diff --git a/src/global.fdf b/src/global.fdf index 6237bc4..b0a2b8e 100644 --- a/src/global.fdf +++ b/src/global.fdf @@ -1,18 +1,27 @@ + + +ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0 + + + + + + +## file ends here + # global vmc/dmc settings -&general unit Hartrees mass 0.5 nforce 1 -&general seed 1837465927472523 -&general ipr -1 +# &general unit Hartrees mass 0.5 nforce 1 +# &general seed 1837465927472523 +# &general ipr -1 -&dmc idmc 2 -&dmc nfprod 100 -&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1 -&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0 +#&dmc idmc 2 +#&dmc nfprod 100 +#&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1 +#&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0 -&vmc imetro 6 -&vmc deltar 5. deltat 1. -&vmc delta 1. fbias 1. +#&vmc imetro 6 +#&vmc deltar 5. deltat 1. +#&vmc delta 1. fbias 1. -&pseudo nloc 4 nquad 6 - -&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0 +#&pseudo nloc 4 nquad 6 diff --git a/src/iochamp.f90 b/src/iochamp.f90 index 8f97cd5..8c4d9ff 100644 --- a/src/iochamp.f90 +++ b/src/iochamp.f90 @@ -31,10 +31,9 @@ PROGRAM iochamp type(block_fdf) :: bfdf, bfdf2 type(parsed_line), pointer :: pline, pline2 !type(fdf_file) :: fdffile - integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter, linecount, argument(5) - real(dp) :: energy_tol, float_value - real(dp) :: sr_tau, sr_eps, sr_adiag - character(len=20) :: real_format = '(A, T20, F14.5)' + integer :: max_iteration, max_iter, linecount, argument(5) + real(dp) :: float_value + character(len=20) :: real_format = '(A, T20, F14.8)' character(len=20) :: int_format = '(A, T20, I8)' ! for determinants sections @@ -73,13 +72,35 @@ PROGRAM iochamp write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv +! &optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1 + optimize_wavefunction = fdf_boolean("optimize_wavefunction", .false.) + write(6,*) ' optimize_wavefunction = ', optimize_wavefunction + optimize_ci = fdf_boolean('optimize_ci', .false.) + write(6,*) ' optimize_ci = ', optimize_ci + + optimize_jastrow = fdf_boolean('optimize_jastrow', .false.) + write(6,*) ' optimize_jastrow = ', optimize_jastrow + + optimize_orbitals = fdf_boolean('optimize_orbitals', .false.) + write(6,*) ' optimize_orbitals = ', optimize_orbitals + + write(6,'(A)') + write(6,*) '------------------------------------------------------' !Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present + ! &optwf ncore 0 nextorb 280 no_active 0 + ! &optwf nblk_max 200 nopt_iter 2 + ncore = fdf_integer('ncore', 0) + write(6,fmt=int_format) 'NCore =', ncore + nextorb = fdf_integer('nextorb', 0) write(6,fmt=int_format) 'Next Orb =', nextorb + no_active = fdf_integer('no_active', 0) + write(6,fmt=int_format) 'no_active =', no_active + nblk_max = fdf_integer('nblk_max', 0) write(6,fmt=int_format) 'nblk max =', nblk_max @@ -88,6 +109,10 @@ PROGRAM iochamp ! floats (keyword, default_value) variable is assigned default_value when keyword is not present + + ! &optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01 + ! &optwf isample_cmat 0 energy_tol 0.0 + sr_tau = fdf_get('sr_tau', 0.025d0) write(6,fmt=real_format) 'sr_tau:', sr_tau @@ -100,11 +125,15 @@ PROGRAM iochamp energy_tol = fdf_get('energy_tol', 0.00001d0) write(6,fmt=real_format) 'energy_tol:', energy_tol - nopt_iter = fdf_integer('a', 0) - write(6,fmt=int_format) 'a =', nopt_iter + ! &optwf method sr_n multiple_adiag 0 + + opt_method = fdf_get('opt_method', "sr_n") + write(6,*) 'Optimization method ', opt_method + + multiple_adiag = fdf_get('multiple_adiag', .false.) + write(6,*) 'multiple_adiag:', multiple_adiag + - nopt_iter = fdf_integer('b', 0) - write(6,fmt=int_format) 'b =', nopt_iter @@ -113,44 +142,34 @@ PROGRAM iochamp write(6,'(A, L2)') 'Debug:', debug -! mixed types in one line (for example, reading a number with units) - - max_iter = fdf_integer('max_iteration', 100) - write(6,*) 'Examples: maximum_iter =', max_iter - float_value = fdf_get('float_value', 0.00001d0) - write(6,*) 'float_value :: ', float_value +! ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0 + analytic_laplacian = fdf_get('ianalyt_lap', 1) + write(6,*) 'analytic laplacian from global.fdf pointer explained ', ianalyt_lap + + nspin1 = fdf_get('nspin1', 1) + write(6,*) 'nspin1 from global.fdf ', nspin1 + + nspin2 = fdf_get('nspin2', 1) + write(6,*) 'nspin2 from global.fdf ', nspin2 + + ifock = fdf_get('ifock', 1) + write(6,*) 'ifock from global.fdf ', ifock - cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry') - write(6,fmt=real_format) 'Energy CutOff in Rydberg :: ', cutoff + ! mixed types in one line (for example, reading a number with units) + tau = fdf_get('tau', 0.05) + write(6,fmt=real_format) 'DMC tau = ', tau - phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV') - write(6,fmt=real_format) 'Phonon Energy in eV :: ', phonon_energy + etrial = fdf_physical('etrial', -20.d0, 'eV') + write(6,fmt=real_format) 'Energy CutOff in eV :: ', energy_trial write(6,'(A)') write(6,*) '------------------------------------------------------' - ! block containing logical key-value pairs - doit = fdf_boolean("optimize_wavefunction", .True.) - write(6,*) ' optimize_wavefunction = ', doit - - doit = fdf_get('optimize_ci', .True.) - write(6,*) ' optimize_ci = ', doit - - doit = fdf_get('optimize_jastrow', .True.) - write(6,*) ' optimize_jastrow = ', doit - - doit = fdf_get('optimize_orbitals', .True.) - write(6,*) ' optimize_orbitals = ', doit - - - - write(6,'(A)') - write(6,*) '------------------------------------------------------' ! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4) @@ -219,17 +238,16 @@ PROGRAM iochamp ia = ia + 1 enddo na = ia - 1 + endif - write(6,*) 'Coordinates:' - do ia = 1, na - write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3) - enddo + if (fdf_block('Coordinates', bfdf)) then + write(6,*) 'Coordinates:' + do ia = 1, na + write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + enddo + endif -! Molecule coordinate block ends here - write(6,*) '------------------------------------------------------' - - write(6,'(A)') write(6,*) '------------------------------------------------------' @@ -268,72 +286,72 @@ PROGRAM iochamp - if (fdf_block('inline_xyz2', bfdf)) then - ! Forward reading - write(6,*) 'Reading an inline_xyz2 block ' - ia = 1 + ! if (fdf_block('inline_xyz2', bfdf)) then + ! ! Forward reading + ! write(6,*) 'Reading an inline_xyz2 block ' + ! ia = 1 - do while(fdf_bline(bfdf, pline)) + ! do while(fdf_bline(bfdf, pline)) - if (pline%ntokens == 1) then - number_of_atoms = fdf_bintegers(pline, 1) - write(*,*) "Number of atoms", number_of_atoms - endif - na = number_of_atoms + ! if (pline%ntokens == 1) then + ! number_of_atoms = fdf_bintegers(pline, 1) + ! write(*,*) "Number of atoms", number_of_atoms + ! endif + ! na = number_of_atoms - if (pline%ntokens == 4) then - symbol(ia) = fdf_bnames(pline, 1) - do i= 1, 3 - xa(i,ia) = fdf_bvalues(pline, i) - enddo - ia = ia + 1 - endif - enddo + ! if (pline%ntokens == 4) then + ! symbol(ia) = fdf_bnames(pline, 1) + ! do i= 1, 3 + ! xa(i,ia) = fdf_bvalues(pline, i) + ! enddo + ! ia = ia + 1 + ! endif + ! enddo - write(6,*) 'Inline XYZ2 Coordinates block:' - do ia= 1, na - write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) - enddo - endif + ! write(6,*) 'Inline XYZ2 Coordinates block:' + ! do ia= 1, na + ! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + ! enddo + ! endif - write(6,'(A)') + ! write(6,'(A)') - write(6,*) '------------------------------------------------------' + ! write(6,*) '------------------------------------------------------' - if (fdf_block('molecule2', bfdf)) then - ! External file reading - write(6,*) 'beginning of external file coordinates block ' - ia = 1 - ! write(*,*) "linecount", fdf_block_linecount("molecule") + ! if (fdf_block('molecule2', bfdf)) then + ! ! External file reading + ! write(6,*) 'beginning of external file coordinates block ' + ! ia = 1 + ! ! write(*,*) "linecount", fdf_block_linecount("molecule") - do while((fdf_bline(bfdf, pline))) + ! do while((fdf_bline(bfdf, pline))) - if (pline%ntokens == 1) then - number_of_atoms = fdf_bintegers(pline, 1) - write(*,*) "number of atoms", number_of_atoms - endif - na = number_of_atoms + ! if (pline%ntokens == 1) then + ! number_of_atoms = fdf_bintegers(pline, 1) + ! write(*,*) "number of atoms", number_of_atoms + ! endif + ! na = number_of_atoms - if (pline%ntokens == 4) then - symbol(ia) = fdf_bnames(pline, 1) - do i= 1, 3 - xa(i,ia) = fdf_bvalues(pline, i) - enddo - ia = ia + 1 - endif - enddo - endif - write(6,*) 'Coordinates from Molecule2 block: External file' - do ia= 1, na - write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) - enddo + ! if (pline%ntokens == 4) then + ! symbol(ia) = fdf_bnames(pline, 1) + ! do i= 1, 3 + ! xa(i,ia) = fdf_bvalues(pline, i) + ! enddo + ! ia = ia + 1 + ! endif + ! enddo + ! endif + ! write(6,*) 'Coordinates from Molecule2 block: External file' + ! do ia= 1, na + ! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + ! enddo - write(6,'(A)') + ! write(6,'(A)') - write(6,*) '------------------------------------------------------' + ! write(6,*) '------------------------------------------------------' @@ -341,41 +359,41 @@ PROGRAM iochamp - if ( fdf_block('ListBlock',bfdf) ) then - i = 0 - do while ( fdf_bline(bfdf,pline) ) - i = i + 1 - na = fdf_bnlists(pline) - write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists' - do ia = 1 , na - j = -1 + ! if ( fdf_block('ListBlock',bfdf) ) then + ! i = 0 + ! do while ( fdf_bline(bfdf,pline) ) + ! i = i + 1 + ! na = fdf_bnlists(pline) + ! write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists' + ! do ia = 1 , na + ! j = -1 - call fdf_bilists(pline,ia,j,isa) - write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries' - call fdf_bilists(pline,ia,j,isa) - write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j) + ! call fdf_bilists(pline,ia,j,isa) + ! write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries' + ! call fdf_bilists(pline,ia,j,isa) + ! write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j) - end do - end do - end if + ! end do + ! end do + ! end if - if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') & - .and. (.not. fdf_islinteger('list_floats')) ) then - na = -1 - call fdf_list('list_floats',na,listr) - write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries' - if ( na < 2 ) stop 1 - call fdf_list('list_floats',na,listr) - write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na) - else - write(*,*)'list_floats was not recognized' - stop 1 - end if + ! if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') & + ! .and. (.not. fdf_islinteger('list_floats')) ) then + ! na = -1 + ! call fdf_list('list_floats',na,listr) + ! write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries' + ! if ( na < 2 ) stop 1 + ! call fdf_list('list_floats',na,listr) + ! write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na) + ! else + ! write(*,*)'list_floats was not recognized' + ! stop 1 + ! end if - write(6,'(A)') + ! write(6,'(A)') - write(6,*) '------------------------------------------------------' + ! write(6,*) '------------------------------------------------------' write(6,'(A)') " Determinants Block" @@ -384,7 +402,7 @@ PROGRAM iochamp if (fdf_block('determinants', bfdf)) then ! External file reading - write(6,*) 'beginning of external file determinant block ' + write(6,*) 'Beginning of external file determinant block ' ia = 1 ! call io_status() @@ -437,13 +455,6 @@ PROGRAM iochamp ! enddo endif - ! write(6,*) 'Coordinates from Molecule block: External file' - ! do ia= 1, na - ! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) - ! enddo - - - write(6,'(A)') write(6,*) '------------------------------------------------------' diff --git a/src/keywords_m.F90 b/src/keywords_m.F90 index d76fc6b..05c18ab 100644 --- a/src/keywords_m.F90 +++ b/src/keywords_m.F90 @@ -95,7 +95,7 @@ MODULE keywords public :: iworbd ! which orbitals enter in which determinants public :: ianalyt_lap, analytic_laplacian ! analytic laplacian or not - + public :: nspin1, ifock public :: nspin2 ! 1,2,3,-1,-2 -> nspin2b=abs(nspin2) ! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms ! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4) @@ -117,7 +117,25 @@ MODULE keywords public :: cutjas, cutoff_jastrow ! cutoff for Jastrow4,5,6 if cutjas=6,7 public :: itau_eff, itau_effective -! Following not yet added + public :: optimize_wavefunction + public :: optimize_ci + public :: optimize_jastrow + public :: optimize_orbitals + + public :: ncore + public :: nextorb + public :: nopt_iter + public :: no_active + public :: nblk_max + + public :: sr_tau + public :: sr_eps + public :: sr_adiag + public :: energy_tol + public :: opt_method + public :: multiple_adiag + + ! Following not yet added ! rlobx(y) Lobachevsky parameters for Fock expansion ! ipq,iacc_rej,icross,icuspg,idiv_v @@ -255,7 +273,7 @@ MODULE keywords integer, target :: ianalyt_lap integer, pointer :: analytic_laplacian => ianalyt_lap - integer :: nspin2 + integer :: nspin1, nspin2 , ifock integer, target :: nord integer, pointer :: order_poly => nord @@ -286,4 +304,24 @@ MODULE keywords real(dp), target :: itau_eff real(dp), pointer :: itau_effective => itau_eff + + logical :: optimize_wavefunction + logical :: optimize_ci + logical :: optimize_jastrow + logical :: optimize_orbitals + logical :: multiple_adiag + + integer :: ncore + integer :: nextorb + integer :: nopt_iter + integer :: no_active + integer :: nblk_max + + real(dp) :: sr_tau + real(dp) :: sr_eps + real(dp) :: sr_adiag + real(dp) :: energy_tol + + character(len=20) :: opt_method + end module \ No newline at end of file diff --git a/src/test-champ.inp b/src/test-champ.inp index 1168242..987f46c 100644 --- a/src/test-champ.inp +++ b/src/test-champ.inp @@ -6,105 +6,29 @@ basis BFD-T-normf0 # %include global.fdf - -sr_tau 1.023 -sr_eps 0.001 -sr_adiag 0.05 -energy_tol 0.004 - -a = 20 -b = 30 - - -optimize_wavefunction 1 -optimize_ci 0 -optimize_jastrow yes -optimize_orbitals false - - -nextorb 280 -nblk_max 200 -nopt_iter 20 - - - - -# The sub blocks currently does not parse. - -%block general - pool_directory pool - pseudopotential BFD - basis BFD-T-normf0 -%endblock - - -# Initial spaces, in-between tabs do not matter - max_iteration 2147483647 # Max allowed int - Energy_Cutoff 500.0 eV - float_value 3.14e10 - filename 'sample read input.txt' - phonon-energy 344 cm**-1 - - -# An alternative way to provide coordinates - -%block Coordinates - C 0.00000 1.40272 0 # can have comments in between or after the data - H 0.00000 2.49029 0 - C -1.21479 0.70136 0 - H -2.15666 1.24515 0 - C -1.21479 -0.70136 0 - H -2.15666 -1.24515 0 - C 0.00000 -1.40272 0 - H 0.00000 -2.49029 0 - C 1.21479 -0.70136 0 - H 2.15666 -1.24515 0 - C 1.21479 0.70136 0 - H 2.15666 1.24515 0 -%endblock - - - -%block inline_xyz -3 -sample comment -O 4.013 0.831 -9.083 -H 4.941 0.844 -8.837 -H 3.750 -0.068 -9.293 -%endblock inline_xyz - - - -### Read molecule's geometry directly from the xyz file (filename should be given as is.) - -%block molecule < caffeine.xyz - - - -### Two blocks with the same name not supported. Ignored without warning - -%block molecule2 < benzene.xyz %dump - - - -## To include another file having fdf syntax - -%include temp.fdf - - - -## Lists - -%block ListBlock - list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ] -%endblock ListBlock - - -list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060] - - -### Read determinants directly from the .det file - -#%block determinants < TZ_1M_500.det # sample.det - +%block molecule < caffeine.xyz %block determinants < sample.det + +optimize_wavefunction 1 +optimize_ci = false +optimize_jastrow yes +optimize_orbitals true + + +sr_tau 0.025 +sr_eps 0.001 +sr_adiag 0.01 +energy_tol 1.0E-5 + + +ncore 0 no_active 0 +nextorb 280 ; nblk_max 200 +nopt_iter 2 + +opt_method sr_n +multiple_adiag no + + +tau = 0.04 +etrial = -15 Ha + diff --git a/src/test-champ.inp.backup b/src/test-champ.inp.backup new file mode 100644 index 0000000..1e1a246 --- /dev/null +++ b/src/test-champ.inp.backup @@ -0,0 +1,97 @@ +title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" + +pool ./pool +pseudopot BFD +basis BFD-T-normf0 + +# %include global.fdf + +%block molecule < caffeine.xyz + + +optimize_wavefunction 1 +optimize_ci = false +optimize_jastrow yes +optimize_orbitals true + + +sr_tau 0.025 +sr_eps 0.001 +sr_adiag 0.01 +energy_tol 1.0E-5 + + +ncore 0 no_active 0 +nextorb 280 ; nblk_max 200 +nopt_iter 2 + +opt_method sr_n +multiple_adiag no + + + +# Initial spaces, in-between tabs do not matter + max_iteration 2147483647 # Max allowed int + Energy_Cutoff 500.0 eV + float_value 3.14e10 + filename 'sample read input.txt' + + + +# An alternative way to provide coordinates + +%block Coordinates + C 0.00000 1.40272 0 # can have comments in between or after the data + H 0.00000 2.49029 0 + C -1.21479 0.70136 0 + H -2.15666 1.24515 0 + C -1.21479 -0.70136 0 + H -2.15666 -1.24515 0 + C 0.00000 -1.40272 0 + H 0.00000 -2.49029 0 + C 1.21479 -0.70136 0 + H 2.15666 -1.24515 0 + C 1.21479 0.70136 0 + H 2.15666 1.24515 0 +%endblock + +%block inline_xyz +3 +sample comment +O 4.013 0.831 -9.083 +H 4.941 0.844 -8.837 +H 3.750 -0.068 -9.293 +%endblock inline_xyz + + + + + + +### Two blocks with the same name not supported. Ignored without warning + +%block molecule2 < benzene.xyz %dump + + + +## To include another file having fdf syntax + +%include temp.fdf + + + +## Lists + +%block ListBlock + list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ] +%endblock ListBlock + + +list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 ] + + +### Read determinants directly from the .det file + +#%block determinants < TZ_1M_500.det # sample.det + +%block determinants < sample.det diff --git a/src/test-champ.out b/src/test-champ.out index a28f93d..458402e 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -6,31 +6,29 @@ determinants # default value orbitals # default value jastrow # default value jastrow_deriv # default value -nextorb 280 -nblk_max 200 -nopt_iter 20 -sr_tau 1.023000000 -sr_eps 0.1000000000E-02 -sr_adiag 0.5000000000E-01 -energy_tol 0.4000000000E-02 -a 20 -b 30 -Debug T # default value -max_iteration 2147483647 -float_value 0.3140000000E+11 -Energy_Cutoff 36.74899422 Ry -# above item originally: Energy_Cutoff 500.0000000 eV -phonon-energy 0.4264063563E-01 eV -# above item originally: phonon-energy 344.0000000 cm**-1 optimize_wavefunction T optimize_ci F optimize_jastrow T -optimize_orbitals F -%block general - pool_directory pool - pseudopotential BFD - basis BFD-T-normf0 -%endblock general +optimize_orbitals T +ncore 0 +nextorb 280 +no_active 0 # default value +nblk_max 0 # default value +nopt_iter 2 +sr_tau 0.2500000000E-01 +sr_eps 0.1000000000E-02 +sr_adiag 0.1000000000E-01 +energy_tol 0.1000000000E-04 +opt_method sr_n +multiple_adiag F +Debug T # default value +ianalyt_lap 1 # default value +nspin1 1 # default value +nspin2 1 # default value +ifock 1 # default value +tau 0.3999999911E-01 +etrial -408.1744362 eV +# above item originally: etrial -15.00000000 Ha %block molecule 24 molecule 1,3,7-Trimethylpurine-2,6-dione @@ -59,59 +57,5 @@ optimize_orbitals F H 3.2249 1.5791 0.8255 H 2.6431 2.5130 -0.5793 %endblock molecule -%block Coordinates - C 0.00000 1.40272 0 # can have comments in between or after the data - H 0.00000 2.49029 0 - C -1.21479 0.70136 0 - H -2.15666 1.24515 0 - C -1.21479 -0.70136 0 - H -2.15666 -1.24515 0 - C 0.00000 -1.40272 0 - H 0.00000 -2.49029 0 - C 1.21479 -0.70136 0 - H 2.15666 -1.24515 0 - C 1.21479 0.70136 0 - H 2.15666 1.24515 0 -%endblock Coordinates -%block inline_xyz - 3 - sample comment - O 4.013 0.831 -9.083 - H 4.941 0.844 -8.837 - H 3.750 -0.068 -9.293 -%endblock inline_xyz -%block inline_xyz2 - 6 - C 3.402 0.773 -9.252 - C 4.697 0.791 -8.909 - H 2.933 -0.150 -9.521 - H 2.837 1.682 -9.258 - H 5.262 -0.118 -8.904 - H 5.167 1.714 -8.641 -%endblock inline_xyz2 -%block molecule2 - 12 - benzene example - C 0.00000 1.40272 0.00000 - H 0.00000 2.49029 0.00000 - C -1.21479 0.70136 0.00000 - H -2.15666 1.24515 0.00000 - C -1.21479 -0.70136 0.00000 - H -2.15666 -1.24515 0.00000 - C 0.00000 -1.40272 0.00000 - H 0.00000 -2.49029 0.00000 - C 1.21479 -0.70136 0.00000 - H 2.15666 -1.24515 0.00000 - C 1.21479 0.70136 0.00000 - H 2.15666 1.24515 0.00000 -%endblock molecule2 -%block ListBlock - list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ] -%endblock ListBlock -#:lreal? list_floats T -#:list? list_floats T -#:linteger? list_floats F -list_floats 17 -list_floats 17 %block determinants &electrons nelec 22 nup 11