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abinit-7.6.1_psp8.patch
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abinit-7.6.1_psp8.patch
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diff -rupN src/57_iopsp_parser/inpspheads.F90 src_new/57_iopsp_parser/inpspheads.F90
--- src/57_iopsp_parser/inpspheads.F90 2014-01-12 16:23:57.000000000 -0500
+++ src_new/57_iopsp_parser/inpspheads.F90 2014-02-13 09:09:47.000000000 -0500
@@ -75,7 +75,7 @@
!the n1xccc value will be given by n1xccc_default. Otherwise it is set to 0.
!scalars
integer,parameter :: n1xccc_default=2501
- integer :: ios
+ integer :: extension_switch,ios
integer :: idum,ii,ilmax,ipsp,ipsp_pawxml,lang,lmax,mmax,mpsang,n1xccc,nmesh,npsp_pawxml0
integer :: pspcod,pspso,test_paw,usexml, useupf !,,pspxc
real(dp) :: al,e990,e999,fchrg,qchrg,r1,rchrg,rr ! ,rp,rs
@@ -505,7 +505,13 @@
read (tmp_unit,*) rchrg,fchrg,qchrg
if (fchrg>1.d-15) pspheads(ipsp)%xccc=n1xccc_default
read(tmp_unit,*) nproj(0:lmax)
- pspso=0
+ read (tmp_unit,*) extension_switch
+ if(extension_switch==2) then
+ pspso=2
+ read(tmp_unit,*) nprojso(1:lmax)
+ else
+ pspso=0
+ end if
pspheads(ipsp)%pspso=pspso
else if(pspcod==9)then
diff -rupN src/65_psp/interfaces_65_psp.F90 src_new/65_psp/interfaces_65_psp.F90
--- src/65_psp/interfaces_65_psp.F90 2014-01-12 16:27:11.000000000 -0500
+++ src_new/65_psp/interfaces_65_psp.F90 2014-02-13 09:09:47.000000000 -0500
@@ -708,8 +708,8 @@ interface
end interface
interface
- subroutine psp8in(ekb,epsatm,ffspl,indlmn,lloc,lmax,lmnmax,lnmax,&
- & mmax,mpsang,mqgrid,nproj,n1xccc,qchrg,qgrid,&
+ subroutine psp8in(ekb,epsatm,ffspl,indlmn,lloc,lmax,lmnmax,lnmax,&
+ & mmax,mpsang,mpssoang,mqgrid,nproj,n1xccc,pspso,qchrg,qgrid,&
& useylm,vlspl,xcccrc,xccc1d,zion,znucl)
use defs_basis
implicit none
@@ -719,8 +719,10 @@ interface
integer,intent(in) :: lnmax
integer,intent(in) :: mmax
integer,intent(in) :: mpsang
+ integer,intent(in) :: mpssoang
integer,intent(in) :: mqgrid
integer,intent(in) :: n1xccc
+ integer,intent(in) :: pspso
integer,intent(in) :: useylm
real(dp),intent(out) :: epsatm
real(dp),intent(out) :: qchrg
@@ -730,7 +732,7 @@ interface
real(dp),intent(out) :: ekb(lnmax)
real(dp),intent(out) :: ffspl(mqgrid,2,lnmax)
integer,intent(out) :: indlmn(6,lmnmax)
- integer,intent(out) :: nproj(mpsang)
+ integer,intent(out) :: nproj(mpssoang)
real(dp),intent(in) :: qgrid(mqgrid)
real(dp),intent(out) :: vlspl(mqgrid,2)
real(dp),intent(out) :: xccc1d(n1xccc,6)
@@ -756,17 +758,17 @@ interface
end interface
interface
- subroutine psp8nl(amesh,ffspl,lmax,lnmax,mmax,mpsang,mqgrid,nproj,qgrid,rad,vpspll)
+ subroutine psp8nl(amesh,ffspl,indlmn,lmax,lmnmax,lnmax,mmax,mqgrid,qgrid,rad,vpspll)
use defs_basis
implicit none
integer,intent(in) :: lmax
integer,intent(in) :: lnmax
+ integer,intent(in) :: lmnmax
integer,intent(in) :: mmax
- integer,intent(in) :: mpsang
integer,intent(in) :: mqgrid
+ integer,intent(in) :: indlmn(6,lmnmax)
real(dp),intent(in) :: amesh
real(dp),intent(out) :: ffspl(mqgrid,2,lnmax)
- integer,intent(in) :: nproj(mpsang)
real(dp),intent(in) :: qgrid(mqgrid)
real(dp),intent(in) :: rad(mmax)
real(dp),intent(in) :: vpspll(mmax,lnmax)
diff -rupN src/65_psp/psp8in.F90 src_new/65_psp/psp8in.F90
--- src/65_psp/psp8in.F90 2014-01-12 16:23:57.000000000 -0500
+++ src_new/65_psp/psp8in.F90 2014-02-13 09:09:48.000000000 -0500
@@ -24,9 +24,14 @@
!! mmax=maximum number of points in real space grid in the psp file
!! angular momentum of nonlocal pseudopotential
!! mpsang= 1+maximum angular momentum for nonlocal pseudopotentials
+!! mpssoang= 2*maximum angular momentum for nonlocal pseudopotentials-1
!! mqgrid=dimension of q (or G) grid for arrays.
!! n1xccc=dimension of xccc1d ; 0 if no XC core correction is used
!! qgrid(mqgrid)=values of q (or |G|) on grid from 0 to qmax
+!! pspso=spin-orbit characteristics, govern the content of ffspl and ekb
+!! if =0 : this input requires NO spin-orbit characteristics of the psp
+!! if =2 : this input requires HGH or psp8 characteristics of the psp
+!! if =3 : this input requires HFN characteristics of the psp
!! useylm=governs the way the nonlocal operator is to be applied:
!! 1=using Ylm, 0=using Legendre polynomials
!! zion=nominal valence of atom as specified in psp file
@@ -40,7 +45,7 @@
!! each projector
!! indlmn(6,i)= array giving l,m,n,lm,ln,s for i=ln (if useylm=0)
!! or i=lmn (if useylm=1)
-!! nproj(mpsang)=number of projection functions for each angular momentum
+!! nproj(mpssoang)=number of projection functions for each angular momentum
!! qchrg is not used, and could be suppressed later
!! vlspl(mqgrid,2)=q^2 Vloc(q) and second derivatives from spline fit
!! xcccrc=XC core correction cutoff radius (bohr)
@@ -61,7 +66,7 @@
#include "abi_common.h"
subroutine psp8in(ekb,epsatm,ffspl,indlmn,lloc,lmax,lmnmax,lnmax,&
-& mmax,mpsang,mqgrid,nproj,n1xccc,qchrg,qgrid,&
+& mmax,mpsang,mpssoang,mqgrid,nproj,n1xccc,pspso,qchrg,qgrid,&
& useylm,vlspl,xcccrc,xccc1d,zion,znucl)
use defs_basis
@@ -81,23 +86,26 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
!Arguments ------------------------------------
!scalars
- integer,intent(in) :: lloc,lmax,lmnmax,lnmax,mmax,mpsang,mqgrid,n1xccc,useylm
+ integer,intent(in) :: lloc,lmax,lmnmax,lnmax,mmax,mpsang,mpssoang,mqgrid
+ integer,intent(in) :: pspso,n1xccc,useylm
real(dp),intent(in) :: zion,znucl
real(dp),intent(out) :: epsatm,qchrg,xcccrc
!arrays
- integer,intent(out) :: indlmn(6,lmnmax),nproj(mpsang)
+ integer,intent(out) :: indlmn(6,lmnmax),nproj(mpssoang)
real(dp),intent(in) :: qgrid(mqgrid)
real(dp),intent(out) :: ekb(lnmax),ffspl(mqgrid,2,lnmax),vlspl(mqgrid,2)
real(dp),intent(out) :: xccc1d(n1xccc,6)
!Local variables-------------------------------
!scalars
- integer :: extension_switch,iln,iln0,index,ipsang,irad,jj,kk,ll,ll_err,mm,nn
- integer :: nso
+ integer :: extension_switch,iln,iln0,index,ipsang,irad,jj,kk,ll,ll_err,llin
+ integer :: mm,nn,nso,iln0_so
real(dp) :: amesh,damesh,fchrg,rchrg,yp1,ypn
character(len=500) :: message
!arrays
+ integer, allocatable :: nproj_tmp(:)
real(dp),allocatable :: rad(:),vloc(:),vpspll(:,:),work_space(:),work_spl(:)
+ real(dp),allocatable :: ffspl_so(:,:,:,:),ffspl_sr(:,:,:,:)
! ***************************************************************************
@@ -145,23 +153,40 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
call wrtout(ab_out,message,'COLL')
call wrtout(std_out, message,'COLL')
- nproj(:)=0
- read (tmp_unit,*) nproj(1:lmax+1)
- write(message, '(a,5i6)' ) ' nproj',nproj(1:lmax+1)
+ ABI_ALLOCATE(nproj_tmp,(mpssoang))
+
+ nproj_tmp(:)=0
+ read (tmp_unit,*) nproj_tmp(1:lmax+1)
+ write(message, '(a,5i6)' ) ' nproj',nproj_tmp(1:lmax+1)
call wrtout(ab_out,message,'COLL')
call wrtout(std_out, message,'COLL')
!place holder for future implementation of additional optional header
!lines without invalidating existing psp files
+!Now (12/2014) extended to include spin-orbit projectors
read (tmp_unit,*) extension_switch
- write(message, '(a,i6)' ) 'extension_switch',extension_switch
- call wrtout(ab_out,message,'COLL')
- call wrtout(std_out, message,'COLL')
+ if(extension_switch==2) then
+ read (tmp_unit,*) nproj_tmp(lmax+2:2*lmax+1)
+ write(message, '(a,i6)' ) 'spin-orbit psp, extension_switch',extension_switch
+ call wrtout(ab_out,message,'COLL')
+ call wrtout(std_out, message,'COLL')
+ write(message, '(a,5i6)' ) ' nprojso',nproj_tmp(lmax+2:2*lmax+1)
+ call wrtout(ab_out,message,'COLL')
+ call wrtout(std_out, message,'COLL')
+ elseif(extension_switch==0) then
+ write(message, '(a,i6)' ) 'extension_switch',extension_switch
+ call wrtout(ab_out,message,'COLL')
+ call wrtout(std_out, message,'COLL')
+ else
+ write(message, '(a,i6/a)' ) 'invalid extension_switch',extension_switch,&
+& 'Should be 0 for scalar-relativisgtic psp or 2 to include spin-orbit'
+ MSG_ERROR(message)
+ end if
if(lloc<4) then
- if (nproj(lloc+1)/=0) then
+ if (nproj_tmp(lloc+1)/=0) then
write(message, '(a,i4,a,a,i4,5a)' )&
-& ' Pseudopotential input file has nproj=',nproj(lloc+1),ch10,&
+& ' Pseudopotential input file has nproj=',nproj_tmp(lloc+1),ch10,&
& ' for angular momentum',lloc,' which is the local potential.',ch10,&
& ' Should be 0 for the local potential',ch10,&
& ' Action : check your pseudopotential input file.'
@@ -172,13 +197,18 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
!--------------------------------------------------------------------
!Initialize array indlmn array giving l,m,n,lm,ln,s for i=lmn
- nso=1
+ if(pspso==2) then
+ nso=2
+ else
+ nso=1
+ end if
+
index=0;iln=0;indlmn(:,:)=0
do nn=1,nso
do ipsang=1+(nn-1)*(lmax+1),nn*lmax+1
- if (nproj(ipsang)>0) then
- ll=ipsang-(nn-1)*lmax-1
- do kk=1,nproj(ipsang)
+ ll=ipsang-(nn-1)*lmax-1
+ if (nproj_tmp(ipsang)>0) then
+ do kk=1,nproj_tmp(ipsang)
iln=iln+1
do mm=1,2*ll*useylm+1
index=index+1
@@ -194,6 +224,13 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
end do
end do
+! repackage nproj_tmp for proper use by pspatm
+ nproj(:)=0
+ nproj(1:lmax+1)=nproj_tmp(1:lmax+1)
+ if(pspso==2) then
+ nproj(mpsang+1:mpsang+lmax)=nproj_tmp(lmax+2:2*lmax+1)
+ end if
+
ABI_ALLOCATE(rad,(mmax))
ABI_ALLOCATE(vloc,(mmax))
ABI_ALLOCATE(vpspll,(mmax,lnmax))
@@ -204,44 +241,48 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
!vpspll(:,1),...,vpspll(:,lnmax)=nonlocal projectors
!vloc(:)=local potential
-!Read Kleinman-Bylander/Bloechl energies and projectors for each l
+!Read Vanderbilt-Kleinman-Bylander energies and projectors for each l
!or read local potential for l=lloc.
!Also get rad array (actually read more than once)
ll_err=0
iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- read(tmp_unit,*) ll,ekb(iln0+1:iln0+nproj(ipsang))
- if(ll/=ipsang-1) then
- ll_err=ipsang
- exit
+ do nn=1,nso
+ do ipsang=1+(nn-1)*(lmax+1),nn*lmax+1
+ ll=ipsang-(nn-1)*lmax-1
+ if (nproj_tmp(ipsang)>0) then
+ read(tmp_unit,*) llin,ekb(iln0+1:iln0+nproj_tmp(ipsang))
+ if(llin/=ll) then
+ ll_err=ipsang
+ exit
+ end if
+ do irad=1,mmax
+ read(tmp_unit,*)jj,rad(irad),vpspll(irad,iln0+1:iln0+nproj_tmp(ipsang))
+ end do
+ iln0=iln0+nproj_tmp(ipsang)
+ elseif(ll==lloc .and. nn==1) then
+ read(tmp_unit,*) llin
+ if(llin/=ll) then
+ ll_err=ipsang
+ exit
+ end if
+ do irad=1,mmax
+ read(tmp_unit,*)jj,rad(irad),vloc(irad)
+ end do
end if
- do irad=1,mmax
- read(tmp_unit,*)jj,rad(irad),vpspll(irad,iln0+1:iln0+nproj(ipsang))
- end do
- iln0=iln0+nproj(ipsang)
- elseif(ipsang-1==lloc) then
- read(tmp_unit,*) ll
- if(ll/=ipsang-1) then
- ll_err=ipsang
+ end do !ipsang
+!Provision for general local potential /= any angular momentum potential
+ if(nn==1 .and. lloc>lmax) then
+ read(tmp_unit,*) llin
+ if(llin==lloc) then
+ do irad=1,mmax
+ read(tmp_unit,*)jj,rad(irad),vloc(irad)
+ end do
+ else
+ ll_err=lloc+1
exit
end if
- do irad=1,mmax
- read(tmp_unit,*)jj,rad(irad),vloc(irad)
- end do
- end if
- end do
-!Provision for general local potential /= any angular momentum potential
- if(ll_err==0 .and. lloc>lmax) then
- read(tmp_unit,*) ll
- if(ll==lloc) then
- do irad=1,mmax
- read(tmp_unit,*)jj,rad(irad),vloc(irad)
- end do
- else
- ll_err=lloc+1
end if
- end if
+ end do !nn
if(ll_err>0) then
write(message, '(5a,i4,a,i4,a,a)' )&
@@ -306,13 +347,14 @@ subroutine psp8in(ekb,epsatm,ffspl,indlm
else
! ----------------------------------------------------------------------
-! Compute KB-Bloechl form factors and fit splines
+! Compute Vanderbilt-KB form factors and fit splines
- call psp8nl(amesh,ffspl,lmax,lnmax,mmax,mpsang,mqgrid,nproj,qgrid,rad,&
-& vpspll)
+ call psp8nl(amesh,ffspl,indlmn,lmax,lmnmax,lnmax,mmax,&
+& mqgrid,qgrid,rad,vpspll)
end if
+ ABI_DEALLOCATE(nproj_tmp)
ABI_DEALLOCATE(vpspll)
ABI_DEALLOCATE(rad)
ABI_DEALLOCATE(vloc)
diff -rupN src/65_psp/psp8nl.F90 src_new/65_psp/psp8nl.F90
--- src/65_psp/psp8nl.F90 2014-01-12 16:23:57.000000000 -0500
+++ src_new/65_psp/psp8nl.F90 2014-02-13 09:09:48.000000000 -0500
@@ -11,7 +11,7 @@
!! 0 to lmax may be represented.
!!
!! COPYRIGHT
-!! Copyright (C) 1998-2013 ABINIT group (DCA, XG, FrD, GZ)
+!! Copyright (C) 1998-2012 ABINIT group (DCA, XG, FrD, GZ)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
@@ -19,13 +19,19 @@
!!
!! INPUTS
!! amesh=grid spacing for uniform (linear) radial grid
+!! indlmn(6,i)= array giving l,m,n,lm,ln,s for i=ln (if useylm=0)
+!! or i=lmn (if useylm=1)
!! lmax=maximum ang momentum for which nonlocal form factor is desired.
!! lmax <= 2 allowed.
+!! lmnmax=if useylm=1, max number of (l,m,n) comp. over all type of psps
+!! =if useylm=0, max number of (l,n) comp. over all type of psps
!! lnmax=max. number of (l,n) components over all type of psps
!! mmax=number of radial grid points for atomic grid
-!! mpsang= 1+maximum angular momentum for nonlocal pseudopotentials
!! mqgrid=number of grid points for q grid
-!! nproj(mpsang)=number of projection functions for each angular momentum
+!! pspso=spin-orbit characteristics, govern the content of ffspl and ekb
+!! if =0 : this input requires NO spin-orbit characteristics of the psp
+!! if =2 : this input requires HGH or psp8 characteristics of the psp
+!! if =3 : this input requires HFN characteristics of the psp
!! qgrid(mqgrid)=values at which form factors are returned
!! rad(mmax)=radial grid values
!! vpspll(mmax,lnmax)=nonlocal projectors for each (l,n) on linear
@@ -64,7 +70,8 @@
#include "abi_common.h"
-subroutine psp8nl(amesh,ffspl,lmax,lnmax,mmax,mpsang,mqgrid,nproj,qgrid,rad,vpspll)
+subroutine psp8nl(amesh,ffspl,indlmn,lmax,lmnmax,lnmax,mmax,&
+& mqgrid,qgrid,rad,vpspll)
use m_profiling
@@ -83,10 +90,10 @@ subroutine psp8nl(amesh,ffspl,lmax,lnmax
!Arguments----------------------------------------------------------
!scalars
- integer,intent(in) :: lmax,lnmax,mmax,mpsang,mqgrid
+ integer,intent(in) :: lmax,lmnmax,lnmax,mmax,mqgrid
real(dp),intent(in) :: amesh
!arrays
- integer,intent(in) :: nproj(mpsang)
+ integer,intent(in) :: indlmn(6,lmnmax)
real(dp),intent(in) :: qgrid(mqgrid),rad(mmax),vpspll(mmax,lnmax)
real(dp),intent(out) :: ffspl(mqgrid,2,lnmax)
@@ -95,7 +102,7 @@ subroutine psp8nl(amesh,ffspl,lmax,lnmax
!and represents the minimun number of integration points in one period.
!scalars
integer,parameter :: NPT_IN_2PI=200
- integer :: iln0,ipsang,iq,ir,irmu,irn,jj,mesh_mult,mmax_new,mvpspll
+ integer :: iln,iln0,ilmn,iq,ir,irmu,irn,ll,mesh_mult,mmax_new,mvpspll
real(dp) :: amesh_new,arg,c1,c2,c3,c4,dri,qmesh,result,tv,xp,xpm1,xpm2,xpp1
real(dp) :: yp1,ypn
!arrays
@@ -150,44 +157,45 @@ subroutine psp8nl(amesh,ffspl,lmax,lnmax
c3 = - xp * xpp1 * xpm2 * half
c4 = xp * xpp1 * xpm1 * sixth
! Now do the interpolation on all projectors for this grid point
+
iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- do jj=iln0+1,iln0+nproj(ipsang)
- tv = c1 * vpspll(ir - 1, jj) &
-& + c2 * vpspll(ir , jj) &
-& + c3 * vpspll(ir + 1, jj) &
-& + c4 * vpspll(ir + 2, jj)
- if(abs(tv)>tol10) then
- vpspll_new(irn,jj)=tv
- mvpspll=irn
- else
- vpspll_new(irn,jj)=zero
- end if
- end do
- iln0=iln0+nproj(ipsang)
+ do ilmn=1,lmnmax
+ iln=indlmn(5,ilmn)
+ if (iln>iln0) then
+ iln0=iln
+ tv = c1 * vpspll(ir - 1, iln) &
+ & + c2 * vpspll(ir , iln) &
+ & + c3 * vpspll(ir + 1, iln) &
+ & + c4 * vpspll(ir + 2, iln)
+ if(abs(tv)>tol10) then
+ vpspll_new(irn,iln)=tv
+ mvpspll=irn
+ else
+ vpspll_new(irn,iln)=zero
+ end if
end if
end do
+
else
! With no mesh multiplication, just copy projectors
ir=irn
iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- do jj=iln0+1,iln0+nproj(ipsang)
- tv = vpspll(ir,jj)
- if(abs(tv)>tol10) then
- vpspll_new(irn,jj)=tv
- mvpspll=irn
- else
- vpspll_new(irn,jj)=zero
- end if
- end do
- iln0=iln0+nproj(ipsang)
+ do ilmn=1,lmnmax
+ iln=indlmn(5,ilmn)
+ if (iln>iln0) then
+ iln0=iln
+ tv = vpspll(ir,iln)
+ if(abs(tv)>tol10) then
+ vpspll_new(irn,iln)=tv
+ mvpspll=irn
+ else
+ vpspll_new(irn,iln)=zero
+ end if
end if
end do
+
end if
- end do
+ end do !irn
ABI_ALLOCATE(work,(mvpspll,lnmax))
@@ -199,50 +207,47 @@ subroutine psp8nl(amesh,ffspl,lmax,lnmax
do ir=1,mvpspll
call sbf8(lmax+1,arg*rad_new(ir),sb_out)
iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- do jj=iln0+1,iln0+nproj(ipsang)
- work(ir,jj)=sb_out(ipsang)*vpspll_new(ir,jj)*rad_new(ir)
- end do
- iln0=iln0+nproj(ipsang)
+ do ilmn=1,lmnmax
+ iln=indlmn(5,ilmn)
+ if (iln>iln0) then
+ iln0=iln
+ ll=indlmn(1,ilmn)
+ work(ir,iln)=sb_out(ll+1)*vpspll_new(ir,iln)*rad_new(ir)
end if
end do
- end do
+ end do !ir
! Do integral from zero to rad_new(mvpspll)
iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- do jj=iln0+1,iln0+nproj(ipsang)
- call ctrap(mvpspll,work(1,jj),amesh_new,result)
- ffspl(iq,1,jj)=result
- end do
- iln0=iln0+nproj(ipsang)
+ do ilmn=1,lmnmax
+ iln=indlmn(5,ilmn)
+ if (iln>iln0) then
+ iln0=iln
+ call ctrap(mvpspll,work(1,iln),amesh_new,result)
+ ffspl(iq,1,iln)=result
end if
end do
! End loop over q mesh
- end do
-
+ end do !iq
!Fit splines for form factors
ABI_ALLOCATE(work2,(mqgrid))
qmesh=qgrid(2)-qgrid(1)
- iln0=0
- do ipsang=1,lmax+1
- if(nproj(ipsang)>0) then
- do jj=iln0+1,iln0+nproj(ipsang)
-! Compute derivatives of form factors at ends of interval
- yp1=(-50.d0*ffspl(1,1,jj)+96.d0*ffspl(2,1,jj)-72.d0*ffspl(3,1,jj)&
-& +32.d0*ffspl(4,1,jj)- 6.d0*ffspl(5,1,jj))/(24.d0*qmesh)
- ypn=(6.d0*ffspl(mqgrid-4,1,jj)-32.d0*ffspl(mqgrid-3,1,jj)&
-& +72.d0*ffspl(mqgrid-2,1,jj)-96.d0*ffspl(mqgrid-1,1,jj)&
-& +50.d0*ffspl(mqgrid,1,jj))/(24.d0*qmesh)
- call spline(qgrid,ffspl(1,1,jj),mqgrid,yp1,ypn,ffspl(1,2,jj))
+ iln0=0
+ do ilmn=1,lmnmax
+ iln=indlmn(5,ilmn)
+ if (iln>iln0) then
+ iln0=iln
+! Compute derivatives of form factors at ends of interval
+ yp1=(-50.d0*ffspl(1,1,iln)+96.d0*ffspl(2,1,iln)-72.d0*ffspl(3,1,iln)&
+& +32.d0*ffspl(4,1,iln)- 6.d0*ffspl(5,1,iln))/(24.d0*qmesh)
+ ypn=(6.d0*ffspl(mqgrid-4,1,iln)-32.d0*ffspl(mqgrid-3,1,iln)&
+& +72.d0*ffspl(mqgrid-2,1,iln)-96.d0*ffspl(mqgrid-1,1,iln)&
+& +50.d0*ffspl(mqgrid,1,iln))/(24.d0*qmesh)
- end do
- iln0=iln0+nproj(ipsang)
+ call spline(qgrid,ffspl(1,1,iln),mqgrid,yp1,ypn,ffspl(1,2,iln))
end if
end do
diff -rupN src/65_psp/pspatm_abinit.F90 src_new/65_psp/pspatm_abinit.F90
--- src/65_psp/pspatm_abinit.F90 2014-01-12 16:23:57.000000000 -0500
+++ src_new/65_psp/pspatm_abinit.F90 2014-02-13 09:09:48.000000000 -0500
@@ -364,7 +364,7 @@ use m_pawxmlps, only : paw_setup, ipsp2
! Does required spin-orbit characteristics agree with format
! (At present, only HGH and phoney pseudopotentials can have spin-orbit)
! write(std_out,*) pspso
- if((pspcod/=3).and.(pspcod/=5).and.(pspcod/=10))then
+ if((pspcod/=3).and.(pspcod/=5).and.(pspcod/=8).and.(pspcod/=10))then
! If pspso requires internal characteristics, set it to 1 for non-HGH psps
if(psps%pspso(ipsp)==1) psps%pspso(ipsp)=0
if(psps%pspso(ipsp)/=0)then
@@ -513,8 +513,8 @@ use m_pawxmlps, only : paw_setup, ipsp2
! DRH pseudopotentials
call psp8in(ekb,epsatm,ffspl,indlmn,lloc,lmax,psps%lmnmax,psps%lnmax,mmax,&
-& psps%mpsang,psps%mqgrid_ff,nproj,psps%n1xccc,qchrg,psps%qgrid_ff,psps%useylm,vlspl,&
-& xcccrc,xccc1d,zion,psps%znuclpsp(ipsp))
+& psps%mpsang,psps%mpssoang,psps%mqgrid_ff,nproj,psps%n1xccc,psps%pspso(ipsp),&
+& qchrg,psps%qgrid_ff,psps%useylm,vlspl,xcccrc,xccc1d,zion,psps%znuclpsp(ipsp))
else if (pspcod==9)then