mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-11-03 12:43:58 +01:00
merging the libfdf
This commit is contained in:
Ravindra Shinde
parent
31dd42e876
commit
930e7102a7
@ -1 +1 @@
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Subproject commit 7c6a4ff29296800726a941dd3b96dd772849ea09
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Subproject commit a3e127c01dae87f55acc1d5f8eaa9591953806ed
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BIN
parser/a.out
BIN
parser/a.out
Binary file not shown.
@ -28,7 +28,7 @@ PROGRAM iochamp
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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 :: nelectrons, iostat
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real(kind=8), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3
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!------------------------------------------------------------------------- BEGIN
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@ -217,7 +217,7 @@ PROGRAM iochamp
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if (iostat .ne. 0) stop "Problem in opening the determinant file"
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read(11,*) temp1, temp2, nelectrons, temp3, nalpha
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read(11,*) temp1, ndeterminants, nexcitation
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read(11,*) temp1, ndeterminants, iwctype
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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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@ -31,121 +31,39 @@ MODULE keywords
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public :: path_pool
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public :: file_input, file_output
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public :: file_basis
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public :: file_pseudo
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public :: file_orbitals
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public :: file_molecule
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public :: file_determinants
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public :: file_jastrow
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public :: file_jastrow_deriv
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public :: irn, rand_seed
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public :: ijas, form_jastrow ! form of Jastrow. (between 1 and 6, mostly we use 4)
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public :: isc, form_jastrow_scaling ! isc form of scaling function for ri,rj,rij in Jastrow (between 1 and 7, mostly use 2,4,6,7)
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! 2 [1-exp(scalek*r)]/scalek
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! 3 [1-exp{-scalek*r-(scalek*r)**2/2}]/scalek
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! 4 r/(1+scalek*r)
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! 5 r/{1+(scalek*r)**2}**.5
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! 6 Short-range version of 2 (range given bu cutjas)
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! 7 Short-range version of 4 (range given bu cutjas)
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public :: iperiodic, periodic
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public :: ibasis, form_basis
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public :: hb, hbar
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public :: etrial, energy_trial
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public :: eunit, energy_unit
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public :: nstep, nsteps
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public :: nblk, nblocks
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public :: nblkeq, nequil_blocks ! number of equilibration blocks
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public :: nconf, nconfigs ! target number of MC configurations in dmc
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public :: nconf_new, nconfigs_new ! number of new MC configs. saved per processor.
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public :: idump, unit_restart_dump ! unit of a dump restart file
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public :: irstar, restart ! Currently integer :: restart from restart file; proposed logical
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public :: isite, generate_config ! call sites to generate starting MC config. in vmc
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public :: ipr, print_level ! print level
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public :: imetro, form_metropolis ! form of Metropolis (6 is most efficient choice for most systems)
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! 1 simple algorithm with force-bias
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! 6 accelerated Metropolis algorithm from Cyrus' 1993 PRL
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public :: delta, step_size ! step-size for simple algorithm
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public :: deltar, step_size_radial ! radial step-size for accelerated algorithm
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public :: deltat, step_size_angular ! angular step-size for accelerated algorithm
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public :: fbias, force_bias ! force-bias. (Use 1 always).
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public :: idmc, form_dmc ! form of dmc algorithm
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! 1 simple dmc
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! 2 improved dmc from Umrigar, Nightingale, Runge 1993 JCP
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public :: nfprod ! number of products to undo for estimating population control bias in dmc
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public :: tau ! time-step in dmc
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public :: nloc, pseudo_format ! nonlocal pseudopotential
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! 0 local
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! 1 in Fahy format
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! 2 in Troullier-Martins format (unformatted)
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! 3 in Troullier-Martins format (formatted)
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public :: nquad, nquadrature ! number of angular quadrature points for nonlocal psp.
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public :: nelec ! number of electrons
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public :: nup, nalpha ! number of up-spin electrons
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public :: ndown, nbeta ! number of down-spin electrons
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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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public :: nbasis ! number of basis functions
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public :: norb, norbitals ! number of orbitals
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public :: cdet !det_coeffs ! coefficients of determinants
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public :: iworbd ! which orbitals enter in which determinants
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public :: ianalyt_lap, analytic_laplacian ! analytic laplacian or not
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public :: nspin1, ifock
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public :: nspin2 ! 1,2,3,-1,-2 -> nspin2b=abs(nspin2)
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! nspin2 > 0 nspin2 sets of a, c parms, nspin2b sets of b parms
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! nocuspb=0 parallel e-e cusp conditions satisfied (b=1/2,1/4)
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! nspin2 < 0 -> nspin2=1
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! nspin2=1 sets of a and c parms, nspin2b sets of b parms
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! -1 nocuspb=1 parallel e-e cusp conditions not satisfied (1/2,1/2)
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! -2 nocuspb=0 parallel e-e cusp conditions satisfied (1/2,1/4)
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public :: nord, order_poly ! order of the polynmial
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public :: norda, order_poly_en ! order of the e-n polynmial in Jastrow4
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public :: nordb, order_poly_ee ! order of the e-e polynmial in Jastrow4
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public :: nordc, order_poly_een ! order of the e-e-n polynmial in Jastrow4
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public :: nspin1
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public :: cjas1 ! simple jastrow1 (0.5 to satisfy cusps, parallel-spins automatically take half this value)
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public :: cjas2 ! simple jastrow1 parameter
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public :: scalek, scaling_jastrow ! scale factor for Jastrow
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public :: a1,a2 ! Jastrow parameters for Jastrow2
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public :: a,b,c ! Jastrow parameters for Jastrow3
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public :: a4 ! Jastrow parameters for Jastrow4,5,6
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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_wave
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public :: optimize_ci
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public :: ncore
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public :: nextorb
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public :: nopt_iter
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public :: no_active
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public :: nblk_max
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public :: sr_tau
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public :: sr_eps
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public :: sr_adiag
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public :: energy_tol
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public :: opt_method
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public :: multiple_adiag
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public :: excess_charge
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public :: multiplicity
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! Gaussian ECP pseudopotential keywords
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public :: necp_term
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public :: necp_power
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public :: ecp_coef
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public :: ecp_exponent
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! Following not yet added
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! rlobx(y) Lobachevsky parameters for Fock expansion
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! ipq,iacc_rej,icross,icuspg,idiv_v
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private :: sp, dp
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@ -159,90 +77,12 @@ MODULE keywords
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character(len=132) :: path_pool
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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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character(len=132) :: file_jastrow_deriv
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integer, target :: irn
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integer, pointer :: rand_seed => irn
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integer, target :: ijas
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integer, pointer :: form_jastrow => ijas
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integer, target :: isc
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integer, pointer :: form_jastrow_scaling => isc
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integer, target :: iperiodic
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integer, pointer :: periodic => iperiodic
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integer, target :: ibasis
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integer, pointer :: form_basis => ibasis
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real(dp), target :: hb
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real(dp), pointer :: hbar => hb
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real(dp), target :: etrial
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real(dp), pointer :: energy_trial => etrial
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integer, target :: eunit
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integer, pointer :: energy_unit => eunit
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integer, target :: nstep
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integer, pointer :: nsteps => nstep
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integer, target :: nblk
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integer, pointer :: nblocks => nblk
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integer, target :: nblkeq
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integer, pointer :: nequil_blocks => nblkeq
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integer, target :: nconf
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integer, pointer :: nconfigs => nconf
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integer, target :: nconf_new
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integer, pointer :: nconfigs_new => nconf_new
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integer, target :: idump
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integer, pointer :: unit_restart_dump => idump
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integer, target :: irstar
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integer, pointer :: restart => irstar
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integer, target :: isite
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integer, pointer :: generate_config => isite
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integer, target :: ipr
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integer, pointer :: print_level => ipr
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integer, target :: imetro
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integer, pointer :: form_metropolis => imetro
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integer, target :: delta
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integer, pointer :: step_size => delta
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integer, target :: deltar
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integer, pointer :: step_size_radial => deltar
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integer, target :: deltat
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integer, pointer :: step_size_angular => deltat
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integer, target :: fbias
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integer, pointer :: force_bias => fbias
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integer, target :: idmc
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integer, pointer :: form_dmc => idmc
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integer :: nfprod
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real(sp) :: tau
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integer, target :: nloc
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integer, pointer :: pseudo_format => nloc
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integer, target :: nquad
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integer, pointer :: nquadrature => nquad
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integer :: nelec
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@ -261,59 +101,14 @@ MODULE keywords
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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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real(dp), allocatable :: cent(:,:)
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! real(dp), pointer :: atom_coords => cent !! this might have issues in performance
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integer, target :: ndet
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integer, pointer :: ndeterminants => ndet
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integer :: nbasis
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integer, target :: norb
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integer, pointer :: norbitals => norb
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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, target :: ianalyt_lap
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integer, pointer :: analytic_laplacian => ianalyt_lap
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integer :: nspin1, nspin2 , ifock
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integer, target :: nord
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integer, pointer :: order_poly => nord
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integer, target :: norda
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integer, pointer :: order_poly_en => norda
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integer, target :: nordb
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integer, pointer :: order_poly_ee => nordb
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integer, target :: nordc
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integer, pointer :: order_poly_een => nordc
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integer, target :: scalek
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integer, pointer :: scaling_jastrow => scalek
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integer :: cjas1
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integer :: cjas2
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real(dp) :: a1,a2
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real(dp) :: a,b,c
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real(dp) :: a4
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real(dp), target :: cutjas
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real(dp), pointer :: cutoff_jastrow => cutjas
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real(dp), target :: itau_eff
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real(dp), pointer :: itau_effective => itau_eff
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integer :: nspin1
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logical :: optimize_wave
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logical :: optimize_ci
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@ -321,28 +116,11 @@ MODULE keywords
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integer :: ncore
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integer :: nextorb
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integer :: nopt_iter
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integer :: no_active
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integer :: nblk_max
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real(dp) :: sr_tau
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real(dp) :: sr_tau, tau
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real(dp) :: sr_eps
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real(dp) :: sr_adiag
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real(dp) :: energy_tol
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character(len=20) :: opt_method
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integer :: multiplicity
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integer :: excess_charge
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! Gaussian ECP pseudopotential keywords
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integer, allocatable :: necp_term(:,:)
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integer, allocatable :: necp_power(:,:,:)
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real(dp), allocatable :: ecp_coef(:,:,:)
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real(dp), allocatable :: ecp_exponent(:,:,:)
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end module
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@ -1,97 +0,0 @@
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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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pseudopot BFD
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basis BFD-T-normf0
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# %include global.fdf
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%block molecule < caffeine.xyz
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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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sr_tau 0.025
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sr_eps 0.001
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sr_adiag 0.01
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energy_tol 1.0E-5
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ncore 0 no_active 0
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nextorb 280 ; nblk_max 200
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nopt_iter 2
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opt_method sr_n
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multiple_adiag no
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# Initial spaces, in-between tabs do not matter
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max_iteration 2147483647 # Max allowed int
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Energy_Cutoff 500.0 eV
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float_value 3.14e10
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filename 'sample read input.txt'
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# An alternative way to provide coordinates
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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
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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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### Two blocks with the same name not supported. Ignored without warning
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%block molecule2 < benzene.xyz %dump
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## To include another file having fdf syntax
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%include temp.fdf
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## Lists
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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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list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 ]
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### Read determinants directly from the .det file
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#%block determinants < TZ_1M_500.det # sample.det
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%block determinants < sample.det
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@ -1,46 +0,0 @@
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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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basis BFD-T-normf0.bas
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determinants TZ_1M_500.det
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optimize_wavefunction T
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ncore 0
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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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energy_tol 0.1000000000E-04
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opt_method sr_n
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multiple_adiag F
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tau 0.3999999911E-01
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etrial -408.1744362 eV
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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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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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#:defined? determinants T
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