/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | compute_energies.F90 | 43 use sparse_matrices, only: Dscf, Dold 154 + H(io,8) * ( Dscf(io,4) ) 161 + 2.0_dp * H(io,4) * ( Dscf(io,4) ) 165 Ebs = Ebs + H(io,1) * Dscf(io,1) & 166 + H(io,2) * Dscf(io,2) 170 Ebs = Ebs + H(io,1) * Dscf(io,1) 267 Ekin = Ekin + H_kin(io) * Dscf(io,ispin) 268 Enl = Enl + H_vkb(io) * Dscf(io,ispin) 286 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8) & 287 + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) & [all …]
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H A D | rhoofd.F90 | 19 Dscf, rhoscf, nuo, nuotot, iaorb, iphorb, isa ) argument 73 real(dp), intent(in) :: Dscf(:,:) local 107 h_spin_dim = size(Dscf, 2) 122 h_spin_dim, Dscf, DscfL ) 248 Dlocal(ijl,1) = Dscf(ind,1) 249 Dlocal(ijl,2) = Dscf(ind,2) 250 Dlocal(ijl,3) = 0.5*(Dscf(ind,3)+Dscf(ind,7)) 251 Dlocal(ijl,4) = 0.5*(Dscf(ind,4)+Dscf(ind,8)) 253 Dlocal(ijl,:) = Dscf(ind,:) 264 Dlocal(ijl,3) = 0.5*(Dscf(ind,3)+Dscf(ind,7)) [all …]
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H A D | compute_dm.F | 79 call dcopy(size(Dscf), Dscf(1,1), 1, Dold(1,1), 1) 91 call compute_Ebs_shift(Dscf,H,Hold,delta_Ebs) 123 $ H, S, qtot, Dscf, Escf, 170 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, 183 & beta, pmax, Dscf, Escf, Ecorrec, spin%H, qtots ) 197 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, 203 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, 216 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, 226 & H, S, Dscf, Escf, Ef, Qtot) 237 call write_dmh_netcdf( no_l, maxnh, spin%H, Dold, H, Dscf ) [all …]
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H A D | setup_hamiltonian.F | 20 use sparse_matrices, only: Dscf, Escf, xijo 153 Ekin = Ekin + H_kin(io) * Dscf(io,ispin) 154 Enl = Enl + H_vkb(io) * Dscf(io,ispin) 165 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8) 166 . + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) 167 . - H_so(io,3)*Dscf(io,5) - H_so(io,4)*Dscf(io,6) 205 . spin%spinor, Dscf, Edftu, DEdftu, H_dftu, 240 . maxnh, numh, listhptr, listh, Dscf, Datm,
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H A D | compute_ebs_shift.F90 | 5 subroutine compute_ebs_shift(Dscf,H,Hprev,delta_Ebs) argument 10 real(dp), intent(in) :: Dscf(:,:) local 21 nnzs = size(Dscf,dim=1) 22 nspin = size(Dscf,dim=2) 33 delta_Ebs = delta_Ebs + (H(io,ispin)-Hprev(io,ispin)) * const * Dscf(io,ispin)
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H A D | dfscf.f | 16 . maxnd, numd, listdptr, listd, Dscf, Datm, 87 real(dp), intent(in), target :: Dscf(:,:) 130 if ( size(Dscf, 2) == 8 ) then 136 call re_alloc(DM_spbherm,1,size(Dscf,1),1,4,"DM_spbherm") 137 DM_spbherm(:,1) = Dscf(:,1) 138 DM_spbherm(:,2) = Dscf(:,2) 139 DM_spbherm(:,3) = 0.5_dp * (Dscf(:,3)+Dscf(:,7)) 140 DM_spbherm(:,4) = 0.5_dp * (Dscf(:,4)+Dscf(:,8)) 142 DM_spbherm => Dscf ! Just use passed Dscf 414 if (size(Dscf,2) == 8) then
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H A D | normalize_dm.F90 | 21 use sparse_matrices, only: Dscf, Escf, maxnh, S 53 qsol = qsol + Dscf(io,is) * S(io) 107 Dscf(io,is) = Dscf(io,is) * scale
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H A D | spinorbit.f | 150 $ maxnh,numh,listhptr,listh,Dscf,H,Eso) 186 real(dp), intent(in) :: Dscf(maxnh,8) 250 Eso = Eso + Hso_ji(2) * (-Dscf(ind,3)+Dscf(ind,7)) + 251 . Hso_ji(3) * (-Dscf(ind,4)+Dscf(ind,8)) + 252 . Hso_ji(1) * (-Dscf(ind,5)+Dscf(ind,6))
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H A D | ts_energies.F90 | 39 use sparse_matrices, only: Dold, Dscf, H 118 Etmp(1,r) = Etmp(1,r) + sum(H(ind,:) * Dscf(ind,:) ) 122 Etmp(2,r) = Etmp(2,r) + H_kin(ind) * Dscf(ind,ispin) 124 Etmp(3,r) = Etmp(3,r) + H_vkb(ind) * Dscf(ind,ispin) 129 Etmp(4,r) = Etmp(4,r) + H(ind,ispin) * (Dscf(ind,ispin) - Dold(ind,ispin))
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H A D | save_density_matrix.F90 | 38 use sparse_matrices, only: Dscf, DM_2D 87 call write_dm_netcdf( no_l, maxnh, spin%H, Dscf, overwrite=.false. ) 89 call write_dm_netcdf( no_l, maxnh, spin%H, Dscf, overwrite=.true. ) 114 numh, listhptr, listh, Dscf, &
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H A D | mixer.F | 24 use sparse_matrices, only: Dold, Dscf, Hold, H, S 61 Xout => Dscf 189 . listh, S, Dscf, isa, lasto, iaorb, iphorb, 194 & numh, listhptr, listh, S, Dscf, isa,
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H A D | final_H_f_stress.F | 24 use sparse_matrices, only: H, S, Dscf, Escf, maxnh, xijo 140 & spin%spinor, Dscf, Ekin, fal, stressl, H_tmp, 153 & spin%spinor, Dscf, Enl, fal, stressl, H_tmp, 169 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso) 183 . spin%spinor, Dscf, Edftu, DEdftu, H_dftu, 211 & maxnh, numh, listhptr, listh, Dscf, Datm, H_tmp,
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H A D | scfconvergence_test.F | 33 use sparse_matrices, only: Dscf, S, numh, listhptr, listh, maxnh 91 . listh, S, Dscf, isa, lasto, iaorb, iphorb, 96 & numh, listhptr, listh, S, Dscf, isa,
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H A D | sparse_matrices.F90 | 122 real(dp), public, pointer :: Dold(:,:) => null(), Dscf(:,:) => null() variable 178 nullify(Dscf)
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H A D | grdsam.F | 14 & maxnh, numh, listhptr, listh, Dscf, Datm, Hmat, 113 & Dscf(:,:), 159 if ( size(Dscf,2) /= h_spin_dim ) then 308 & maxnd, numh, listhptr, listh, Dscf, Datm, 389 & maxnd, numh, listhptr, listh, Dscf, Datm,
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H A D | state_analysis.F | 178 . listh, S, Dscf, isa, lasto, iaorb, iphorb, 183 & numh, listhptr, listh, S, Dscf, isa, 190 & nspin, maxnh, Dscf, S, TS_Q_INFO_FULL)
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H A D | kinefsm.f | 14 . nspin, Dscf, Ekin, fa, stress, H, 80 . scell(3,3), Dscf(maxnd,nspin), Ekin, 134 Di(jo) = Di(jo) + Dscf(ind,ispin)
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H A D | print_spin.F90 | 8 use sparse_matrices, only: S, Dscf ! Dscf could have 1, 2, 4, or 8 components 49 qspin(:) = qspin(:) + Dscf(ind,:) * S(ind)
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H A D | rhoofdsp.F90 | 17 listd, nspin, Dscf, rhoscf, nuo, nuotot, & argument 70 real(dp) :: Dscf(maxnd,nspin), q(3) local 144 nspin, Dscf, DscfL ) 233 Dlocal(ispin,ijl) = Dscf(ind,ispin) 243 Dlocal(ispin,ijl) = Dscf(ind,ispin)
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H A D | local_DOS.F | 88 . eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, 97 . maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H,
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H A D | post_scf_work.F | 18 use sparse_matrices, only: Dscf, Escf, maxnh 80 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
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H A D | setup_H0.F | 21 use sparse_matrices, only: Dscf 132 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso)
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H A D | nlefsm.f | 21 . listhptr, listh, nspin, Dscf, Enl, 94 real(dp), intent(in) :: scell(3,3), Dscf(maxnd,nspin), 334 Di(jo) = Di(jo) + Dscf(ind,ispin)
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/dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
H A D | new_dm.F | 111 real(dp), pointer :: Dscf(:,:) local 489 real(dp), pointer :: Dscf(:,:) local 534 h_spin_dim = size(Dscf,dim=2) 607 Dscf(:,:) = D_tmp(:,:) 757 Dscf(:,:) = 0.0d0 770 Dscf(ind,2) = Dscf(ind,1) 825 Dscf(ind,7) = Dscf(ind,3) 826 Dscf(ind,8) = Dscf(ind,4) 850 Dscf(:,:) = 0.0d0 880 Dscf(ind,i2) = Datm(iio) - Dscf(ind,i1) [all …]
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H A D | compute_EKS_Harris.F90 | 28 use sparse_matrices, only: Dscf, Dold 69 DEharr = DEharr + H(io,ispin) * const * ( Dscf(io,ispin) - Dold(io,ispin) ) 70 Ebs = Ebs + H(io,ispin) * const * Dscf(io,ispin) 114 maxnh, numh, listhptr, listh, Dscf, Datm, & 133 Ekin = Ekin + H_kin(io) * Dscf(io,ispin) 134 Enl = Enl + H_vkb(io) * Dscf(io,ispin)
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