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@ -14,4 +14,4 @@ test_m_config
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*.a
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example_1
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example_2
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a.out
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@ -1,6 +1,5 @@
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#!/bin/bash
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FC=ifort
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echo $FC
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$FC -c m_periodic_table.F90 m_keywords.F90
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$FC interface.F90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a
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@ -1,27 +1 @@
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ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
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## file ends here
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# global vmc/dmc settings
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# &general unit Hartrees mass 0.5 nforce 1
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# &general seed 1837465927472523
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# &general ipr -1
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#&dmc idmc 2
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#&dmc nfprod 100
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#&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
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#&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
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#&vmc imetro 6
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#&vmc deltar 5. deltat 1.
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#&vmc delta 1. fbias 1.
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#&pseudo nloc 4 nquad 6
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nspin1 = 1
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@ -30,15 +30,15 @@ PROGRAM iochamp
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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, T20, F14.8)'
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character(len=20) :: int_format = '(A, T20, I8)'
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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, nexcitation, iostat
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integer, allocatable :: det_alpha(:), det_beta(:)
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real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
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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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!------------------------------------------------------------------------- BEGIN
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@ -49,90 +49,117 @@ PROGRAM iochamp
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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,'(A)') 'Title of the calculation :: ', 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,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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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,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,*) ' optimize_wavefunction = ', optimize_wave
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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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ncore = fdf_integer('ncore', 0)
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write(6,fmt=int_format) 'NCore =', ncore
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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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! 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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! 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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! 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.fdf ', nspin1
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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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! 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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! 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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! 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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! 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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! 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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! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4)
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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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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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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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endif
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@ -158,17 +185,17 @@ PROGRAM iochamp
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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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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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 external file coordinates block '
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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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@ -189,66 +216,15 @@ PROGRAM iochamp
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endif
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enddo
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write(6,*) 'Coordinates from single line Molecule block: '
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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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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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! Molecule coordinate block begins here for demonstration
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if (fdf_block('Coordinates', bfdf)) then
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ia = 1
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do while(fdf_bline(bfdf, pline))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_bvalues(pline, i)
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enddo
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ia = ia + 1
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enddo
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write(6,*) 'Coordinates from explicit data block:'
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do j = 1, ia
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write(6,'(A, 4x, 3F10.6)') symbol(j), (xa(i,j),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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write(6,*) '------------------------------------------------------'
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! Determinants as a block. read directly from the input file
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! under construction
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if (fdf_block('determinants', bfdf)) then
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ia = 1
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do while(fdf_bline(bfdf, pline))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_bvalues(pline, i)
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enddo
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ia = ia + 1
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enddo
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na = ia - 1
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endif
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! if (fdf_block('Coordinates', bfdf)) then
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! write(6,*) 'Coordinates:'
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! do ia = 1, na
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! write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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! enddo
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! endif
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write(6,*) '------------------------------------------------------'
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@ -277,6 +253,8 @@ PROGRAM iochamp
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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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@ -287,9 +265,12 @@ PROGRAM iochamp
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read(11,*) (iworbd(j,i), j=1,nelectrons)
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enddo
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write(fmt,*) '(i4,1x)'
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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)
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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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@ -297,12 +278,10 @@ PROGRAM iochamp
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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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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call fdf_shutdown()
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@ -118,10 +118,8 @@ MODULE keywords
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public :: cutjas, cutoff_jastrow ! cutoff for Jastrow4,5,6 if cutjas=6,7
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public :: itau_eff, itau_effective
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public :: optimize_wavefunction
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public :: optimize_wave
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public :: optimize_ci
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public :: optimize_jastrow
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public :: optimize_orbitals
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public :: ncore
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public :: nextorb
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@ -317,10 +315,8 @@ MODULE keywords
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real(dp), pointer :: itau_effective => itau_eff
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logical :: optimize_wavefunction
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logical :: optimize_wave
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logical :: optimize_ci
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logical :: optimize_jastrow
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logical :: optimize_orbitals
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logical :: multiple_adiag
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integer :: ncore
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@ -4,4 +4,5 @@ Methane
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C 0.0000 0.0000 0.0000
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H 0.2051 0.8240 -0.6786
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H 0.3345 -0.9314 -0.4496
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H -1.0685 -0.0537 0.1921
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H -1.0685 -0.0537 0.1921
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@ -1,13 +1,14 @@
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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title This is a sample input file.
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pool ./pool
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basis BFD-T-normf0.bas
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determinants determinant.det
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optimize_wavefunction T
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ncore 0
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basis cc-pVTZ.bas
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molecule methane.xyz
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determinants sample.det
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optimize_wave T
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nextorb 280
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sr_eps 0.1000000000E-02
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Debug T # default value
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sr_tau 0.2500000000E-01
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nspin1 1 # default value
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nspin1 1
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energy_tol 0.1000000000E-04
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opt_method sr_n
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multiple_adiag F
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@ -18,10 +19,10 @@ etrial -408.1744362 eV
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%block molecule
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5
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Methane
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C 0.0000 0.0000 0.0000
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H 0.5288 0.1610 0.9359
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H 0.2051 0.8240 -0.6786
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H 0.3345 -0.9314 -0.4496
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H -1.0685 -0.0537 0.1921
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H 0.5288 0.1610 0.9359
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C 0.0000 0.0000 0.0000
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H 0.2051 0.8240 -0.6786
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H 0.3345 -0.9314 -0.4496
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H -1.0685 -0.0537 0.1921
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%endblock molecule
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#:defined? determinants T
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