Merge lp:~albertog/siesta/psml-chlocal into lp:siesta/psml-support

[Alberto Garcia]

New methods to get chlocal from PSML data. Test.mk update

* New methods and heuristics for chlocal handling

If the PSML file contains a 'local-charge' element, the data is obtained
using the libPSML function 'ps_LocalCharge_Value'. The cutoff for the
internal linear tables is estimated or obtained directly from an
annotation if present.

Since 'psop' writes a 'local-charge' element and (now) inserts the chlocal
cutoff annotation in 'local-potential', the chlocal data obtained from
a PSML file of ATOM/psop lineage is essentially identical to that produced
by a run of Siesta starting from semilocal potentials.

When the 'local-charge' element is not present, chlocal is obtained by
the calculation of the laplacian of Vlocal by finite differences,
using a routine by Don Hamann, and subsequent interpolation. The
chlocal cutoff is obtained by default as the point at which the tail
of Vlocal adopts the Coulomb form within a tolerance. A number of fdf
parameters (with prefix psml.chlocal) control the whole procedure, but
their default values should be appropriate for most cases (see the
code for more details). Minor numerical differences (coming from Ena)
from previous versions are to be expected.

(The code now uses the same tolerance (1.0e-5) for the Coulomb check
when printing the 'r*V+2*Z' cutoff)

* Streamlined pseudo file handling in test.mk

When an item in the name.pseudos file contains the extension .psf or
.psml, it is taken directly as a file name in
Tests/Pseudos. Otherwise, for backward compatibility, the .psf
extension is added.

* Updated test files for PSML runs (new psop version 1.0.1)
  and added 'h2o-psml' test

* Print uuid of the PSML file at reading time in Siesta

* Psop now generates an annotation for the local-potential
  element which stores the chlocal cutoff.

  Unpacking the annotation is the preferred method to extract
  chlocal from a psop-generated PSML file.

* The "chlocal-from-vlocal" functionality has been removed
  from psoplib.

[Alberto Garcia (albertog)]

Javier,

You might want to run a test for numerical differences before I merge.

[Javier Junquera (javier-junquera)]

 I have run trunk-597--psml-548--chlocal-12 on two different systems:

 - Bulk Fe (GGA, non-linear core corrections)
 - Bulk Al (LDA, without non-linear core corrections).

 In three different modes for each system:

 - Reading the psf
 - Reading the PSML but generating the KB projector and local part in Siesta.
 - Reading the PSML, including the KB projector and local part in the PSML file.

 The results were exactly the same as the ones obtained before with the latest version of trunk-psml,
 with only ONE exception:

 Bulk Fe when the PSML includes the KB and the local part in the PSML file.

 Using trunk-psml:

#Reading KB projs from Fe.psml file
#
#PSML: Kleinman-Bylander projectors:
# l= 0 rc= 3.055283 Ekb= 3.387904
# l= 1 rc= 3.172035 Ekb= 1.365322
# l= 2 rc= 2.799300 Ekb=-14.260262
# l= 3 rc= 3.293249 Ekb= -1.655710

 Using trunk-597--psml-548--chlocal-12

Reading KB projs from Fe psml data

PSML: Kleinman-Bylander projectors:
   l= 0 rc= 3.055283 Ekb= 3.387904
   l= 1 rc= 3.172035 Ekb= 1.365322
   l= 2 rc= 2.799300 Ekb=-14.260262
   l= 3 rc= 3.293249 Ekb= -1.655980

 There are small differences in the Ekb for the f-channel that translates in small
 differences in the total energy (of the order, in the worst case, of 30*10^-6 eV).

 Bests,

     Javier

>
> Javier,
>
> You might want to run a test for numerical differences before I merge.
>
> --
> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.

[Alberto Garcia (albertog)]

Hola, Javier,

Tus tests dan básicamente los mismos resultados porque has usado los mismos ficheros psml generados
por la versión anterior de psop.

En los de la nueva versión hay un campo nuevo (el cutoff de chlocal) que hace que los resultados
sean prácticamente idénticos entre las ejecuciones “sl only from psml” y “full-nl from psml”.

Para los psmls que vienen de oncvpsp los resultados deberían ser ligeramente diferentes a los anteriores.

Si quieres testear más en este branch puedes hacerlo. Pero cuando termines tienes que “aprobar” el merge
yendo a la página del “merge request” en Launchpad.

 Saludos,

  Alberto

> On 15 Feb 2017, at 18:30, Javier Junquera <email address hidden> wrote:
>
>
> I have run trunk-597--psml-548--chlocal-12 on two different systems:
>
> - Bulk Fe (GGA, non-linear core corrections)
> - Bulk Al (LDA, without non-linear core corrections).
>
> In three different modes for each system:
>
> - Reading the psf
> - Reading the PSML but generating the KB projector and local part in Siesta.
> - Reading the PSML, including the KB projector and local part in the PSML file.
>
> The results were exactly the same as the ones obtained before with the latest version of trunk-psml,
> with only ONE exception:
>
> Bulk Fe when the PSML includes the KB and the local part in the PSML file.
>
> Using trunk-psml:
>
> #Reading KB projs from Fe.psml file
> #
> #PSML: Kleinman-Bylander projectors:
> # l= 0 rc= 3.055283 Ekb= 3.387904
> # l= 1 rc= 3.172035 Ekb= 1.365322
> # l= 2 rc= 2.799300 Ekb=-14.260262
> # l= 3 rc= 3.293249 Ekb= -1.655710
>
>
> Using trunk-597--psml-548--chlocal-12
>
> Reading KB projs from Fe psml data
>
> PSML: Kleinman-Bylander projectors:
> l= 0 rc= 3.055283 Ekb= 3.387904
> l= 1 rc= 3.172035 Ekb= 1.365322
> l= 2 rc= 2.799300 Ekb=-14.260262
> l= 3 rc= 3.293249 Ekb= -1.655980
>
>
> There are small differences in the Ekb for the f-channel that translates in small
> differences in the total energy (of the order, in the worst case, of 30*10^-6 eV).
>
> Bests,
>
> Javier
>
>
>
>>
>> Javier,
>>
>> You might want to run a test for numerical differences before I merge.
>>
>> --
>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.
>
>
> --
> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> You are the owner of lp:~albertog/siesta/psml-chlocal.

[Javier Junquera (javier-junquera)]

 Efectivamente, con la última versión de trunk-597--psml-548--chlocal-12
 los resultados “sl only from psml” y “full-nl from psml” son idénticos
 si entramos con pseudos generados por ATOM y post procesados con la última versión de psop.

 Lo he chequeado para el Fe y para el Al.

 Los resultados si venimos con pseudos generados por ONCVPSP son ligeramente diferentes
 (corrimiento de las energías ligeramente hacia arriba).

 Paso a aprobar el merge en launchpad.

 Saludos,

    Javier

>
> Hola, Javier,
>
> Tus tests dan básicamente los mismos resultados porque has usado los mismos ficheros psml generados
> por la versión anterior de psop.
>
> En los de la nueva versión hay un campo nuevo (el cutoff de chlocal) que hace que los resultados
> sean prácticamente idénticos entre las ejecuciones “sl only from psml” y “full-nl from psml”.
>
> Para los psmls que vienen de oncvpsp los resultados deberían ser ligeramente diferentes a los anteriores.
>
> Si quieres testear más en este branch puedes hacerlo. Pero cuando termines tienes que “aprobar” el merge
> yendo a la página del “merge request” en Launchpad.
>
> Saludos,
>
> Alberto
>
>
>> On 15 Feb 2017, at 18:30, Javier Junquera <email address hidden> wrote:
>>
>>
>> I have run trunk-597--psml-548--chlocal-12 on two different systems:
>>
>> - Bulk Fe (GGA, non-linear core corrections)
>> - Bulk Al (LDA, without non-linear core corrections).
>>
>> In three different modes for each system:
>>
>> - Reading the psf
>> - Reading the PSML but generating the KB projector and local part in Siesta.
>> - Reading the PSML, including the KB projector and local part in the PSML file.
>>
>> The results were exactly the same as the ones obtained before with the latest version of trunk-psml,
>> with only ONE exception:
>>
>> Bulk Fe when the PSML includes the KB and the local part in the PSML file.
>>
>> Using trunk-psml:
>>
>> #Reading KB projs from Fe.psml file
>> #
>> #PSML: Kleinman-Bylander projectors:
>> # l= 0 rc= 3.055283 Ekb= 3.387904
>> # l= 1 rc= 3.172035 Ekb= 1.365322
>> # l= 2 rc= 2.799300 Ekb=-14.260262
>> # l= 3 rc= 3.293249 Ekb= -1.655710
>>
>>
>> Using trunk-597--psml-548--chlocal-12
>>
>> Reading KB projs from Fe psml data
>>
>> PSML: Kleinman-Bylander projectors:
>> l= 0 rc= 3.055283 Ekb= 3.387904
>> l= 1 rc= 3.172035 Ekb= 1.365322
>> l= 2 rc= 2.799300 Ekb=-14.260262
>> l= 3 rc= 3.293249 Ekb= -1.655980
>>
>>
>> There are small differences in the Ekb for the f-channel that translates in small
>> differences in the total energy (of the order, in the worst case, of 30*10^-6 eV).
>>
>> Bests,
>>
>> Javier
>>
>>
>>
>>>
>>> Javier,
>>>
>>> You might want to run a test for numerical differences before I merge.
>>>
>>> --
>>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>>> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.
>>
>>
>> --
>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>> You are the owner of lp:~albertog/siesta/psml-chlocal.
>
>
> --
> https://code....

[Javier Junquera (javier-junquera)]

Efectivamente, con la última versión de trunk-597--psml-548--chlocal-12
los resultados “sl only from psml” y “full-nl from psml” son idénticos
si entramos con pseudos generados por ATOM y post procesados con la última versión de psop.

Lo he chequeado para el Fe y para el Al.

Los resultados si venimos con pseudos generados por ONCVPSP son ligeramente diferentes
(corrimiento de las energías ligeramente hacia arriba).

Paso a aprobar el merge en launchpad.

Saludos,

   Javier

> Hola, Javier,
>
> Tus tests dan básicamente los mismos resultados porque has usado los mismos
> ficheros psml generados
> por la versión anterior de psop.
>
> En los de la nueva versión hay un campo nuevo (el cutoff de chlocal) que hace
> que los resultados
> sean prácticamente idénticos entre las ejecuciones “sl only from psml” y
> “full-nl from psml”.
>
> Para los psmls que vienen de oncvpsp los resultados deberían ser ligeramente
> diferentes a los anteriores.
>
> Si quieres testear más en este branch puedes hacerlo. Pero cuando termines
> tienes que “aprobar” el merge
> yendo a la página del “merge request” en Launchpad.
>
> Saludos,
>
> Alberto
>
>
> > On 15 Feb 2017, at 18:30, Javier Junquera <email address hidden> wrote:
> >
> >
> > I have run trunk-597--psml-548--chlocal-12 on two different systems:
> >
> > - Bulk Fe (GGA, non-linear core corrections)
> > - Bulk Al (LDA, without non-linear core corrections).
> >
> > In three different modes for each system:
> >
> > - Reading the psf
> > - Reading the PSML but generating the KB projector and local part in Siesta.
> > - Reading the PSML, including the KB projector and local part in the PSML
> file.
> >
> > The results were exactly the same as the ones obtained before with the
> latest version of trunk-psml,
> > with only ONE exception:
> >
> > Bulk Fe when the PSML includes the KB and the local part in the PSML file.
> >
> > Using trunk-psml:
> >
> > #Reading KB projs from Fe.psml file
> > #
> > #PSML: Kleinman-Bylander projectors:
> > # l= 0 rc= 3.055283 Ekb= 3.387904
> > # l= 1 rc= 3.172035 Ekb= 1.365322
> > # l= 2 rc= 2.799300 Ekb=-14.260262
> > # l= 3 rc= 3.293249 Ekb= -1.655710
> >
> >
> > Using trunk-597--psml-548--chlocal-12
> >
> > Reading KB projs from Fe psml data
> >
> > PSML: Kleinman-Bylander projectors:
> > l= 0 rc= 3.055283 Ekb= 3.387904
> > l= 1 rc= 3.172035 Ekb= 1.365322
> > l= 2 rc= 2.799300 Ekb=-14.260262
> > l= 3 rc= 3.293249 Ekb= -1.655980
> >
> >
> > There are small differences in the Ekb for the f-channel that translates in
> small
> > differences in the total energy (of the order, in the worst case, of
> 30*10^-6 eV).
> >
> > Bests,
> >
> > Javier
> >
> >
> >
> >>
> >> Javier,
> >>
> >> You might want to run a test for numerical differences before I merge.
> >>
> >> --
> >> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> >> You are requested to review the proposed merge of lp:~albertog/siesta/psml-
> chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.
> >
> >
> > --
> > https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> > You are the owner of lp:~albertog/sie...

review: Approve

=== modified file 'Pseudo/vnl-operator/psop.f90'
--- Pseudo/vnl-operator/psop.f90	2017-01-17 16:47:45 +0000
+++ Pseudo/vnl-operator/psop.f90	2017-02-15 10:54:34 +0000
@@ -53,7 +53,7 @@
       implicit none
 
       character(len=*), parameter :: PSML_VERSION = "1.0"
-      character(len=*), parameter :: PSML_CREATOR = "psop-1.0"
+      character(len=*), parameter :: PSML_CREATOR = "psop-1.01"
       
       integer, parameter :: dp = selected_real_kind(10,100)
 
@@ -562,6 +562,9 @@
         call xml_NewElement(xf,"tmp-wrapper")
         call xml_NewElement(xf,"local-potential")
             call my_add_attribute(xf,"type",trim(method_used))
+        call xml_NewElement(xf,"annotation")
+           call my_add_attribute(xf,"chlocal-cutoff",str(rchloc))
+        call xml_EndElement(xf,"annotation")
         call xml_NewElement(xf,"grid")
 
         if (use_linear_grid) then

=== modified file 'Src/Makefile'
--- Src/Makefile	2017-01-26 11:29:17 +0000
+++ Src/Makefile	2017-02-15 10:54:34 +0000
@@ -191,7 +191,7 @@
 	m_initwf.o wavefunctions.o \
 	m_evolve.o evolk.o evolg.o changebasis.o m_iotddft.o \
 	m_matdiag.o m_matswinvers.o \
-        semicore_info_froyen.o
+        semicore_info_froyen.o hamann.o
 
 # Mixing algorithms
 OBJS += m_mixing.o m_mixing_scf.o
@@ -539,8 +539,8 @@
 atm_types.o: precision.o radial.o
 atmfuncs.o: atm_types.o precision.o radial.o spher_harm.o sys.o
 atom.o: atmparams.o atom_options.o basis_specs.o basis_types.o bsc_xcmod.o
-atom.o: interpolation.o m_filter.o old_atmfuncs.o periodic_table.o precision.o
-atom.o: sys.o
+atom.o: hamann.o interpolation.o m_filter.o old_atmfuncs.o periodic_table.o
+atom.o: precision.o sys.o
 atom_graph.o: alloc.o atm_types.o atmfuncs.o class_OrbitalDistribution.o
 atom_graph.o: class_SpData1D.o class_SpData2D.o class_SpData2D.o
 atom_graph.o: class_Sparsity.o intrinsic_missing.o ldau_specs.o mneighb.o
@@ -1430,6 +1430,7 @@
 m_get_kpoints_scale.o: get_kpoints_scale.o
 m_gradient.o: gradient.o
 m_grdsam.o: grdsam.o
+m_hamann.o: hamann.o
 m_hsparse.o: hsparse.o
 m_intramol_pressure.o: remove_intramol_pressure.o
 m_ioxv.o: ioxv.o

=== modified file 'Src/atom.F'
--- Src/atom.F	2017-01-17 16:47:45 +0000
+++ Src/atom.F	2017-02-15 10:54:34 +0000
@@ -107,7 +107,6 @@
      .                       split_norm,filtercut_in,basp)
 
         use m_psop, only: compute_vlocal_chlocal
-        use m_psop, only: chlocal_from_vlocal
         use m_psop, only: kbgen
         use m_psml, only: ps_HasLocalPotential
         use m_psml, only: ps_HasProjectors
@@ -535,39 +534,16 @@
              endif
 
              if (use_psml_vlocal) then
-                call get_psml_vlocal(basp%psml_handle,atm_label,
-     $                               rofi,nrval,Zval,vlocal,
-     $                               vlocal_type,
-     $                               got_chlocal,chlocal,nchloc)
+                call get_psml_vlocal_chlocal(basp%psml_handle,is,
+     $                               rofi,drdi,nrval,Zval,vlocal,
+     $                               chlocal,nchloc)
 
                 if (write_ion_plot_files) then
                    call file_out(nrval,rofi,vlocal,
      .                  trim(global_label)//".Vlocal_psml")
-                endif
-
-                if (got_chlocal) then
-                   ! We got the local charge from the psml file
-                else   
-
-                ! We need to reconstruct the chlocal from vlocal
-                ! This is not completely trivial
-
-                use_charge_cutoff = .true.
-                quadratic = .true.   ! shape of chlocal near the origin
-                                     ! we do not really know, except that
-                                     ! in the case of a "siesta-fit"
-                                     ! chlocal is not quadratic, and 
-                                     ! Siesta uses the "vlocal" cutoff.
-
-                if (trim(vlocal_type)=="siesta-fit") then
-                   use_charge_cutoff = .false.
-                   quadratic = .false.
-                endif
-
-                call chlocal_from_vlocal(rofi, vlocal, drdi,
-     $                         s, a, nrval,
-     $                         Zval, nchloc, chlocal,
-     $                         use_charge_cutoff,quadratic)
+                   call file_out(nrval,rofi,chlocal,
+     .                  trim(global_label)//".Chlocal_psml")
+                endif
                 !
                 ! Sanity check: re-compute Vlocal from chlocal
                 ! using the standard routine, and output to
@@ -582,9 +558,6 @@
      .                  trim(global_label)//".Vlocal_from_chlocal")
                 endif
 
-                endif  ! got_chlocal
-
-                !
              else
 
                 force_chlocal_method =
@@ -606,23 +579,18 @@
      $                         fit_3derivs,
      $                         use_charge_cutoff,
      $                         vlocal_type)
+
+
              endif
 
 ! 
 ! Save local-pseudopotential charge
 !  
-            Rchloc = rofi(nchloc)
-            ! This comment is misleading. rchloc is the
-            ! working cutoff for the place at which vlocal
-            ! gets the Coulomb tail, at least when using the
-            ! "vlocal as fit" routine. rchloc has the stated meaning
-            ! only if vlocal is generated from the localized 
-            ! charge distribution
-
-            write(6,'(2a,f10.5)') 'atom: Maximum radius for' ,
-     .        ' 4*pi*r*r*local-pseudopot. charge ',Rchloc
-
-            call comlocal(is,a,b,rofi,chlocal,nchloc,flting)
+             Rchloc = rofi(nchloc)
+             write(6,'(2a,f10.5)') 'atom: Maximum radius for' ,
+     .            'chloc: ',Rchloc
+
+             call comlocal(is,a,b,rofi,chlocal,nchloc,flting)
 !
 !------------------------------------------------------------------
 !new: Save vlocal (actually r*vlocal +2*Zval)
@@ -634,7 +602,7 @@
 !  Actually, eps=1.0e-5 in the "vlocal as fit" routine...
 !
             do ir = nrval,2,-1
-              if (abs(red_vlocal(ir)) .gt. 1.0e-4_dp) then
+              if (abs(red_vlocal(ir)) .gt. 1.0e-5_dp) then
                 nvlocal = ir + 1
                 exit
               endif
@@ -694,7 +662,6 @@
             nchloc = 0
             call comlocal(is,a,b,rofi,chlocal,nchloc,flting)
             nvlocal = 0
-            call comlocal(is,a,b,rofi,red_vlocal,nvlocal,flting)
             call com_vlocal(is,a,b,rofi,red_vlocal,nvlocal,
      .                      zval,flting)
 ! 
@@ -2477,24 +2444,31 @@
           
         end subroutine read_vps
 !
-      subroutine get_psml_vlocal(ps,atm_label,rofi,nrval,Zval,
-     $                           vlocal,vlocal_type,
-     $                           got_chlocal,chlocal,nchloc)
+      subroutine get_psml_vlocal_chlocal(ps,is,rofi,drdi,nrval,
+     $                                   Zval,vlocal,chlocal,nchloc)
+
+      !! Extracts Vlocal from PSML file and computes Chlocal
+      !! by computing its Laplacian
       
       use m_psml, psml_t => ps_t
 
       type(psml_t), intent(in)      :: ps         ! psml handle
-      character(len=*), intent(in)  :: atm_label
+      integer, intent(in)           :: is
       real(dp), intent(in)          :: rofi(:)
+      real(dp), intent(in)          :: drdi(:)
       integer, intent(in)           :: nrval
       real(dp), intent(in)          :: Zval
       real(dp), intent(out)         :: vlocal(:)
-      character(len=*), intent(out) :: vlocal_type
-      logical, intent(out)          :: got_chlocal
       real(dp), intent(out)         :: chlocal(:)
       integer, intent(out)          :: nchloc
 
-      integer  :: ir
+      integer  :: ir, status
+      character(len=40) :: vlocal_type
+      logical :: got_chlocal
+      character(len=50) :: value
+      real(dp)          :: rchloc
+
+      type(ps_annotation_t)                :: annotation
       
       if (abs(ps_ZPseudo(ps)-Zval) > 1.e-8_dp) then
          call die("Zval mismatch in psml file")
@@ -2510,29 +2484,295 @@
       enddo
 
       vlocal_type = ps_LocalPotential_Type(ps)
-      write(6,"(a)") "Got Vlocal (" // trim(vlocal_type) //
-     $                ") from " // trim(atm_label)//" psml data"
-
+      write(6,"(a)") "Got Vlocal (" // trim(vlocal_type)
+     $               // ") from psml data"
+
+!     Extraction of chlocal
+
+      ! Try to get chlocal from the PSML file
+      
       got_chlocal = .false.
       if (ps_HasLocalCharge(ps)) then
-         write(6,"(a)") "Got Chlocal from " //
-     $                   trim(atm_label)//" psml data"
-         got_chlocal = .true.
-         do ir = 1, nrval
-            chlocal(ir) = ps_LocalCharge_Value(ps,rofi(ir))
-         enddo
-         ! Compute nchloc, assuming proper generation of local charge,
-         ! during which the tail is set to zero.
-         do ir = nrval, 1, -1
-            if (abs(chlocal(ir)) > 0.0_dp) exit 
-         enddo
-         nchloc = ir + 1
-         write(6,"(a,i4,f10.6)") "nchloc from abs(chloc)>0: ",
-     $        nchloc, rofi(nchloc)
-      endif
-
-      end subroutine get_psml_vlocal
-
+
+         annotation = ps_GetAnnotation(ps,"local-potential")
+         call get_annotation_value(annotation,"chlocal-cutoff",
+     $                             value,status)
+
+         if (status == 0) then
+
+            write(6,"(a)") "Got Chlocal from " //
+     $           " psml data"
+         
+            do ir = 1, nrval
+               chlocal(ir) = ps_LocalCharge_Value(ps,rofi(ir))
+            enddo
+            ! Get the chlocal cutoff from PSML file
+            read(value,*) rchloc
+
+            do ir = 1, nrval
+               if (rofi(ir) > (rchloc + 1.0e-6_dp)) exit
+            enddo
+            nchloc = ir - 1
+            write(6,*) "rchloc from  annotation, nchloc: ",
+     $           rchloc, nchloc
+
+            got_chlocal = .true.
+            
+         elseif (fdf_get("psml.chlocal.trust.tail",.true.)) then
+
+            ! Compute nchloc, assuming proper generation of local charge,
+            ! during which the tail is set to zero.
+            ! NOTE: The interpolator will return non-zero values for points
+            ! beyond the cutoff, particularly if using high orders of interpolation
+
+            ! Possibly use a lower order of interpolation here,
+            ! at least near the tail (to be implemented)
+            do ir = 1, nrval
+               chlocal(ir) = ps_LocalCharge_Value(ps,rofi(ir))
+            enddo
+            do ir = nrval, 1, -1
+               if (abs(chlocal(ir)) > 0.0_dp) exit 
+            enddo
+            nchloc = ir + 1
+            write(6,"(a)") "Got Chlocal from " //
+     $           " psml data"
+            write(6,"(a,i4,f10.6)") "nchloc from abs(chloc)>0: ",
+     $           nchloc, rofi(nchloc)
+            got_chlocal = .true.
+
+         endif
+         
+      endif
+
+      ! If we could not get the data from the PSML file, we
+      ! have to construct chlocal from the local potential
+
+      if (.not. got_chlocal) then
+         call chlocal_from_vlocal(ps,nrval,rofi,drdi,vlocal,Zval,
+     $                            chlocal,nchloc)
+      endif
+      
+      end subroutine get_psml_vlocal_chlocal
+
+      subroutine chlocal_from_vlocal(ps,nrval,rofi,drdi,vlocal,Zval,
+     $                               chlocal,nchloc)
+
+      ! This routine computes the "local charge density" chlocal
+      ! which would produce Vlocal electrostatically
+      ! Use Poisson's equation:
+      !
+      !  Laplacian(Vlocal) = - 4 pi * chlocal   (Hartree units)
+
+      use m_hamann, only: derivs, dpnint
+      use m_psml, psml_t => ps_t
+      
+      type(psml_t), intent(in)      :: ps ! psml handle
+      real(dp), intent(in)          :: rofi(:)
+      real(dp), intent(in)          :: drdi(:)
+      integer, intent(in)           :: nrval
+      real(dp), intent(in)          :: Zval
+      real(dp), intent(in)          :: vlocal(:)
+      real(dp), intent(out)         :: chlocal(:)
+      integer, intent(out)          :: nchloc
+
+      integer  :: ir, i, mmax, n0, npts, nrange
+      integer  :: nchloc_charge, nchloc_vlocal
+      integer  :: poly_order_rlin, poly_order_rofi
+      character(len=40) :: vlocal_type
+      
+      real(dp) :: qtot, r, g2, charge, al, rr1, delta
+      real(dp) :: rcut_chloc, exp_al, r0
+      real(dp), dimension(:), allocatable :: vl, vlp, vlpp, vllap
+      real(dp), dimension(:), allocatable :: rr, ch, rlin, chlocal_rlin
+      real(dp), parameter :: pi = 3.141592653589793_dp
+
+      real(dp), parameter  :: eps_vlocal=1.0e-5_dp
+      real(dp), parameter  :: eps_charge=1.0e-4_dp ! To match
+
+      logical :: use_charge_cutoff
+
+      ! Heuristics for parameters
+
+      vlocal_type = ps_LocalPotential_Type(ps)
+      select case (trim(vlocal_type))
+        case ("siesta-fit")
+           use_charge_cutoff = fdf_boolean(
+     $          "use-charge-cutoff-for-vlocal-fit",.false.)
+           !
+           r0 = fdf_get("psml.chlocal.build.r0",0.004_dp)
+           delta = fdf_get("psml.chlocal.build.delta",0.005_dp)
+           poly_order_rlin =
+     $          fdf_get("psml.chlocal.build.poly_order_rlin",4)
+        case ("siesta-charge")
+           use_charge_cutoff = .true.
+           !
+           r0 = fdf_get("psml.chlocal.build.r0",0.009_dp)
+           delta = fdf_get("psml.chlocal.build.delta",0.01_dp)
+           poly_order_rlin =
+     $          fdf_get("psml.chlocal.build.poly_order_rlin",3)
+        case default
+
+           ! PSML files produced by other codes
+           r0 = fdf_get("psml.chlocal.build.r0",0.004_dp)
+           delta = fdf_get("psml.chlocal.build.delta",0.005_dp)
+           poly_order_rlin =
+     $          fdf_get("psml.chlocal.build.poly_order_rlin",4)
+           use_charge_cutoff =
+     $           fdf_boolean("use-charge-cutoff-for-vlocal-fit",.false.)
+        end select
+
+
+!     Set up reference grid in the manner of Don Hamann
+!     so that we can use his 'derivs' routine below
+!     Any grid would do, as long as the proper drdi and
+!     d^2r/di^2 is used.
+
+      ! al = log(1.012_dp)       ! spacing factor
+      !rr1 = 0.0005_dp / Z       ! first point (r(1))
+      ! make them larger
+      rr1 = fdf_get("psml.chlocal.build.rr1",0.001_dp)
+      exp_al = fdf_get("psml.chlocal.build.exp_al",1.012_dp)
+      al = log(exp_al)       ! spacing factor
+      mmax = log(rofi(nrval)/rr1)/al ! range of points
+
+      ! First point to keep
+      if (r0 <= rr1) call die("psml: chlocal build: r0 < rr1")
+      
+      allocate(rr(mmax),vl(mmax))
+      do i = 1, mmax
+         rr(i) = rr1 * exp(al*(i-1))
+         vl(i) = 2.0_dp * ps_LocalPotential_Value(ps,rr(i))
+      enddo
+
+      allocate(vlp(mmax),vlpp(mmax),vllap(mmax))
+      allocate(ch(mmax))
+
+      ! Compute laplacian by finite differences
+      call derivs(mmax,vl,al,0.0_dp,rr,vlp,vlpp,vllap)
+      ch(:) = - vllap(:) / (8.0_dp*pi) ! Rydberg units
+
+      call file_out(mmax,rr,ch,
+     .     trim(global_label)//".Chlocal_rr_psml")
+
+
+      ! Now interpolate first into linear grid, using
+      ! the points from r0 onwards
+      n0 = log(r0/rr1)/al       ! range of points
+      npts= 2 + rofi(nrval)/delta   ! overkill. will have to reduce range
+      allocate(rlin(npts))
+      do i = 1, npts
+         rlin(i) = delta*(i-1)
+      enddo
+
+      allocate(chlocal_rlin(npts))
+      chlocal_rlin(:) = 0.0_dp
+      ! to avoid out-of-range errors in interp routine
+      nrange = log(rr(mmax)/rr1)/al - 2  
+      call dpnint(rr(n0),ch(n0),mmax-n0+1,rlin,chlocal_rlin,
+     $            nrange,poly_order=poly_order_rlin)
+      call file_out(npts,rlin,chlocal_rlin,
+     .     trim(global_label)//".Chlocal_rlin_psml")
+
+      ! Now interpolate into Siesta's grid
+      chlocal(:) = 0.0_dp
+      poly_order_rofi =
+     $     fdf_get("psml.chlocal.build.poly_order_rofi",7)
+      call dpnint(rlin,chlocal_rlin,npts,rofi,chlocal,
+     $     nrval-20,poly_order=poly_order_rofi)
+
+      call file_out(nrval,rofi,chlocal,
+     .     trim(global_label)//".Chlocal_rofi_psml")
+
+      deallocate(rlin, chlocal_rlin)
+      deallocate(rr, vl, ch, vlp, vlpp, vllap)
+      
+      ! Compute chlocal cutoff
+      ! This section tries to keep compatibility with Siesta's behavior
+      ! for its own vlocal/chlocal
+
+
+        if (use_charge_cutoff) then           
+           ! Psop's vlocals for the 'siesta-charge' option
+           ! are cut off at 1.1*rchloc... so it is hopeless
+           ! to try to reproduce exactly the behavior here.
+           ! It would be better to dampen off vlocal in all cases
+
+           qtot = 0.0_dp
+           do ir=1,nrval
+              r = rofi(ir)
+              charge = 4*pi*r*r*chlocal(ir)*drdi(ir)
+              qtot = qtot - charge  ! minus sign for cosmetics in output
+           enddo
+           !write(6,*) "qtot in whole range of chlocal: ", qtot
+
+           !     The "charge" option for cutoff is
+           !     based on "smallness" of the charge itself
+           do ir = nrval, 1, -1
+              r = rofi(ir)
+              chlocal(ir) = zval*chlocal(ir)/qtot
+              charge = 4*pi*r*r*chlocal(ir)
+              if (abs(charge) .gt. eps_charge) then
+                 nchloc_charge = ir + 1
+                 exit
+              endif
+           enddo
+           
+           rcut_chloc = rofi(nchloc_charge)
+           write(6,"(a,f10.6)") "Choosing charge chloc cutoff:",
+     $          rcut_chloc
+           nchloc = nchloc_charge
+
+        else
+
+!     "vlocal" option for cutoff
+!     This sets the cutoff point for chlocal 
+!     as that in which Vlocal is close to
+!     -Z/r (see test inside the loop).
+
+           ! This test is not very robust. If Vlocal crosses Z/r
+           ! at some point, the loop will end too soon.
+           ! do ir=1,nrval-1
+           !              g2=vlocal(ir)*rofi(ir)
+           !   if (abs(g2+2.0_dp*zval).lt.eps_vlocal) exit
+           ! enddo
+           ! "nchloc-1" is used below as the effective point...
+           ! This is historical usage.
+           ! nchloc_vlocal = ir          
+
+           ! This is more robust
+           do ir=nrval,1,-1
+              g2=vlocal(ir)*rofi(ir)
+              if (abs(g2+2.0_dp*zval).ge.eps_vlocal) exit
+           enddo
+           ! "nchloc-1" is used below as the effective point...
+           ! This is historical usage.
+           nchloc_vlocal = ir + 1
+
+           rcut_chloc = rofi(nchloc_vlocal)
+           write(6,"(a,f10.6)") "Choosing vlocal chloc cutoff:",
+     $          rcut_chloc
+           nchloc = nchloc_vlocal
+
+           ! Note the different normalization here
+           ! Compute qtot only up to nchloc
+           qtot = 0.0_dp
+           do ir=1,nchloc-1
+              r = rofi(ir)
+              charge = 4*pi*r*r*chlocal(ir)*drdi(ir)
+              qtot = qtot - charge
+           enddo
+           write(6,"(a,f14.8)") "qtot up to nchloc:", qtot
+
+           do ir=1,nchloc-1
+              chlocal(ir)=zval*chlocal(ir)/qtot
+           enddo  
+           do ir=nchloc,nrval
+              chlocal(ir)=0.0_dp
+           enddo 
+
+        endif
+      end subroutine chlocal_from_vlocal
+      
       subroutine get_psml_kbprojs(is,ps,atm_label,a,b,rofi,nrval,Zval,
      $                            lmxkb_true,nkb)
       use m_psml, psml_t => ps_t

=== added file 'Src/hamann.f90'
--- Src/hamann.f90	1970-01-01 00:00:00 +0000
+++ Src/hamann.f90	2017-02-15 10:54:34 +0000
@@ -0,0 +1,245 @@
+module m_hamann
+  public :: derivs, dpnint
+  private
+
+  CONTAINS
+!
+! Copyright (c) 1989-2016 by D. R. Hamann, Mat-Sim Research LLC and Rutgers
+! University
+!
+! 
+! This program is free software: you can redistribute it and/or modify
+! it under the terms of the GNU General Public License as published by
+! the Free Software Foundation, either version 3 of the License, or
+! (at your option) any later version.
+! 
+! This program is distributed in the hope that it will be useful,
+! but WITHOUT ANY WARRANTY; without even the implied warranty of
+! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+! GNU General Public License for more details.
+! 
+! You should have received a copy of the GNU General Public License
+! along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+! Routines taken from Don Hamann's oncvpsp package
+
+subroutine derivs(mmax, f, a, b, rr, dpr, dppr, dlap)
+
+  ! Computes the first and second derivatives,
+  ! and the laplacian 1/r d^2(rf)/dr^2  of a
+  ! function f defined on a log grid of the
+  ! form r(i) = b * [ exp( a*(i-1) ) - 1]
+  !
+  ! for which dr/di = a(r+b)
+  !
+  ! This routine will work also for Hamann-style
+  ! grids of the form
+  
+  ! r(i) = r1 * exp( a*(i-1) ) 
+  !
+  ! if b is formally set to zero, since dr/di = a*r
+  ! in this case (even though r1 (=b) is not zero, obviously)
+  
+  ! Adapted from a subroutine by Don Hamann
+  ! in the oncvpsp package. 
+ 
+ implicit none
+ integer, parameter :: dp=kind(1.0d0)
+ 
+ integer, intent(in) :: mmax
+ real(dp), intent(in) :: a, b
+ real(dp), intent(in) :: rr(mmax)
+ real(dp), intent(in) :: f(mmax)
+ real(dp), intent(out) :: dpr(mmax), dppr(mmax), dlap(mmax)
+ 
+! local vars
+ integer :: i
+ real(dp) :: drdi
+ real(dp) :: dpn(mmax), dppn(mmax)
+ real(dp) :: c11,c12,c13,c14,c15
+ real(dp) :: c21,c22,c23,c24,c25
+ 
+ c11 =   2.0d0 / 24.0d0
+ c12 = -16.0d0 / 24.0d0
+ c13 =   0.0d0 / 24.0d0
+ c14 =  16.0d0 / 24.0d0
+ c15 =  -2.0d0 / 24.0d0
+!
+ c21 =   -1.0d0 / 12.0d0
+ c22 =   16.0d0 / 12.0d0
+ c23 =  -30.0d0 / 12.0d0
+ c24 =   16.0d0 / 12.0d0
+ c25 =   -1.0d0 / 12.0d0
+!
+! n derivatives of d
+!     
+ i=1
+ dpn(i) = -25.d0/12.d0*f(i) +4.d0*f(i+1) -3.d0*f(i+2) &
+&         +4.d0/3.d0*f(i+3) -1.d0/4.d0*f(i+4)
+ dppn(i) = 15.d0/4.d0*f(i) -77.d0/6.d0*f(i+1) +107.d0/6.d0*f(i+2) &
+&         -13.d0*f(i+3) +61.d0/12.d0*f(i+4) -5.d0/6.d0*f(i+5)
+ i=2
+ dpn(i) = -25.d0/12.d0*f(i) +4.d0*f(i+1) -3.d0*f(i+2)  &
+&         +4.d0/3.d0*f(i+3) -1.d0/4.d0*f(i+4)
+ dppn(i) = 15.d0/4.d0*f(i) -77.d0/6.d0*f(i+1) +107.d0/6.d0*f(i+2) &
+&         -13.d0*f(i+3) +61.d0/12.d0*f(i+4) -5.d0/6.d0*f(i+5)
+ 
+ do i = 3, mmax - 2
+   dpn(i) =  c11*f(i-2) + c12*f(i-1) + c14*f(i+1) + c15*f(i+2)
+   dppn(i) = c21*f(i-2) + c22*f(i-1) + c23*f(i)   + c24*f(i+1) &
+&           +c25*f(i+2)
+ end do
+ 
+ i=mmax-1
+ dpn(i) = +25.d0/12.d0*f(i) -4.d0*f(i-1) +3.d0*f(i-2) &
+&         -4.d0/3.d0*f(i-3) +1.d0/4.d0*f(i-4)
+ dppn(i) = -15.d0/4.d0*f(i) +77.d0/6.d0*f(i-1) -107.d0/6.d0*f(i-2) &
+&          +13.d0*f(i-3) -61.d0/12.d0*f(i-4) +5.d0/6.d0*f(i-5)
+ i=mmax
+ dpn(i) = +25.d0/12.d0*f(i) -4.d0*f(i-1) +3.d0*f(i-2) &
+&         -4.d0/3.d0*f(i-3) +1.d0/4.d0*f(i-4)
+ dppn(i) = -15.d0/4.d0*f(i) +77.d0/6.d0*f(i-1) -107.d0/6.d0*f(i-2) &
+&          +13.d0*f(i-3) -61.d0/12.d0*f(i-4) +5.d0/6.d0*f(i-5)
+ 
+!
+! r derivatives of d
+!
+ do i = 1, mmax
+   drdi = a * (rr(i) + b)
+   dpr(i) = dpn(i) / drdi
+   dppr(i) = (dppn(i) - a * dpn(i)) / (drdi)**2
+   dlap(i) = (dppn(i) + a * dpn(i)) / (drdi)**2
+ end do
+ 
+end subroutine derivs
+
+
+subroutine dpnint(xx, yy, nn, tt, ss, mm, poly_order)
+
+! local polynomial interpolation of data yy on nn points xx
+! giving values ss on mm points tt
+! npoly sets order of polynomial
+! xx must be ordered in ascending order
+! output mm interpolated values ss on points tt
+
+ implicit none
+
+ integer, parameter :: dp=kind(1.0d0)
+
+!Input variables
+ real(dp) ::  xx(*),yy(*),tt(*),ss(*)
+ integer nn,mm
+ integer, optional :: poly_order
+
+!Local variables
+ real(dp) :: sum,term,zz
+ integer ii,imin,imax,iprod,iy,istart,jj,kk
+ integer npoly
+
+! set order of polynomial
+! integer, parameter :: npoly=7
+
+ if (present(poly_order)) then
+    npoly = poly_order
+ else
+    npoly = 7
+ endif
+ 
+ if(nn<npoly+1) then
+   write(6,'(/a,i6,a,i4)') 'dpnint: interpolation error, n=', &
+&       nn,'< npoly=',npoly
+   stop
+ end if
+
+! note: output point 1 is skipped in this version because of special
+! properties of pp data (ie., log grid)
+! this point receives special treatment (see below)
+
+ ss(1:mm)=0.0d0
+ imin = 1
+ do jj = 2, mm
+   if(tt(jj)<xx(1)) then
+     write(6,'(/a)') 'dp3int: interpolation error - out of range'
+     stop
+   end if
+   if(tt(jj)>xx(nn)) then
+     write(6,'(/a)') 'dpnint: interpolation error - out of range'
+     stop
+   end if
+
+! interval halving search for xx(ii) points bracketing tt(jj)
+   if(jj>2) then
+     if(tt(jj)<tt(jj-1)) imin=1
+   end if
+   imin = 1
+   imax = nn
+   do kk = 1, nn
+     ii = (imin + imax) / 2
+     if(tt(jj)>xx(ii)) then
+       imin = ii
+     else
+       imax = ii
+     end if
+     if(imax - imin .eq. 1) then
+       exit
+     end if
+   end do
+
+
+   zz=tt(jj)
+
+   if(mod(npoly,2)==1) then
+    istart=imin-npoly/2
+   else if(zz-xx(imin) < xx(imax)-zz) then
+     istart=imin-npoly/2
+   else
+     istart=imax-npoly/2
+   end if
+
+   istart = min(istart, nn - npoly)
+   istart = max(istart, 1)
+
+   sum=0.0d0
+   do iy=istart,istart+npoly
+    if(yy(iy)==0.0d0) cycle
+    term=yy(iy)
+    do iprod=istart, istart+npoly
+     if(iprod==iy) cycle
+     term=term*(zz-xx(iprod))/(xx(iy)-xx(iprod))
+    end do
+    sum=sum+term
+   end do
+   ss(jj)=sum
+
+! special treatment for the origin
+! Do order npoly EXTRAPOLATION to the origin using the points inerpolated
+! on the linear grid rather than the log grid, since this represents an
+! extrapolation of 1 grid point.  Exrapolation from the innermost points
+! of the log grid would represent a huge extrapolation, and round-off
+! error would not be acceptable If the fitted function is a polynomial
+! of order npoly or less, this is exact.
+
+  if(tt(1)==0.0d0) then
+
+   istart=2
+   zz=0.0d0
+
+   sum=0.0d0
+   do iy=istart,istart+npoly
+    if(ss(iy)==0.0d0) cycle
+    term=ss(iy)
+    do iprod=istart, istart+npoly
+     if(iprod==iy) cycle
+     term=term*(zz-tt(iprod))/(tt(iy)-tt(iprod))
+    end do
+    sum=sum+term
+   end do
+   ss(1)=sum
+
+  end if
+
+ end do
+ return
+ end subroutine dpnint
+
+end module m_hamann

=== modified file 'Src/ncps/src/m_ncps_reader.f'
--- Src/ncps/src/m_ncps_reader.f	2015-11-25 17:03:59 +0000
+++ Src/ncps/src/m_ncps_reader.f	2017-02-15 10:54:34 +0000
@@ -21,6 +21,7 @@
         use m_ncps_froyen_reader,  only: pseudo_reparametrize
         use m_ncps_writers,  only: pseudo_write_formatted
         use m_psml,                only: psml_t => ps_t
+        use m_psml,                only: ps_GetUUID
 
         character(len=*), intent(in)   :: label
         type(pseudopotential_t)        :: p
@@ -82,6 +83,7 @@
      .                'Reading pseudopotential from: ', trim(fname)
                  call pseudo_read_psml(fname,p,psml_handle,
      $                                 reparametrize,a,b,rmax)
+                 write(6,"(a)") "PSML uuid: " // ps_GetUUID(psml_handle)
                  has_psml_ps = .true.
               else
                  write(6,'(2a,a)') 'pseudo_read: ERROR: ',

=== removed file 'Src/psoplib/src/flib_spline.f90'
--- Src/psoplib/src/flib_spline.f90	2015-06-09 13:34:25 +0000
+++ Src/psoplib/src/flib_spline.f90	1970-01-01 00:00:00 +0000
@@ -1,257 +0,0 @@
-module flib_spline
-!
-! Spline interpolation, based on code in "Numerical Recipes"
-!
-
-implicit none
-
-integer, parameter, private :: dp = selected_real_kind(14,100)
-integer, parameter, private :: sp = selected_real_kind(5,10)
-
-private
-
-public :: generate_spline
-interface generate_spline
-  module procedure generate_spline_sp
-  module procedure generate_spline_dp
-end interface generate_spline
-
-public :: evaluate_spline
-interface evaluate_spline
-  module procedure evaluate_spline_sp
-  module procedure evaluate_spline_dp
-end interface evaluate_spline
-
-
-private :: generate_spline_sp
-private :: generate_spline_dp
-private :: evaluate_spline_sp
-private :: evaluate_spline_dp
-
-CONTAINS  !=================
-
-SUBROUTINE generate_spline_sp(X,Y,N,Y2,YP1,YPN,stat)
-!
-! Given arrays x and y of size n, this routine computes
-! an array y2 holding information about the second derivative
-! of the interpolating spline. YP1 and YPN, if present, are the
-! requested values of the first derivative of the spline at the
-! end points. If not given, a "natural" spline with zero second
-! derivative at the extremes is constructed.
-! The array y2 is needed to evaluate the spline, but it only needs
-! to be computed once.
-!
-integer, intent(in)                          :: n
-real(kind=sp), dimension(:), intent(in)  :: x, y
-real(kind=sp), dimension(:), intent(out) :: y2
-real(kind=sp), intent(in), optional      :: yp1, ypn
-integer, intent(out), optional               :: stat
-
-real(kind=sp)  ::  P,QN,SIG,UN
-INTEGER            ::  I,K
-integer            ::  flag
-
-real(kind=sp), parameter  :: zero = 0.0_sp, &
-                                 half = 0.5_sp, &
-                                 one  = 1.0_sp, &
-                                 two  = 2.0_sp, &
-                                 three= 3.0_sp, &
-                                 six  = 6.0_sp
-
-real(kind=sp), dimension(n)  ::   U    ! Automatic array
-
-!--------------------------------------------------------
-! Check that the nodes are different
-!
-flag = 0
-do i =2, n
-  if (x(i) == x(i-1)) then
-   flag	= -1
-   if (present(stat)) stat = flag
-   RETURN
-  endif
-enddo
-	
-IF (present(YP1)) THEN
-    Y2(1) = -half
-    U(1) = (three/ (X(2)-X(1)))* ((Y(2)-Y(1))/ (X(2)-X(1))-YP1)
-ELSE
-    Y2(1) = zero
-    U(1) = zero
-END IF
-
-DO I = 2,N - 1
-    SIG = (X(I)-X(I-1))/ (X(I+1)-X(I-1))
-    P = SIG*Y2(I-1) + two
-    Y2(I) = (SIG-one)/P
-    U(I) = ( six * ((Y(I+1)-Y(I))/ (X(I+1)-X(I))- (Y(I)-Y(I-1))/ &
-            (X(I)-X(I-1)))/ (X(I+1)-X(I-1))-SIG*U(I-1))/P
-enddo
-IF (present(YPN)) THEN
-    QN = half
-    UN = (three/(X(N)-X(N-1)))* (YPN - (Y(N)-Y(N-1))/ (X(N)-X(N-1)))
-ELSE
-    QN = zero
-    UN = zero
-END IF
-
-Y2(N) = (UN-QN*U(N-1))/ (QN*Y2(N-1) + one)
-DO K = N-1 , 1 , -1
-    Y2(K) = Y2(K)*Y2(K+1) + U(K)
-enddo
-
-if (present(stat)) stat = flag
-
-end subroutine generate_spline_sp
-
-!..............................................
-SUBROUTINE generate_spline_dp(X,Y,N,Y2,YP1,YPN,stat)
-!
-! Given arrays x and y of size n, this routine computes
-! an array y2 holding information about the second derivative
-! of the interpolating spline. YP1 and YPN, if present, are the
-! requested values of the first derivative of the spline at the
-! end points. If not given, a "natural" spline with zero second
-! derivative at the extremes is constructed.
-! The array y2 is needed to evaluate the spline, but it only needs
-! to be computed once.
-!
-integer, intent(in)                          :: n
-real(kind=dp), dimension(:), intent(in)  :: x, y
-real(kind=dp), dimension(:), intent(out) :: y2
-real(kind=dp), intent(in), optional      :: yp1, ypn
-integer, intent(out), optional               :: stat
-
-real(kind=dp)  ::  P,QN,SIG,UN
-INTEGER            ::  I,K
-integer            ::  flag
-
-real(kind=dp), parameter  :: zero = 0.0_dp, &
-                                 half = 0.5_dp, &
-                                 one  = 1.0_dp, &
-                                 two  = 2.0_dp, &
-                                 three= 3.0_dp, &
-                                 six  = 6.0_dp
-
-real(kind=dp), dimension(n)  ::   U    ! Automatic array
-
-!--------------------------------------------------------
-! Check that the nodes are different
-!
-flag = 0
-do i =2, n
-  if (x(i) == x(i-1)) then
-   flag	= -1
-   if (present(stat)) stat = flag
-   RETURN
-  endif
-enddo
-	
-IF (present(YP1)) THEN
-    Y2(1) = -half
-    U(1) = (three/ (X(2)-X(1)))* ((Y(2)-Y(1))/ (X(2)-X(1))-YP1)
-ELSE
-    Y2(1) = zero
-    U(1) = zero
-END IF
-
-DO I = 2,N - 1
-    SIG = (X(I)-X(I-1))/ (X(I+1)-X(I-1))
-    P = SIG*Y2(I-1) + two
-    Y2(I) = (SIG-one)/P
-    U(I) = ( six * ((Y(I+1)-Y(I))/ (X(I+1)-X(I))- (Y(I)-Y(I-1))/ &
-            (X(I)-X(I-1)))/ (X(I+1)-X(I-1))-SIG*U(I-1))/P
-enddo
-IF (present(YPN)) THEN
-    QN = half
-    UN = (three/(X(N)-X(N-1)))* (YPN - (Y(N)-Y(N-1))/ (X(N)-X(N-1)))
-ELSE
-    QN = zero
-    UN = zero
-END IF
-
-Y2(N) = (UN-QN*U(N-1))/ (QN*Y2(N-1) + one)
-DO K = N-1 , 1 , -1
-    Y2(K) = Y2(K)*Y2(K+1) + U(K)
-enddo
-
-if (present(stat)) stat = flag
-
-end subroutine generate_spline_dp
-
-!..............................................
-!------------------------------------------------
-SUBROUTINE evaluate_spline_sp(XA,YA,Y2A,N,X,Y)
-!
-! Given arrays xa and ya of size n, and an array y2a computed
-! previously by routine spline, this routine computes the value
-! at x of the interpolating spline. The value is returned in y.
-!
-integer, intent(in)                          :: n
-real(kind=sp), dimension(:), intent(in)  :: xa, ya, y2a
-real(kind=sp), intent(in)                :: x
-real(kind=sp), intent(out)               :: y
-
-
-real(kind=sp)    ::  A,B,H
-integer              ::  K,KHI,KLO
-
-KLO = 1
-KHI = N
-do
-   IF (KHI-KLO <= 1) exit
-   K = (KHI+KLO)/2
-   IF (XA(K) > X) THEN
-      KHI = K
-   ELSE
-      KLO = K
-   END IF
-enddo
-
-H = XA(KHI) - XA(KLO)
-
-A = (XA(KHI)-X)/H
-B = (X-XA(KLO))/H
-Y = A*YA(KLO) + B*YA(KHI) + ((A**3-A)*Y2A(KLO)+  &
-   (B**3-B)*Y2A(KHI))* (H**2)/6.0_sp
-
-end subroutine evaluate_spline_sp
-!..............................................
-SUBROUTINE evaluate_spline_dp(XA,YA,Y2A,N,X,Y)
-!
-! Given arrays xa and ya of size n, and an array y2a computed
-! previously by routine spline, this routine computes the value
-! at x of the interpolating spline. The value is returned in y.
-!
-integer, intent(in)                          :: n
-real(kind=dp), dimension(:), intent(in)  :: xa, ya, y2a
-real(kind=dp), intent(in)                :: x
-real(kind=dp), intent(out)               :: y
-
-
-real(kind=dp)    ::  A,B,H
-integer              ::  K,KHI,KLO
-
-KLO = 1
-KHI = N
-do
-   IF (KHI-KLO <= 1) exit
-   K = (KHI+KLO)/2
-   IF (XA(K) > X) THEN
-      KHI = K
-   ELSE
-      KLO = K
-   END IF
-enddo
-
-H = XA(KHI) - XA(KLO)
-
-A = (XA(KHI)-X)/H
-B = (X-XA(KLO))/H
-Y = A*YA(KLO) + B*YA(KHI) + ((A**3-A)*Y2A(KLO)+  &
-   (B**3-B)*Y2A(KHI))* (H**2)/6.0_dp
-
-end subroutine evaluate_spline_dp
-!..............................................
-!------------------------------------------------
-end module flib_spline

=== removed file 'Src/psoplib/src/m_interpol.F90'
--- Src/psoplib/src/m_interpol.F90	2015-06-09 13:34:25 +0000
+++ Src/psoplib/src/m_interpol.F90	1970-01-01 00:00:00 +0000
@@ -1,189 +0,0 @@
-module m_interpol
-
-implicit none
-
-!
-!  Implements simple polynomial interpolation
-!
-public :: interpolate
-private
-
-integer, parameter :: dp = selected_real_kind(10,100)
-
-CONTAINS
-
-subroutine interpolate(x,y,r,val,npoint,debug)
-real(dp), intent(in) :: x(:), y(:)
-real(dp), intent(in) :: r
-real(dp), intent(out):: val
-integer, intent(in)  :: npoint
-logical, intent(in), optional :: debug
-
-integer, save :: i0
-integer :: npts, nmin, nmax, nn, i
-!!integer, parameter :: npoint = 2  ! basis for interpolation order
-real(dp)  :: dy
-
-npts = size(x)
-if (size(y) /= npts) call die("x and y not conformable in interpolate")
-
-! Find closest point in x array so that x(i0) < r
-call hunt(x,npts,r,i0)
-!
-! Choose points to interpolate over.
-! At the extremes of the range we get quadratic interpolation
-! The maximum order is 2*npoint + 1 (cuartic polynomial)
-! It is in principle possible to extrapolate, but with reduced
-! order (and all the dangers pertaining to extrapolation!)
-!
-nmin=max(1,i0-npoint)
-nmax=min(npts,i0+npoint)
-nn=nmax-nmin+1
-!
-call polint(x(nmin:),y(nmin:),nn,r,val,dy)
-
-if (present(debug)) then
-   if (debug) then
-      print "(a,/,2g20.10,3i3,g20.10)", &
-          "r ,r-x(i0), i0, nmin, nmax, d: ", &
-           r, r-x(i0), i0, nmin, nmax, dy
-      do i=0, nn-1
-         print *, "x, y: ", x(nmin+i), y(nmin+i)
-      enddo
-   endif
-endif
-end subroutine interpolate
-
-      SUBROUTINE hunt(xx,n,x,jlo)
-      INTEGER jlo,n
-      REAL(dp), intent(in) ::  x,xx(n)
-
-      INTEGER inc,jhi,jm
-      LOGICAL ascnd
-      ascnd=xx(n).ge.xx(1)
-      if(jlo.le.0.or.jlo.gt.n)then
-        jlo=0
-        jhi=n+1
-        goto 3
-      endif
-      inc=1
-      if(x.ge.xx(jlo).eqv.ascnd)then
-1       jhi=jlo+inc
-        if(jhi.gt.n)then
-          jhi=n+1
-        else if(x.ge.xx(jhi).eqv.ascnd)then
-          jlo=jhi
-          inc=inc+inc
-          goto 1
-        endif
-      else
-        jhi=jlo
-2       jlo=jhi-inc
-        if(jlo.lt.1)then
-          jlo=0
-        else if(x.lt.xx(jlo).eqv.ascnd)then
-          jhi=jlo
-          inc=inc+inc
-          goto 2
-        endif
-      endif
-3     if(jhi-jlo.eq.1)then
-        if(x.eq.xx(n))jlo=n-1
-        if(x.eq.xx(1))jlo=1
-        return
-      endif
-      jm=(jhi+jlo)/2
-      if(x.ge.xx(jm).eqv.ascnd)then
-        jlo=jm
-      else
-        jhi=jm
-      endif
-      goto 3
-    END SUBROUTINE hunt
-!  (C) Copr. 1986-92 Numerical Recipes Software
-
-      SUBROUTINE POLINT(XA,YA,N,X,Y,DY) 
-!*****************************************************************
-! Polynomial interpolation. Modified and adapted to double 
-! precision from same routine of Numerical Recipes.
-! D. Sanchez-Portal, Oct. 1996
-!*****************************************************************
-! Input:
-!   real*8  XA(N) : x values of the function y(x) to interpolate
-!   real*8  YA(N) : y values of the function y(x) to interpolate
-!   integer N     : Number of data points
-!   real*8  X     : x value at which the interpolation is desired
-! Output:
-!   real*8  Y     : interpolated value of y(x) at X
-!   real*8  DY    : accuracy estimate
-!*****************************************************************
-
-      IMPLICIT NONE
-      INTEGER  :: N
-      REAL(dp) :: XA(N),YA(N), X, Y, DY
-
-      INTEGER  :: I, M, NS
-      REAL(dp) :: C(N), D(N), DEN, DIF, DIFT, HO, HP, W
-      REAL(dp), PARAMETER :: ZERO=0.D0
-
-      NS=1
-      DIF=ABS(X-XA(1))
-      DO I=1,N 
-        DIFT=ABS(X-XA(I))
-        IF (DIFT.LT.DIF) THEN
-          NS=I
-          DIF=DIFT
-        ENDIF
-        C(I)=YA(I)
-        D(I)=YA(I)
-      END DO ! I
-      Y=YA(NS)
-      NS=NS-1
-      DO M=1,N-1
-        DO I=1,N-M
-          HO=XA(I)-X
-          HP=XA(I+M)-X
-          W=C(I+1)-D(I)
-          DEN=HO-HP
-          IF (DEN.EQ.ZERO) call die('polint: ERROR. Two XAs are equal')
-          DEN=W/DEN
-          D(I)=HP*DEN
-          C(I)=HO*DEN
-        END DO ! I
-        IF (2*NS.LT.N-M) THEN
-          DY=C(NS+1)
-        ELSE
-          DY=D(NS)
-          NS=NS-1
-        ENDIF
-        Y=Y+DY
-      END DO ! M
-
-      END SUBROUTINE POLINT
-
-end module m_interpol
-
-#ifdef __TEST__
-program test_interp
-use m_interpol
-integer, parameter :: dp = selected_real_kind(10,100)
-real(dp) :: x(7) = (/ ((i-1)*0.15, i=1,7) /)
-real(dp) :: y(7)
-real(dp) :: xi, vi, v
-y = sin(x)
-do
-   print *, "Enter value x in [0,0.9]"
-   read *, xi
-   call interpolate(x,y,xi,vi,npoint=3,debug=.true.)
-   v = sin(xi)
-   print "(a,2f15.8,g20.10)", "Interp, true, diff: ", vi, v, (vi-v)
-enddo
-end program test_interp
-
-      subroutine die(str)
-      character(len=*), intent(in) :: str
-      write(*,*) str
-      STOP
-      end subroutine die
-
-#endif

=== modified file 'Src/psoplib/src/m_localgen.f'
--- Src/psoplib/src/m_localgen.f	2015-06-09 13:34:25 +0000
+++ Src/psoplib/src/m_localgen.f	2017-02-15 10:54:34 +0000
@@ -3,7 +3,7 @@
 
       implicit none
 
-      public :: compute_vlocal_chlocal, chlocal_from_vlocal
+      public :: compute_vlocal_chlocal
 
       private
 
@@ -319,17 +319,11 @@
         chlocal(1)= -rhor1* zval/qtot
 
         !
-        ! Test the reversibility
-        !
-        call ch_of_vlocal(rofi, vlocal, drdi, s, a,
-     $                    nrval, alt_chlocal,
-     $                    quadratic=.true.)
-
-        open(44,file="ch_ch.charge",form="formatted")
-        write(44,"(a)") "# r  chlocal_Siesta, computed"
+        open(44,file="chlocal.charge",form="formatted")
+        write(44,"(a)") "# r  chlocal_Siesta (raw)"
         do ir=2,nrval 
            r=rofi(ir)  
-           write(44,"(3f16.10)") r, chlocal(ir), alt_chlocal(ir)
+           write(44,"(2f16.10)") r, chlocal(ir)
         enddo
         close(44)
 
@@ -558,16 +552,11 @@
           endif
         enddo              
 
-        ! get simply chlocal with an alternative method
-        call ch_of_vlocal(rofi, vlocal, drdi, s, a,
-     $                    nrval, alt_chlocal,
-     $                    quadratic=.false.)
-
-        open(44,file="ch_ch.fit",form="formatted")
-        write(44,"(a)") "# r  chlocal_Siesta, computed"
+        open(44,file="chlocal.fit",form="formatted")
+        write(44,"(a)") "# r  chlocal_Siesta (raw)"
         do ir=2,nrval 
            r=rofi(ir)  
-           write(44,"(3f16.10)") r, chlocal(ir), alt_chlocal(ir)
+           write(44,"(2f16.10)") r, chlocal(ir)
         enddo
         close(44)
         
@@ -635,292 +624,6 @@
 
         end subroutine vlocal_as_fit
 
-      subroutine chlocal_from_vlocal(rofi, vlocal, drdi, s, a, nrval,
-     $                               Zval, nchloc, chlocal,
-     $                               use_charge_cutoff,quadratic)
-
-      ! This is a general version, which does not use
-      ! the details of the fit for r < rgauss
-      ! It should work for an arbitrary vlocal
-
-        real(dp), intent(in)    :: rofi(:), drdi(:), s(:), vlocal(:)
-        real(dp), intent(in)    :: a, Zval
-        integer,  intent(in)    :: nrval
-        real(dp), intent(out)   :: chlocal(:)
-        integer,  intent(out)   :: nchloc
-        ! Option for compatibility
-        logical, intent(in)  :: use_charge_cutoff
-        logical, intent(in)  :: quadratic
-
-        ! local variables
-
-        real(dp), parameter  :: eps=1.0d-5
-        real(dp), parameter  :: eps_charge=1.0d-4 ! To match
-        real(dp) :: qtot, charge
-        integer  :: ir
-        real(dp), parameter :: pi = 3.14159265358979323846_dp
-
-        integer :: status
-
-C     Once we have the local potential we define the 'local-pseudopotential 
-C     charge' which help us to calculate the electrostatic interation 
-C     between the ions
-
-
-        call ch_of_vlocal(rofi, vlocal, drdi, s, a,
-     $                  nrval, chlocal, quadratic)
-
-!
-!       This is the classic way of computing an effective cutoff
-!       for chlocal, but it is only a heuristic based on when
-!       rVlocal equals 2*Zval. There are other criteria, including
-!       a specific test for smallness of 4pi*r*r*chlocal, as in
-!       the "vlocal from a localized charge" routine
-!
-        do ir = 1, nrval
-           if (abs(rofi(ir)*vlocal(ir)+2.0_dp*zval).lt.eps) exit   !exit loop
-        enddo
-        nchloc = ir
-        write(6,"(a,i4,f10.6)") "nchloc from rV+2Z: ",
-     $       nchloc, rofi(nchloc)
-
-        if (use_charge_cutoff) then
-         !     Alternative way to compute nchloc,
-         !     used by Siesta when method="charge"
-           do ir = nrval, 1, -1
-              charge =  4*pi*rofi(ir)**2 * chlocal(ir)
-              if (abs(charge).gt.eps_charge) exit
-           enddo
-           nchloc=ir+1
-           write(6,"(a,i4,f10.6)") "nchloc from 4*pi*r*r*chloc: ",
-     $          nchloc, rofi(nchloc)
-        endif
-
-        qtot = 0.0_dp
-        do ir = 1, nchloc-1
-           qtot = qtot - 4*pi*rofi(ir)**2 * chlocal(ir) * drdi(ir)
-        enddo
-        print *, "qtot in chlocal_from_vlocal up to nchloc: ", qtot
-
-        do ir=1,nchloc-1
-          chlocal(ir)=zval*chlocal(ir)/qtot
-        enddo  
-        do ir=nchloc,nrval
-          chlocal(ir)=0.0_dp
-        enddo 
-
-        end subroutine chlocal_from_vlocal
-
-      subroutine ch_of_vlocal(rofi, vlocal, drdi, s, a,
-     $                        nrval, chlocal, quadratic)
-
-      use flib_spline
-      use m_interpol, only: interpolate
-
-      ! This is a general version, which
-      ! should work for an arbitrary vlocal
-
-      ! It uses some help from the user, if she knows that the
-      ! behavior of chlocal is quadratic near the origin
-
-        real(dp), intent(in)    :: rofi(:), drdi(:), s(:), vlocal(:)
-        real(dp), intent(in)    :: a
-        integer,  intent(in)    :: nrval
-        real(dp), intent(out)   :: chlocal(:)
-        logical, intent(in)     :: quadratic
-
-        ! local variables
-
-        real(dp) :: pi, r
-        real(dp) :: rmax, delta, a1, b1, x2, splval
-        real(dp) :: delta_1, factor
-        integer  :: ir, npts, ninitial, nstep
-
-        real(dp), allocatable :: f(:), f2(:)
-        real(dp), allocatable :: ralt(:), drd1(:), s1(:),
-     $                           chlocal_ralt(:)
-        real(dp), allocatable :: chlocal_ralt_spl(:)
-        real(dp), allocatable :: g(:), g2der(:), g2der_spl(:), ch2(:)
-        real(dp), allocatable :: xaux(:)
-
-        integer :: status
-
-C     Once we have the local potential we define the 'local-pseudopotential 
-C     charge' which help us to calculate the electrostatic interation 
-C     between the ions
-!
-!     Poisson's eq.:
-!
-!           1/r* d2(rV)/dr2 = -8*pi*rho
-!
-!     Important note:
-!   
-!     Near the origin, rho goes like -2*V'/r - V'', so V' must be zero at
-!     the origin in order for V to be rho-representable!
-!
-!     If V(r) = V_0 + a*r^2 + b*r^3 + c*r^4  near the origin,
-!
-!     8*pi*rho(r) = -6a - 18b*r -20c*r^2 ...
-!
-!     We could check:
-!
-!     1. Whether V' is indeed zero near the origin
-!     2. Try to estimate a (and maybe b) to help with the extrapolation
-!        of rho near the origin.
-!
-
-        pi=acos(-1.0_dp)        
-
-        allocate (f(nrval), f2(nrval))
-        do ir = 1, nrval
-           f(ir) = rofi(ir)*vlocal(ir)
-           write(44,*) rofi(ir), f(ir)
-        enddo
-
-        ! re-sample the range to avoid very small differences
-!        Example for linear grid:
-!        rmax = 10.0_dp
-!        delta= 0.0002_dp
-!        npts = rmax/delta + 1
-!        npts = 1000
-!        ----
-!        Empirically it is better to use a logarithmic grid, not so
-!        fine as the standard atomic one, and with reduced range.
-!        
-!        I want Rmax=10 au,
-         rmax = 10.0_dp
-!        Initial delta_r
-         delta_1 = 2e-4_dp
-!        expansion factor: 1 to 500:  1.e-1 at the end of the range
-         factor = 500.0_dp
-
-!        (note exchanged a, b with respect to Siesta usage...)
-!        We have, approximately:  exp(bN) = factor
-!                                 ab = delta_1
-!                                 a*exp(bN) = Rmax
-!        so
-!
-         a1 = rmax / factor
-         b1 = delta_1 / a1
-         npts = log(factor) / b1
-
-        allocate(ralt(npts), drd1(npts), s1(npts),
-     $           chlocal_ralt(npts))
-        allocate(g(npts), g2der(npts), ch2(npts))
-        allocate(g2der_spl(npts), chlocal_ralt_spl(npts))
-
-
-        ! Two ways of resampling, basically equivalent
-        ! Splines, and polynomial interpolation
-
-        call generate_spline(rofi,f,nrval,f2,stat=status)
-        if (status/=0) call die("error in generate_spline")
-
-        open(55,file="r.rV.rVspl",form="formatted")
-        write(55,"(a)") "# ralt, r*Vlocal (interp), r*Vlocal (spline)"
-        do ir = 1, npts
-           ralt(ir) = a1*(exp(b1*(ir-1)) -1)
-           drd1(ir) = a1*b1*(exp(b1*(ir-1)))
-           s1(ir) = sqrt(drd1(ir))
-!           ralt(ir) = (ir-1)*delta   ! for linear grid
-           call interpolate(rofi(1:nrval),f,ralt(ir),g(ir),npoint=2)
-           call evaluate_spline(rofi,f,f2,nrval,ralt(ir),splval)
-           write(55,*) ralt(ir), g(ir), splval
-        enddo
-        close(55)
-
-        ! Two ways of computing the second derivative
-        call compute_2nd_der(ralt,b1,drd1,s1,g,npts,g2der,g2der_spl)
-
-        ! Should we trust the second derivative for the points
-        ! near r=0? No.
-
-        open(55,file="r.ch.ch",form="formatted")
-        write(55,"(a)") "# ralt, chlocal_ralt_fd, chlocal_ralt_spline"
-        do ir = 2, npts
-           chlocal_ralt(ir) = - g2der(ir) / (ralt(ir)*8*pi)
-           chlocal_ralt_spl(ir) = - g2der_spl(ir) / (ralt(ir)*8*pi)
-           write(55,*) ralt(ir), chlocal_ralt(ir), chlocal_ralt_spl(ir)
-        enddo
-        close(55)
-
-        ! Now we have chlocal on the alternate grid
-        ! re-sample back to the original logarithmic grid
-
-        call generate_spline(ralt(2:npts),chlocal_ralt_spl(2:npts),
-     $                       npts-1,ch2,stat=status)
-        if (status/=0) call die("error in generate_spline")
-
-        if (quadratic) then
-           allocate(xaux(npts))
-           xaux(:) = ralt(:)**2
-        endif
-
-        ! Experimentally, it is better to use the spline data
-        !
-        do ir = 1, nrval
-           if (rofi(ir) > rmax) then
-              chlocal(ir) = 0.0_dp
-           else if (rofi(ir) > ralt(5)) then
-              call evaluate_spline(ralt(2:npts),
-     $              chlocal_ralt_spl(2:npts),ch2,npts-1,
-     $              rofi(ir),chlocal(ir))
-           else
-              ! The region near r=0 is tricky
-              ! We have to use some heuristics
-              if (quadratic) then
-                 ninitial = 4
-                 nstep = 2
-                 x2 = rofi(ir)**2
-                 call interpolate(xaux(ninitial:npts:nstep),
-     $                         chlocal_ralt_spl(ninitial:npts:nstep),
-     $                         x2,chlocal(ir),npoint=2)
-              else
-                 ninitial = 5
-                 nstep = 3
-                 call interpolate(ralt(ninitial:npts:nstep),
-     $                            chlocal_ralt_spl(ninitial:npts:nstep),
-     $                            rofi(ir),chlocal(ir),npoint=3)
-              endif
-           endif
-        enddo
-
-        CONTAINS
-
-        subroutine compute_2nd_der(ralt,b1,drd1,s1,g,npts,
-     $                             g2der,g2der_spl)
-        real(dp), intent(in) :: ralt(:), drd1(:), s1(:), g(:)
-        real(dp), intent(in) :: b1
-        integer, intent(in)  :: npts
-        real(dp), intent(out):: g2der(:)
-        real(dp), intent(out):: g2der_spl(:)
-
-        integer :: status, ir
-        real(dp) :: d2g, d2u, g1, g2, g3, a2b4
-
-        call generate_spline(ralt,g,npts,g2der_spl,stat=status)
-        if (status/=0) call die("error in generate_spline")
-
-        ! This section for finite-difference derivative
-        ! (it seems to have problems near the origin)
-
-        a2b4 = 0.25_dp * b1*b1  ! note exchange a-b with respect to Siesta
-
-        do ir = 2, npts-1
-           g1=g(ir-1)/s1(ir-1)
-           g2=g(ir)/s1(ir) 
-           g3=g(ir+1)/s1(ir+1)  
-               
-           d2g=g1+g3-2.0_dp*g2
-           d2u=d2g-a2b4*g2
-           g2der(ir) = d2u / (drd1(ir)*s1(ir))
-        enddo
-        g2der(npts) = 0.0_dp
-
-        end subroutine compute_2nd_der
-
-        end subroutine ch_of_vlocal
-
 !--------------------------------------------------------------
 !
 !      The famous "Vanderbilt generalized cutoff"

=== modified file 'Src/psoplib/src/m_psop.f90'
--- Src/psoplib/src/m_psop.f90	2015-06-09 13:34:25 +0000
+++ Src/psoplib/src/m_psop.f90	2017-02-15 10:54:34 +0000
@@ -1,6 +1,6 @@
 module m_psop
   use m_kbgen,    only: kbgen
-  use m_localgen, only: compute_vlocal_chlocal, chlocal_from_vlocal
+  use m_localgen, only: compute_vlocal_chlocal
   use psop_params, only: nkbmx, lmaxd, nrmax
   public
 end module m_psop

=== modified file 'Src/psoplib/src/makefile'
--- Src/psoplib/src/makefile	2015-06-09 13:34:25 +0000
+++ Src/psoplib/src/makefile	2017-02-15 10:54:34 +0000
@@ -15,7 +15,7 @@
 VPATH=.
 #
 OBJFILES= m_psop.o m_kbgen.o m_localgen.o schrodinger.o arw.o \
-          psop_params.o  flib_spline.o m_interpol.o
+          psop_params.o 
 #
 INCFLAGS=
 #
@@ -31,7 +31,6 @@
 #
 # DO NOT DELETE THIS LINE - used by make depend
 m_kbgen.o: psop_params.o schrodinger.o
-m_localgen.o: flib_spline.o m_interpol.o
 m_psop.o: m_kbgen.o m_localgen.o psop_params.o
 schrodinger.o: psop_params.o
 schrodinger_m.o: schrodinger.o

=== added file 'Tests/Pseudos/O.tm2-siesta-vnl.psml'
--- Tests/Pseudos/O.tm2-siesta-vnl.psml	1970-01-01 00:00:00 +0000
+++ Tests/Pseudos/O.tm2-siesta-vnl.psml	2017-02-15 10:54:34 +0000
@@ -0,0 +1,3212 @@
+<?xml version="1.0" encoding="UTF-8" ?>
+<psml version="1.0" energy_unit="hartree" length_unit="bohr"
+ uuid="5b3d2f40-ec64-11e6-64a7-41e7ddfb3ee3">
+<provenance creator="psop-1.01" date="2017-02-06">
+<annotation source-uuid="797d2750-e8a2-11e6-6686-48a1bdef027e"
+ command-line="/Users/ag/L/Siesta/psml-chlocal/Pseudo/vnl-operator/psop -l O.tm2.psml"
+ local-potential="inserted" nonlocal-projectors="inserted" />
+</provenance>
+<provenance creator="ATM4.1.0+rev-87" date=" 1-FEB-17">
+<input-file name="INP">
+<![CDATA[   pg      Oxygen
+        tm2  2.0
+ n=O  c=ca
+       0.0       0.0       0.0       0.0       0.0       0.0
+    1    4
+    2    0     2.00      0.00
+    2    1     4.00      0.00
+    3    2     0.00      0.00
+    4    3     0.00      0.00
+   1.15     1.15     1.15     1.15
+]]>
+</input-file>
+</provenance>
+<header atomic-label="O" z-pseudo="6" atomic-number="8"
+ flavor="Troullier-Martins" relativity="no" polarized="no" core-corrections="no">
+<exchange-correlation>
+<annotation atom-xc-code="ca" siesta-xc-type="LDA" siesta-xc-authors="CA" />
+<libxc-info number-of-functionals="2">
+<functional name="XC_LDA_X" type="XC_EXCHANGE" id="1" />
+<functional name="XC_LDA_C_PZ" type="XC_CORRELATION" id="9" />
+</libxc-info>
+</exchange-correlation>
+<valence-configuration total-valence-charge="6">
+<shell n="2" l="s" occupation="2" />
+<shell n="2" l="p" occupation="4" />
+</valence-configuration>
+</header>
+<grid npts="1030">
+<annotation type="log-atom" nrval="1030" scale="0.309844022083E-03"
+ step="0.125000000000E-01" />
+<grid-data>
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+  0.000000000000E+00  0.000000000000E+00
+</data>
+</radfunc>
+</proj>
+</nonlocal-projectors>
+</psml>

=== added file 'Tests/Pseudos/O.tm2.psml'
--- Tests/Pseudos/O.tm2.psml	1970-01-01 00:00:00 +0000
+++ Tests/Pseudos/O.tm2.psml	2017-02-15 10:54:34 +0000
@@ -0,0 +1,2677 @@
+<?xml version="1.0" encoding="UTF-8" ?>
+<psml version="1.0" energy_unit="hartree" length_unit="bohr"
+ uuid="797d2750-e8a2-11e6-6686-48a1bdef027e">
+<provenance creator="ATM4.1.0+rev-87" date=" 1-FEB-17">
+<input-file name="INP">
+<![CDATA[   pg      Oxygen
+        tm2  2.0
+ n=O  c=ca
+       0.0       0.0       0.0       0.0       0.0       0.0
+    1    4
+    2    0     2.00      0.00
+    2    1     4.00      0.00
+    3    2     0.00      0.00
+    4    3     0.00      0.00
+   1.15     1.15     1.15     1.15
+]]>
+</input-file>
+</provenance>
+<header atomic-label="O" atomic-number="8" z-pseudo="6"
+ flavor="Troullier-Martins" relativity="no" polarized="no" core-corrections="no">
+<exchange-correlation>
+<annotation atom-xc-code="ca" siesta-xc-type="LDA" siesta-xc-authors="CA" />
+<libxc-info number-of-functionals="2">
+<functional name="XC_LDA_X" type="XC_EXCHANGE" id="1" />
+<functional name="XC_LDA_C_PZ" type="XC_CORRELATION" id="9" />
+</libxc-info>
+</exchange-correlation>
+<valence-configuration total-valence-charge="6">
+<shell n="2" l="s" occupation="2" />
+<shell n="2" l="p" occupation="4" />
+</valence-configuration>
+</header>
+<grid npts="1030">
+<annotation type="log-atom" nrval="1030" scale="0.309844022083E-03"
+ step="0.125000000000E-01" />
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