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determinant file read successfully
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Ravindra Shinde
parent
ff575f7a93
commit
61f7711ffd
@ -35,6 +35,7 @@ PROGRAM iochamp
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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=80) :: string_format = '(A, T40, A)'
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! for determinants sections
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integer :: nelectrons, nexcitation, iostat
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@ -52,26 +53,29 @@ PROGRAM iochamp
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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,'(A)') 'pool directory location :: ', path_pool
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write(6,fmt=string_format) 'pool directory location :: ', path_pool
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! Get all the filenames from which the data is to be read
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file_molecule = fdf_load_filename('molecule', 'default.xyz')
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write(6,fmt=string_format) 'filename molecule :: ', trim(file_molecule)
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file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
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write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
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write(6,fmt=string_format) 'filename pseuodpotential :: ', trim(file_pseudo)
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file_basis = fdf_load_filename('basis', 'default.bas')
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write(6,'(A)') 'filename basis :: ', file_basis
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write(6,fmt=string_format) 'filename basis :: ', trim(file_basis)
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file_determinants = fdf_load_filename('determinants', 'default.det')
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write(6,'(A)') 'filename determinants :: ', file_determinants
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write(6,fmt=string_format) 'filename determinants :: ', trim(file_determinants)
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file_orbitals = fdf_load_filename('orbitals', 'default.orb')
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write(6,'(A)') 'filename orbitals :: ', file_orbitals
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write(6,fmt=string_format) 'filename orbitals :: ', trim(file_orbitals)
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file_jastrow = fdf_load_filename('jastrow', 'default.jas')
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write(6,'(A)') 'filename jastrow :: ', file_jastrow
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write(6,fmt=string_format) 'filename jastrow :: ',trim(file_jastrow)
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file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
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write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
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write(6,fmt=string_format) 'filename jastrow derivatives :: ', trim(file_jastrow_deriv)
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! &optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
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@ -403,59 +407,50 @@ PROGRAM iochamp
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write(6,*) '------------------------------------------------------'
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if (fdf_block('determinants', bfdf)) then
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if (.not. fdf_block('determinants', bfdf)) then
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! External file reading
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write(6,*) 'Beginning of external file determinant block '
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write(6,*) 'Reading the determinants block from an external file '
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ia = 1
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! call io_status()
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! call fdf_printfdf()
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print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
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! print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
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! print*, "pline obtained", (fdf_bline(bfdf, pline))
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print*, "pline obtained", (fdf_bline(bfdf, pline))
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open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
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open (unit=11,file=file_determinants, iostat=iostat, action='read' )
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read(11,*) temp1, temp2, nelectrons, temp3, nalpha
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write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
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read(11,*) temp1, ndeterminants, nexcitation
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allocate(det_coeff(ndeterminants))
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write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
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read(11,*) temp1, ndeterminants, nexcitation
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if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
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read(11,*) (det_coeff(i), i=1,ndeterminants)
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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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! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
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close(11)
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! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
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nbeta = nelectrons - nalpha
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! allocate the orbital mapping array
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if (.not. allocated(iworbd)) allocate(iworbd(nelectrons, ndeterminants))
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write(*,*) "total number of electrons ", nelectrons
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write(*,*) " number of alpha electrons ", nalpha
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write(*,*) " number of beta electrons ", nbeta
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do i = 1, ndeterminants
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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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do i = 1, ndeterminants
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write(*,'(<nelectrons>(i4, 1x))') (iworbd(j,i), j=1,nelectrons)
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enddo
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read(11,*) temp1
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if (temp1 == "end" ) write(*,*) "Determinant File read successfully "
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if(fdf_bsearch(pline, "&electrons")) then
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nelectrons = integers(pline, 1)
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nalpha = integers(pline, 2)
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nbeta = nelectrons - nalpha
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write(*,*) "total number of electrons ", nelectrons
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write(*,*) " number of alpha electrons ", nalpha
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write(*,*) " number of beta electrons ", nalpha
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if (.not. allocated(det_alpha)) allocate(det_alpha(nalpha))
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if (.not. allocated(det_beta)) allocate(det_beta(nbeta))
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endif
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close(11)
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if(fdf_bsearch(pline, "determinants")) then
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ndeterminants = fdf_bintegers(pline, 1)
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nexcitation = fdf_bintegers(pline, 2)
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write(*,*) "total number of determinants ", ndeterminants
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write(*,*) " number of excitations ", nexcitation
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if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
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endif
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na = nintegers(pline)
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write(*,'(2(a,i0),a)') 'number of integers: ', na, ' integers'
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write(*,'(tr5,a,<nalpha>(tr1,i0))') 'list: ', det_alpha(1:nalpha)
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! endif
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! enddo
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endif
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write(6,'(A)')
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@ -86,6 +86,7 @@ MODULE keywords
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public :: nctype, ntypes_atom ! number of atom/center types
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public :: ncent, natoms, ncenters, ncentres ! number of atoms/centers
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public :: iwctype ! specify atom-type for each atom
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public :: znuc, znuclear, atomic_number ! nuclear charge
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public :: cent !atom_coords ! atom positions
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public :: ndet, ndeterminants ! number of determinants in wavefunction
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@ -152,6 +153,7 @@ MODULE keywords
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character(len=132) :: file_input, file_output
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character(len=132) :: file_basis
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character(len=132) :: file_pseudo
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character(len=132) :: file_molecule
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character(len=132) :: file_orbitals
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character(len=132) :: file_determinants
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character(len=132) :: file_jastrow
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@ -250,6 +252,7 @@ MODULE keywords
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integer, pointer :: natoms => ncent, ncenters => ncent, ncentres => ncent
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integer :: iwctype
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integer, allocatable :: iworbd(:,:) ! to store orbital mapping in determinants
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integer, target :: znuc
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integer, pointer :: znuclear => znuc, atomic_number => znuc
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@ -268,7 +271,6 @@ MODULE keywords
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real(dp), allocatable :: cdet(:)
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! integer, pointer :: det_coeffs => cdet ! issues in performance
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integer :: iworbd
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integer, target :: ianalyt_lap
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integer, pointer :: analytic_laplacian => ianalyt_lap
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@ -7,10 +7,10 @@ basis BFD-T-normf0
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%include global.fdf
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%block molecule < caffeine.xyz
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%block determinants < sample.det
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load determinants TZ_1M_500.det
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load molecule caffeine.xyz
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load basis BFD-T-normf0.bas
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load determinants "TZ_1M_500.det"
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optimize_wavefunction 1
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@ -1,7 +1,8 @@
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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pool ./pool
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molecule caffeine.xyz
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pseudopot default.psp # default value
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basis default.bas # default value
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basis BFD-T-normf0.bas
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determinants TZ_1M_500.det
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orbitals default.orb # default value
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jastrow default.jas # default value
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@ -57,5 +58,3 @@ etrial -408.1744362 eV
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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 determinants
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&electrons nelec 22 nup 11
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