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Diffstat (limited to 'sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch')
| -rw-r--r-- | sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch | 344 |
1 files changed, 0 insertions, 344 deletions
diff --git a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch b/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch deleted file mode 100644 index 8f871d8fd..000000000 --- a/sci-libs/bigdft-abi/files/bigdft-abi-1.0.4-0007.patch +++ /dev/null @@ -1,344 +0,0 @@ -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 - |