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program show_psml
!
! Example of extraction of information from PSML file
! This is quite a "low-level" example, in which the
! program queries all the contents and prints the information.
!
! Examples closer to the use cases in electronic-structure
! codes are in preparation
!
! No examples of extraction of "j" or "s" values yet.
!
use m_psml
use m_getopts
implicit none
integer, parameter :: dp = selected_real_kind(10,100)
character(len=1), dimension(0:4) :: sym = (/ "s", "p", "d", "f", "g" /)
type(ps_t) :: ps
type(ps_annotation_t) :: annot
character(len=200) :: filename
logical :: debug, plot, plot_raw
character(len=200) :: opt_arg, mflnm, ref_line
character(len=10) :: opt_name
character(len=10) :: interp_type
integer :: interp_quality
integer :: nargs, iostat, n_opts, nlabels, iorb, ikb
integer :: i, j, l, n, num, nfun, set, seq, ncont
real(dp) :: ekb, rc, jval
real(dp), allocatable, dimension(:) :: r
real(dp) :: Rmax, delta, val
integer :: npts, ir
character(len=50) :: outname, target_set, set_str
integer, allocatable :: setidx(:), idxl(:)
integer :: npots, nprojs, nwfs
real(dp), allocatable :: raw_r(:), raw_data(:)
type(ps_radfunc_t) :: rfunc
character(len=10) :: relativity
logical :: core_corrections
logical :: meta_gga
character(len=100) :: creator, date
integer :: prov_depth, ninput
character(len=100) :: uuid, version, namespace
character(len=100) :: name, type
real(dp) :: weight
integer :: code
logical :: has_chlocal
logical :: use_effective_range = .true.
! There is a copy of dpnint1 inside the library
! This external declaration is to support calls
! to ps_SetInterpolator
external :: interpolate_drh
! Uncomment the following when a new interpolator
! is added to the source tree. The one used previously
! was removed due to license issues.
!! external :: interpolate_other
!
! Process options
!
n_opts = 0
debug = .false.
plot = .false.
plot_raw = .false.
Rmax = 4.0_dp ! default maximum radius for plots
npts = 200 ! default number of points
interp_type = "drh"
interp_quality = 7 ! this is npoint=2 in OTHER interpolator
do
call getopts('dR:n:pi:q:tr',opt_name,opt_arg,n_opts,iostat)
if (iostat /= 0) exit
select case(opt_name)
case ('d')
debug = .true.
case ('t')
use_effective_range = .false.
case ('p')
plot = .true.
case ('r')
plot_raw = .true.
case ('R')
read(opt_arg,*) Rmax
case ('n')
read(opt_arg,*) npts
case ('i')
read(opt_arg,*) interp_type
case ('q')
read(opt_arg,*) interp_quality
case ('?',':')
write(0,*) "Invalid option: ", opt_arg(1:1)
write(0,*) "Usage: show_psml [ -d -p -r -R Rmax -n npts ] FILE"
write(0,*) " -d for debug output"
write(0,*) " -p for output of evaluated data"
write(0,*) " -r for output of raw data"
write(0,*) " -R Rmax : maximum range of output grid (def: 4 bohr)"
write(0,*) " -n npts : number of points of output grid (def: 200)"
write(0,*) " -i type : interpolator type (drh) ('other' not implemented)"
write(0,*) " -q nq : interpolator quality (npoly for drh)"
STOP
end select
enddo
nargs = command_argument_count()
nlabels = nargs - n_opts + 1
if (nlabels /= 1) then
write(0,*) "Usage: show_psml [ -d -p -r -R Rmax -n npts ] FILE"
write(0,*) " -d for debug output"
write(0,*) " -p for output of evaluated data"
write(0,*) " -r for output of raw data"
write(0,*) " -R Rmax : maximum range of output grid (def: 4 bohr)"
write(0,*) " -n npts : number of points of output grid (def: 200)"
write(0,*) " -i type : interpolator type (drh) ('other' not implemented)"
write(0,*) " -q nq : interpolator quality (npoly for drh)"
STOP
endif
call get_command_argument(n_opts,value=filename,status=iostat)
if (iostat /= 0) then
STOP "Cannot get filename"
endif
!
print "(a)", "Processing: " // trim(filename)
call psml_reader(filename,ps,debug=debug,stat=iostat)
if (iostat == -1) then
write(0,*) "Cannot open PSML file " // trim(filename)
STOP
endif
call ps_SetEvaluatorOptions(use_effective_range=use_effective_range)
#ifdef __NO_PROC_POINTERS__
if (trim(interp_type)=="other") then
print "(a)", "No support for other interpolators if no proc pointers"
STOP
endif
call ps_SetEvaluatorOptions(quality_index=interp_quality,debug=debug)
print "(a,i3)", "Using DRH (default) interpolator with npoly:", interp_quality
#else
if (trim(interp_type)=="other") then
! call ps_SetInterpolator(interpolate_other,interp_quality)
! print "(a,i3)", "Using OTHER interpolator with quality index:",interp_quality
print "(a)", "Please implement 'other' interpolator first"
STOP
else if (trim(interp_type)=="drh") then
call ps_SetEvaluatorOptions(custom_interpolator=interpolate_drh,&
quality_level=interp_quality,debug=debug)
print "(a,i3)", "Using DRH interpolator with npoly:",interp_quality
else
STOP "unknown interpolator"
endif
#endif
call ps_RootAttributes_Get(ps,uuid=uuid,version=version,&
namespace=namespace)
print "(a,1x,a,1x,a)", "PSML version, uuid:", version, uuid
print "(a,1x,a,1x,a)", "PSML namespace:", trim(namespace)
prov_depth = ps_Provenance_Depth(ps)
do i = prov_depth, 1, -1
call ps_Provenance_Get(ps,i,creator=creator,date=date,annotation=annot,&
number_of_input_files=ninput)
print "(a,1x,i1,1x,a,1x,a,1x,i1)", "Prov: (depth)", i, trim(creator), trim(date), &
ninput
call print_annotation(annot)
end do
!
! Set up our grid
allocate(r(npts))
delta = Rmax / (npts - 1)
do ir = 1, npts
r(ir) = (ir-1)*delta
enddo
call ps_PseudoAtomSpec_Get(ps,relativity=relativity,&
core_corrections=core_corrections,meta_gga=meta_gga,annotation=annot)
call print_annotation(annot)
print *, "Relativity: ", trim(relativity)
call ps_ExchangeCorrelation_Get(ps,annotation=annot,n_libxc_functionals=nfun)
print *, "Exchange-correlation info:"
print *, "Number of functionals: ", nfun
do i = 1, nfun
call ps_LibxcFunctional_Get(ps,i, &
name=name,code=code,weight=weight,type=type)
print "(a,1x,a,1x,a,1x,i4,f10.6)", "name, type, id, weight:", &
trim(name), trim(type), code, weight
enddo
call print_annotation(annot)
!
! ================================================
!
call ps_Potential_Filter(ps,set=SET_ALL,indexes=setidx,number=npots)
print *, "There are ", npots, " semi-local pots"
do i = 1, npots
call ps_Potential_Get(ps,setidx(i), &
l=l,n=n,j=jval,rc=rc,set=set,annotation=annot,func=rfunc)
set_str = str_of_set(set)
if (set == SET_LJ) then
print "(a,1x,i1,a1,1x,f3.1,f10.3)", trim(set_str), n, sym(l), jval, rc
else
print "(a,1x,i1,a1,f10.3)", trim(set_str), n, sym(l), rc
endif
if (plot) then
write(outname,"(a,i0,a1)") "Vsl." //trim(set_str) // ".", n, sym(l)
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_Potential_Value(ps,setidx(i),r(ir))
write(4,*) r(ir), val
enddo
close(4)
endif
if (plot_raw) then
call ps_GetRawData(rfunc,raw_r,raw_data)
write(outname,"(a)") trim(outname) // ".raw"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, size(raw_data)
write(4,*) raw_r(ir), raw_data(ir)
enddo
close(4)
endif
enddo
if (.not. ps_HasLocalPotential(ps)) then
print *, "This file does not have a local potential"
else
call ps_LocalPotential_Get(ps,annotation=annot,type=type,&
has_local_charge=has_chlocal,func=rfunc)
call print_annotation(annot)
print *, "Vlocal type: " // trim(type)
print *, "Has Local Charge: ", has_chlocal
if (plot) then
write(outname,"(a)") "Vlocal"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_LocalPotential_Value(ps,r(ir))
write(4,*) r(ir), val
enddo
close(4)
endif
if (plot_raw) then
call ps_GetRawData(rfunc,raw_r,raw_data)
write(outname,"(a)") trim(outname) // ".raw"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, size(raw_data)
write(4,*) raw_r(ir), raw_data(ir)
enddo
close(4)
endif
endif
if (.not. ps_HasProjectors(ps)) then
print *, "This file does not have non-local projectors"
else
call ps_Projector_Filter(ps,set=SET_ALL,indexes=setidx,number=nprojs)
print *, "There are ", nprojs, " projectors"
print "(a20,a8,a4,a12)", "set", "l (j)", "seq", "Ekb"
do l = 0, 4
call ps_Projector_Filter(ps,indexes_in=setidx,&
l=l,indexes=idxl,number=num)
do j = 1, num
call ps_Projector_Get(ps,idxl(j),ekb=ekb,set=set,seq=seq,j=jval,func=rfunc)
set_str = str_of_set(set)
if (set == SET_LJ) then
print "(a20,i4,1x,f3.1,i4,f12.6)", set_str, l, jval, seq, ekb
write(outname,"(a,i0,a1,f3.1,a1,i0)") &
"Proj." //trim(set_str) // ".", &
l, ".", jval,".", seq
else
print "(a20,i4,i4,f12.6)", set_str, l, seq, ekb
write(outname,"(a,i0,a1,i0)") &
"Proj." //trim(set_str) // ".", l, ".", seq
endif
if (plot) then
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_Projector_Value(ps,idxl(j),r(ir))
write(4,*) r(ir), val
enddo
close(4)
if (plot_raw) then
call ps_GetRawData(rfunc,raw_r,raw_data)
write(outname,"(a)") trim(outname) // ".raw"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, size(raw_data)
write(4,*) raw_r(ir), raw_data(ir)
enddo
close(4)
endif
endif
enddo
enddo
endif
! Valence charge density
call ps_ValenceCharge_Get(ps,annotation=annot)
call print_annotation(annot)
if (plot) then
write(outname,"(a)") "Valence.charge"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_ValenceCharge_Value(ps,r(ir))
write(4,*) r(ir), val
enddo
close(4)
endif
! Pseudo-Core charge
if (core_corrections) then
call ps_CoreCharge_Get(ps,annotation=annot,&
nderivs=ncont)
call print_annotation(annot)
print *, "No of continuous derivs: ", ncont
if (plot) then
write(outname,"(a)") "Core.charge"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_CoreCharge_Value(ps,r(ir))
write(4,"(1p,2e21.13)") r(ir), val
enddo
close(4)
endif
endif
if (meta_gga) then
call ps_ValenceKineticDensity_Get(ps,annotation=annot)
call print_annotation(annot)
if (plot) then
write(outname,"(a)") "Valence.KE.density"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_ValenceKineticDensity_Value(ps,r(ir))
write(4,"(1p,2e21.13)") r(ir), val
enddo
close(4)
endif
if (core_corrections) then
call ps_CoreKineticDensity_Get(ps,annotation=annot,&
nderivs=ncont)
call print_annotation(annot)
print *, "No of continuous derivs: ", ncont
if (plot) then
write(outname,"(a)") "Core.KE.density"
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_CoreKineticDensity_Value(ps,r(ir))
write(4,"(1p,2e21.13)") r(ir), val
enddo
close(4)
endif
endif
endif
call ps_PseudoWaveFunctions_Filter(ps,set=SET_ALL,indexes=setidx,number=nwfs)
print *, "There are ", nwfs, " pseudo wave-functions"
!call display_annotation(ps,"pseudo-wavefunctions")
!
do i = 1, nwfs
call ps_PseudoWf_Get(ps,setidx(i),l=l,n=n,set=set,j=jval)
set_str = str_of_set(set)
if (set == SET_LJ) then
print "(a,1x,i1,a1,1x,f3.1)", trim(set_str), n, sym(l), jval
else
print "(a,1x,i1,a1)", trim(set_str), n, sym(l)
endif
if (plot) then
write(outname,"(a,i0,a1)") "Pswf." //trim(set_str) // ".", n, sym(l)
open(4,file=outname,form="formatted",status="unknown",&
action="write",position="rewind")
do ir = 1, npts
val = ps_PseudoWf_Value(ps,setidx(i),r(ir))
write(4,*) r(ir), val
enddo
close(4)
endif
enddo
call ps_destroy(ps)
end program show_psml
|
