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| subroutine, public | forces_oct_m::total_force_calculate (space, gr, ions, ep, st, kpoints, x, lda_u) |
| | This computes the total forces on the ions created by the electrons (it excludes the force due to possible time-dependent external fields). More...
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| subroutine, public | forces_oct_m::forces_costate_calculate (gr, namespace, ions, hm, psi, chi, ff, qq) |
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| subroutine | force1 (qq, res, pdot3) |
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| subroutine, public | forces_oct_m::forces_calculate (gr, namespace, ions, hm, ext_partners, st, ks, vhxc_old, t, dt) |
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| subroutine | forces_oct_m::forces_set_total_to_zero (ions, force) |
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| subroutine | forces_oct_m::forces_compute_total_torque (ions, total_torque) |
| | Computes the total torque acting on the system. More...
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| subroutine, public | forces_oct_m::forces_write_info (iunit, ions, dir, namespace) |
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| subroutine | forces_oct_m::forces_from_nlcc (mesh, ions, spin_channels, vxc, force_nlcc) |
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| subroutine | forces_oct_m::forces_from_scf (mesh, ions, spin_channels, vhxc, vhxc_old, force_scf) |
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| subroutine | forces_oct_m::total_force_from_local_potential (mesh, space, vpsl, gdensity, force) |
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| subroutine | forces_oct_m::dforces_gather (ions, force) |
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| subroutine | forces_oct_m::dforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force) |
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| subroutine, public | forces_oct_m::dforces_from_potential (gr, namespace, space, ions, hm, st, force, force_loc, force_nl, force_u) |
| | Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12. More...
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| subroutine | forces_oct_m::dtotal_force_from_potential (space, gr, ions, ep, st, kpoints, x, lda_u_level) |
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| subroutine, public | forces_oct_m::dforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level) |
| |
| subroutine, public | forces_oct_m::dforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level) |
| | lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i) More...
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| subroutine | forces_oct_m::zforces_gather (ions, force) |
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| subroutine | forces_oct_m::zforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force) |
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| subroutine, public | forces_oct_m::zforces_from_potential (gr, namespace, space, ions, hm, st, force, force_loc, force_nl, force_u) |
| | Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12. More...
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| subroutine | forces_oct_m::ztotal_force_from_potential (space, gr, ions, ep, st, kpoints, x, lda_u_level) |
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| subroutine, public | forces_oct_m::zforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level) |
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| subroutine, public | forces_oct_m::zforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level) |
| | lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i) More...
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1.9.4