/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | rhoofd.F90 | 91 real(dp), pointer :: r2cut(:), Clocal(:,:), Dlocal(:,:), phia(:,:) local 155 nullify ( ilocal, ilc, iorb, Dlocal, Clocal, phia ) 158 allocate( Dlocal(triang,nspin), Clocal(nsp,maxloc2) ) 307 Clocal(:,ic) = dsqrt(2._dp) * phia(iphi,:) 317 Dlocal(ijl,ispin) * Clocal(isp,ic) * Clocal(isp,jc) 330 Dlocal(ijl,ispin) * 0.5_dp * Clocal(isp,ic) ** 2 346 Clocal(:,ic) = dsqrt(2._dp) * phi(:,imp) 356 Dlocal(ijl,ispin) * Clocal(isp,ic) * Clocal(isp,jc) 369 Dlocal(ijl,ispin) * 0.5_dp * Clocal(isp,ic) ** 2 390 deallocate( ilocal, ilc, iorb, Dlocal, Clocal )
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H A D | rhoofdsp.F90 | 89 real(dp), pointer :: Clocal(:,:) => null() local 127 nullify(ilocal, ilc, iorb, phia, Clocal, Dlocal, DscfL) 134 call re_alloc( Clocal, 1, nsp, 1, maxloc2, 'Clocal', 'rhoofdsp' ) 280 Clocal(:,ic) = phia(iphi,:) 282 Clocal(:,ic) = phi(:,imp) 321 Cij = Clocal(isp,ic) * Clocal(isp,jc) 339 Cij = Clocal(isp,ic) * Clocal(isp,ic) 355 Cij = Clocal(isp,ic) * Clocal(isp,jc) 378 call de_alloc( Clocal, 'Clocal', 'rhoofdsp' )
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H A D | delk.F90 | 91 real(dp), pointer :: DscfL(:,:), t_DscfL(:,:,:), Clocal(:,:) local 181 nullify(Clocal,phia,ilocal,ilc,iorb,Vlocal) 187 allocate( Clocal(nsp,maxloc2) ) 395 Clocal(:,ic) = phia(iphi,:) 403 VClocal(1,isp) = dcos(kxij) * Clocal(isp,ic) 404 VClocal(2,isp) = dsin(kxij) * Clocal(isp,ic) 405 Vij(:) = Vij(:) + VClocal(:,isp) * Clocal(isp,ic) 459 Clocal(:,ic) = phi(:,imp) 467 VClocal(1,isp) = dcos(kxij) * Clocal(isp,ic) 468 VClocal(2,isp) = dsin(kxij) * Clocal(isp,ic) [all …]
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H A D | vmat.F90 | 93 real(dp), pointer :: Vss(:,:), t_Vss(:,:,:), Clocal(:,:) local 165 nullify(Clocal,phia,ilocal,ilc,iorb,Vlocal) 171 allocate( Clocal(nsp,maxloc2) ) 351 Clocal(:,ic) = phia(iphi,:) 358 VClocal(isp) = V(isp,ip,ispin) * Clocal(isp,ic) 360 Vij = Vij + VClocal(isp) * Clocal(isp,ic) 374 Vij = Vij + VClocal(isp) * Clocal(isp,jc) 396 Clocal(:,ic) = phi(:,imp) 405 Vij = Vij + VClocal(isp) * Clocal(isp,ic) 419 Vij = Vij + VClocal(isp) * Clocal(isp,jc) [all …]
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H A D | vmatsp.F90 | 90 real(dp), pointer :: Clocal(:,:) => null() local 123 nullify(ilocal, ilc, iorb, phia, Vlocal, VlocalSp, Clocal, VClocal, DscfL) 131 call re_alloc( Clocal, 1, nsp, 1, maxloc2, 'Clocal', 'vmatsp' ) 287 Clocal(isp,ic) = phia(iphi,isp) 299 Clocal(:,ic) = phi(:,imp) 325 VClocal(1,isp) = V(isp,ip,1) * Clocal(isp,ic) 326 VClocal(2,isp) = V(isp,ip,2) * Clocal(isp,ic) 327 VClocal(3,isp) = (V(isp,ip,3)*cqRdi - V(isp,ip,4)*sqRdi) * Clocal(isp,ic) 328 VClocal(4,isp) = (V(isp,ip,4)*cqRdi + V(isp,ip,3)*sqRdi) * Clocal(isp,ic) 338 Vij(:) = Vij(:) + VClocal(:,isp) * Clocal(isp,jc) [all …]
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/dports/science/siesta/siesta-4.1.5/Docs/ |
H A D | CHANGES | 20418 rhoofd.f : Sizing of ilc and Clocal corrected. 20419 vmat.f : Sizing of ilc and Clocal corrected.
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