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diff -crB bigdft-abi-1.0.4/src/init/projectors.f90 bigdft-patch/src/init/projectors.f90
*** bigdft-abi-1.0.4/src/init/projectors.f90 Thu Nov 29 11:09:02 2012
--- bigdft-patch/src/init/projectors.f90 Thu Jun 6 11:31:46 2013
***************
*** 383,394 ****
END SUBROUTINE fill_projectors
subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,&
! lr,hx,hy,hz,rxyz,at,orbs,plr,proj,nwarnings,proj_G)
use module_base
use module_types
implicit none
integer, intent(in) :: iat,idir,ikpt,nprojel
! real(gp), intent(in) :: hx,hy,hz
type(atoms_data), intent(in) :: at
type(orbitals_data), intent(in) :: orbs
type(locreg_descriptors), intent(in) :: plr
--- 383,394 ----
END SUBROUTINE fill_projectors
subroutine atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nprojel,&
! lr,hx,hy,hz,rpaw,rxyz,at,orbs,plr,proj,nwarnings,proj_G)
use module_base
use module_types
implicit none
integer, intent(in) :: iat,idir,ikpt,nprojel
! real(gp), intent(in) :: hx,hy,hz,rpaw
type(atoms_data), intent(in) :: at
type(orbitals_data), intent(in) :: orbs
type(locreg_descriptors), intent(in) :: plr
***************
*** 460,466 ****
! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
!END DEBUG
call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,&
! proj_G%psiat(:,jj),proj_G%xp(:,jj),rxyz(1),lr,&
hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,&
mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,&
plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
--- 460,466 ----
! plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
!END DEBUG
call projector_paw(at%geocode,at%atomnames(ityp),iat,idir,l,i,&
! proj_G%psiat(:,jj),proj_G%xp(:,jj),rpaw,rxyz(1),lr,&
hx,hy,hz,kx,ky,kz,proj_G%ncplx,ncplx_k,&
mbvctr_c,mbvctr_f,mbseg_c,mbseg_f,&
plr%wfd%keyvglob,plr%wfd%keyglob,proj_tmp(1),nwarnings)
***************
*** 646,651 ****
--- 646,652 ----
integer :: istart_c,nterm,idir2
real(gp) :: fpi,factor,rx,ry,rz
real(dp) :: scpr
+ real(gp) :: gau_cut !dummy here just for PAW
integer, dimension(3) :: nterm_arr
integer, dimension(nterm_max) :: lx,ly,lz
integer, dimension(3,nterm_max,3) :: lxyz_arr
***************
*** 709,715 ****
call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
ncplx_g,ncplx,&
! gau_a,factors,rx,ry,rz,lx,ly,lz,&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c))
! testing
--- 710,716 ----
call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
ncplx_g,ncplx,&
! gau_a,gau_cut,factors,rx,ry,rz,lx,ly,lz,&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj(istart_c))
! testing
***************
*** 1055,1061 ****
end subroutine projector_paw_isf
subroutine projector_paw(geocode,atomname,iat,idir,l,i,&
! factor,gau_a,rxyz,lr,&
hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings)
use module_base
--- 1056,1062 ----
end subroutine projector_paw_isf
subroutine projector_paw(geocode,atomname,iat,idir,l,i,&
! factor,gau_a,gau_cut,rxyz,lr,&
hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj,nwarnings)
use module_base
***************
*** 1066,1072 ****
integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f
integer, intent(in) :: ncplx_k,ncplx_g
type(locreg_descriptors),intent(in) :: lr
! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz
!integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f
integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p
integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p
--- 1067,1073 ----
integer, intent(in) :: iat,idir,l,i,mbvctr_c,mbvctr_f,mseg_c,mseg_f
integer, intent(in) :: ncplx_k,ncplx_g
type(locreg_descriptors),intent(in) :: lr
! real(gp), intent(in) :: hx,hy,hz,kx,ky,kz,gau_cut
!integer, dimension(2,3), intent(in) :: nboxp_c,nboxp_f
integer, dimension(mseg_c+mseg_f), intent(in) :: keyv_p
integer, dimension(2,mseg_c+mseg_f), intent(in) :: keyg_p
***************
*** 1131,1137 ****
call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
ncplx_g,ncplx_k,&
! gau_a,factors(1:ncplx_g,1:nterm),&
rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,&
proj(istart_c))
--- 1132,1138 ----
call crtproj(geocode,nterm,lr,hx,hy,hz,kx,ky,kz,&
ncplx_g,ncplx_k,&
! gau_a,gau_cut,factors(1:ncplx_g,1:nterm),&
rx,ry,rz,lx(1:nterm),ly(1:nterm),lz(1:nterm),&
mbvctr_c,mbvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,&
proj(istart_c))
***************
*** 1248,1254 ****
!! in the arrays proj_c, proj_f
subroutine crtproj(geocode,nterm,lr, &
hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
! gau_a,fac_arr,rx,ry,rz,lx,ly,lz, &
mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj)
use module_base
use module_types
--- 1249,1255 ----
!! in the arrays proj_c, proj_f
subroutine crtproj(geocode,nterm,lr, &
hx,hy,hz,kx,ky,kz,ncplx_g,ncplx_k,&
! gau_a,gau_cut,fac_arr,rx,ry,rz,lx,ly,lz, &
mvctr_c,mvctr_f,mseg_c,mseg_f,keyv_p,keyg_p,proj)
use module_base
use module_types
***************
*** 1256,1262 ****
character(len=1), intent(in) :: geocode
integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f
integer, intent(in) :: ncplx_g,ncplx_k
! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz
integer, dimension(nterm), intent(in) :: lx,ly,lz
real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr
real(gp), dimension(ncplx_g),intent(in):: gau_a
--- 1257,1263 ----
character(len=1), intent(in) :: geocode
integer, intent(in) :: nterm,mvctr_c,mvctr_f,mseg_c,mseg_f
integer, intent(in) :: ncplx_g,ncplx_k
! real(gp), intent(in) :: hx,hy,hz,rx,ry,rz,kx,ky,kz,gau_cut
integer, dimension(nterm), intent(in) :: lx,ly,lz
real(gp), dimension(ncplx_g,nterm), intent(in) :: fac_arr
real(gp), dimension(ncplx_g),intent(in):: gau_a
***************
*** 1313,1327 ****
factor(:)=fac_arr(:,iterm)
n_gau=lx(iterm)
! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,n_gau,ns1,n1,ml1,mu1,&
wprojx(1,0,1,iterm),work,nw,perx)
n_gau=ly(iterm)
! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,n_gau,ns2,n2,ml2,mu2,&
wprojy(1,0,1,iterm),work,nw,pery)
n_gau=lz(iterm)
! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,n_gau,ns3,n3,ml3,mu3,&
wprojz(1,0,1,iterm),work,nw,perz)
end do
!the filling of the projector should be different if ncplx_k==1 or 2
--- 1314,1328 ----
factor(:)=fac_arr(:,iterm)
n_gau=lx(iterm)
! call gauss_to_daub_k(hx,kx*hx,ncplx_w,ncplx_g,ncplx_k,factor,rx,gau_a,gau_cut,n_gau,ns1,n1,ml1,mu1,&
wprojx(1,0,1,iterm),work,nw,perx)
n_gau=ly(iterm)
! call gauss_to_daub_k(hy,ky*hy,ncplx_w,ncplx_g,ncplx_k,1.d0,ry,gau_a,gau_cut,n_gau,ns2,n2,ml2,mu2,&
wprojy(1,0,1,iterm),work,nw,pery)
n_gau=lz(iterm)
! call gauss_to_daub_k(hz,kz*hz,ncplx_w,ncplx_g,ncplx_k,1.d0,rz,gau_a,gau_cut,n_gau,ns3,n3,ml3,mu3,&
wprojz(1,0,1,iterm),work,nw,perz)
end do
!the filling of the projector should be different if ncplx_k==1 or 2
diff -crB bigdft-abi-1.0.4/src/modules/types.f90 bigdft-patch/src/modules/types.f90
*** bigdft-abi-1.0.4/src/modules/types.f90 Thu Jan 3 10:18:08 2013
--- bigdft-patch/src/modules/types.f90 Thu Jun 6 11:27:48 2013
***************
*** 1119,1124 ****
--- 1119,1125 ----
type(cprj_objects),dimension(:,:),allocatable :: cprj
real(wp),dimension(:),pointer :: spsi
real(wp),dimension(:,:),pointer :: sij
+ real(dp),dimension(:),pointer :: rpaw
end type paw_objects
contains
***************
*** 2090,2095 ****
--- 2091,2097 ----
nullify(paw%indlmn)
nullify(paw%spsi)
nullify(paw%sij)
+ nullify(paw%rpaw)
if(present(rholoc)) then
nullify(rholoc%msz)
diff -crB bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 bigdft-patch/src/wavelib/gauss_to_daub.f90
*** bigdft-abi-1.0.4/src/wavelib/gauss_to_daub.f90 Mon Jul 9 16:43:33 2012
--- bigdft-patch/src/wavelib/gauss_to_daub.f90 Thu Jun 6 13:01:01 2013
***************
*** 448,454 ****
!! In this version, we dephase the projector to wrt the center of the gaussian
!! this should not have an impact on the results since the operator is unchanged
subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,&
! factor,gau_cen,gau_a,n_gau,&!no err, errsuc
nstart,nmax,n_left,n_right,c,&
ww,nwork,periodic) !added work arrays ww with dimension nwork
use module_base
--- 448,454 ----
!! In this version, we dephase the projector to wrt the center of the gaussian
!! this should not have an impact on the results since the operator is unchanged
subroutine gauss_to_daub_k(hgrid,kval,ncplx_w,ncplx_g,ncplx_k,&
! factor,gau_cen,gau_a,gau_cut,n_gau,&!no err, errsuc
nstart,nmax,n_left,n_right,c,&
ww,nwork,periodic) !added work arrays ww with dimension nwork
use module_base
***************
*** 458,464 ****
integer, intent(in) :: ncplx_w !size of the ww matrix
integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively.
integer, intent(in) :: ncplx_k !use 2 for k-points.
! real(gp), intent(in) :: hgrid,gau_cen,kval
real(gp),dimension(ncplx_g),intent(in)::factor,gau_a
real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww
integer, intent(out) :: n_left,n_right
--- 458,464 ----
integer, intent(in) :: ncplx_w !size of the ww matrix
integer, intent(in) :: ncplx_g !1 or 2 for simple or complex gaussians, respectively.
integer, intent(in) :: ncplx_k !use 2 for k-points.
! real(gp), intent(in) :: hgrid,gau_cen,kval,gau_cut
real(gp),dimension(ncplx_g),intent(in)::factor,gau_a
real(wp), dimension(0:nwork,2,ncplx_w), intent(inout) :: ww
integer, intent(out) :: n_left,n_right
***************
*** 467,473 ****
character(len=*), parameter :: subname='gauss_to_daub_k'
integer :: i_all,i_stat
integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx
! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk
real(gp) :: fac(ncplx_g)
real(wp) :: func,cval,sval,cval2,sval2
real(wp), dimension(:,:,:), allocatable :: cc
--- 467,473 ----
character(len=*), parameter :: subname='gauss_to_daub_k'
integer :: i_all,i_stat
integer :: rightx,leftx,right_t,i0,i,k,length,j,icplx
! real(gp) :: a1,a2,z0,h,x,r,coeff,r2,rk,gcut
real(gp) :: fac(ncplx_g)
real(wp) :: func,cval,sval,cval2,sval2
real(wp), dimension(:,:,:), allocatable :: cc
***************
*** 487,492 ****
--- 487,493 ----
end if
i0=nint(gau_cen/hgrid) ! the array is centered at i0
z0=gau_cen/hgrid-real(i0,gp)
+ gcut=gau_cut/hgrid
h=.125_gp*.5_gp
!calculate the array sizes;
***************
*** 655,681 ****
do i=leftx,rightx
x=real(i-i0*16,gp)*h
r=x-z0
! r2=r*r
! cval=real(cos(a2*r2),wp)
! sval=real(sin(a2*r2),wp)
! r2=0.5_gp*r2/(a1**2)
! func=real(dexp(-real(r2,kind=8)),wp)
! ww(i-leftx,1,1)=func*cval
! ww(i-leftx,1,2)=func*sval
enddo
else
do i=leftx,rightx
x=real(i-i0*16,gp)*h
r=x-z0
! r2=r*r
! cval=real(cos(a2*r2),wp)
! sval=real(sin(a2*r2),wp)
! coeff=r**n_gau
! r2=0.5_gp*r2/(a1**2)
! func=real(dexp(-real(r2,kind=8)),wp)
! func=real(coeff,wp)*func
! ww(i-leftx,1,1)=func*cval
! ww(i-leftx,1,2)=func*sval
enddo
end if
--- 656,690 ----
do i=leftx,rightx
x=real(i-i0*16,gp)*h
r=x-z0
! if(abs(r)-gcut < 1e-8) then
! r2=r*r
! cval=real(cos(a2*r2),wp)
! sval=real(sin(a2*r2),wp)
! r2=0.5_gp*r2/(a1**2)
! func=real(dexp(-real(r2,kind=8)),wp)
! ww(i-leftx,1,1)=func*cval
! ww(i-leftx,1,2)=func*sval
! else
! ww(i-leftx,1,:)=0.0_wp
! end if
enddo
else
do i=leftx,rightx
x=real(i-i0*16,gp)*h
r=x-z0
! if( abs(r)-gcut < 1e-8 ) then
! r2=r*r
! cval=real(cos(a2*r2),wp)
! sval=real(sin(a2*r2),wp)
! coeff=r**n_gau
! r2=0.5_gp*r2/(a1**2)
! func=real(dexp(-real(r2,kind=8)),wp)
! func=real(coeff,wp)*func
! ww(i-leftx,1,1)=func*cval
! ww(i-leftx,1,2)=func*sval
! else
! ww(i-leftx,1,:)=0.0_wp
! end if
enddo
end if
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