < caffeine.xyz
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%block molecule < caffeine.xyz
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load molecule caffeine.xyz
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load molecule caffeine.xyz
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load basis BFD-T-normf0.bas
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load basis BFD-T-normf0.bas
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load determinants "TZ_1M_500.det"
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load determinants TZ_1M_500.det
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%module optimization
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optimize_wavefunction 1
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optimize_ci false
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optimize_jastrow yes
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optimize_orbitals true
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optimize_wavefunction 1
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sr_tau 0.025
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optimize_ci = false
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sr_eps 0.001
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optimize_jastrow yes
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sr_adiag 0.01
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optimize_orbitals true
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energy_tol 1.0E-5
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sr_tau 0.025
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ncore 0 no_active 0
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sr_eps 0.001
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nextorb 280 ; nblk_max 200
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sr_adiag 0.01
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nopt_iter 2
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energy_tol 1.0E-5
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opt_method sr_n
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multiple_adiag no
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%end module
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ncore 0 no_active 0
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%module DMC
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nextorb 280 ; nblk_max 200
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tau = 0.04
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nopt_iter 2
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etrial = -15 Ha
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%end module
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opt_method sr_n
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multiple_adiag no
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tau = 0.04
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etrial = -15 Ha
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@ -30,6 +30,7 @@ ifock 1 # default value
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tau 0.3999999911E-01
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tau 0.3999999911E-01
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etrial -408.1744362 eV
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etrial -408.1744362 eV
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# above item originally: etrial -15.00000000 Ha
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# above item originally: etrial -15.00000000 Ha
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%block molecule
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%block molecule
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%block molecule
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24
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24
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molecule 1,3,7-Trimethylpurine-2,6-dione
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molecule 1,3,7-Trimethylpurine-2,6-dione
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