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Octopus
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Octopus
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Functions/Subroutines | |
| subroutine, public | total_force_calculate (space, namespace, gr, ions, hm, st, x) |
| This computes the total forces on the ions created by the electrons (it excludes the force due to possible time-dependent external fields). More... | |
| subroutine, public | forces_costate_calculate (gr, namespace, ions, hm, psi, chi, ff, qq) |
| subroutine, public | forces_calculate (gr, namespace, ions, hm, ext_partners, st, ks, vhxc_old, t, dt) |
| subroutine, public | forces_set_total_to_zero (ions, force) |
| subroutine | forces_compute_total_torque (ions, total_torque) |
| Computes the total torque acting on the system. More... | |
| subroutine, public | forces_write_info (iunit, ions, dir, namespace) |
| subroutine | forces_from_nlcc (mesh, ions, spin_channels, vxc, force_nlcc) |
| subroutine | forces_from_scf (mesh, ions, spin_channels, vhxc, vhxc_old, force_scf) |
| subroutine | total_force_from_local_potential (mesh, space, vpsl, gdensity, force) |
| subroutine | symmetrize_force (ions, force) |
| Given the forces on all atoms, this symmetrizes them using symmorphic and non-symmorphic operations. More... | |
| subroutine | dforces_gather (ions, force) |
| subroutine | dforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force) |
| subroutine, public | 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... | |
| subroutine | dforces_from_nonlocal_potential (gr, namespace, space, ions, hm, st, force_nl, force_u, grad_rho) |
| subroutine | dtotal_force_from_potential (space, namespace, gr, ions, hm, st, x) |
| subroutine, public | dforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level, vxc_response) |
| Computes the derivative of the ionic forces with respect to the strength \(\lambda\) of an external perturbation, from the linear response of the orbitals. More... | |
| subroutine, public | dforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level, vxc_response) |
| 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... | |
| subroutine | zforces_gather (ions, force) |
| subroutine | zforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force) |
| subroutine, public | 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... | |
| subroutine | zforces_from_nonlocal_potential (gr, namespace, space, ions, hm, st, force_nl, force_u, grad_rho) |
| subroutine | ztotal_force_from_potential (space, namespace, gr, ions, hm, st, x) |
| subroutine, public | zforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level, vxc_response) |
| Computes the derivative of the ionic forces with respect to the strength \(\lambda\) of an external perturbation, from the linear response of the orbitals. More... | |
| subroutine, public | zforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level, vxc_response) |
| 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... | |
| subroutine, public forces_oct_m::total_force_calculate | ( | class(space_t), intent(in) | space, |
| class(namespace_t), intent(in) | namespace, | ||
| type(grid_t), intent(in) | gr, | ||
| type(ions_t), intent(in) | ions, | ||
| type(hamiltonian_elec_t), intent(in) | hm, | ||
| type(states_elec_t), intent(in) | st, | ||
| real(real64), dimension(:), intent(inout) | x | ||
| ) |
This computes the total forces on the ions created by the electrons (it excludes the force due to possible time-dependent external fields).
Definition at line 194 of file forces.F90.
| subroutine, public forces_oct_m::forces_costate_calculate | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| type(ions_t), intent(inout) | ions, | ||
| type(hamiltonian_elec_t), intent(in) | hm, | ||
| type(states_elec_t), intent(in) | psi, | ||
| type(states_elec_t), intent(in) | chi, | ||
| real(real64), dimension(:, :), intent(inout) | ff, | ||
| real(real64), dimension(:, :), intent(in) | |||
| ) |
Definition at line 219 of file forces.F90.
| subroutine, public forces_oct_m::forces_calculate | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| type(ions_t), intent(inout) | ions, | ||
| type(hamiltonian_elec_t), intent(inout) | hm, | ||
| type(partner_list_t), intent(in) | ext_partners, | ||
| type(states_elec_t), intent(inout) | st, | ||
| type(v_ks_t), intent(in) | ks, | ||
| real(real64), dimension(:,:), intent(in), optional | vhxc_old, | ||
| real(real64), intent(in), optional | t, | ||
| real(real64), intent(in), optional | dt | ||
| ) |
Definition at line 340 of file forces.F90.
| subroutine, public forces_oct_m::forces_set_total_to_zero | ( | type(ions_t), intent(in) | ions, |
| real(real64), dimension(:, :), intent(inout) | force | ||
| ) |
Definition at line 545 of file forces.F90.
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Computes the total torque acting on the system.
Definition at line 568 of file forces.F90.
| subroutine, public forces_oct_m::forces_write_info | ( | integer, intent(in) | iunit, |
| type(ions_t), intent(in) | ions, | ||
| character(len=*), intent(in) | dir, | ||
| type(namespace_t), intent(in) | namespace | ||
| ) |
Definition at line 594 of file forces.F90.
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Definition at line 655 of file forces.F90.
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Definition at line 709 of file forces.F90.
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Definition at line 773 of file forces.F90.
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Given the forces on all atoms, this symmetrizes them using symmorphic and non-symmorphic operations.
Definition at line 798 of file forces.F90.
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Definition at line 900 of file forces.F90.
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Definition at line 941 of file forces.F90.
| subroutine, public forces_oct_m::dforces_from_potential | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(hamiltonian_elec_t), intent(in) | hm, | ||
| type(states_elec_t), intent(in) | st, | ||
| real(real64), dimension(:, :), intent(out) | force, | ||
| real(real64), dimension(:, :), intent(out) | force_loc, | ||
| real(real64), dimension(:, :), intent(out) | force_nl, | ||
| real(real64), dimension(:, :), intent(out) | 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.
Definition at line 1000 of file forces.F90.
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Definition at line 1056 of file forces.F90.
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Definition at line 1185 of file forces.F90.
| subroutine, public forces_oct_m::dforces_derivative | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(epot_t), intent(in) | ep, | ||
| type(states_elec_t), intent(in) | st, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(lr_t), intent(in) | lr, | ||
| type(lr_t), intent(in) | lr2, | ||
| complex(real64), dimension(:,:), intent(out) | force_deriv, | ||
| integer, intent(in) | lda_u_level, | ||
| real(real64), dimension(:,:), intent(in), optional | vxc_response | ||
| ) |
Computes the derivative of the ionic forces with respect to the strength \(\lambda\) of an external perturbation, from the linear response of the orbitals.
Given the response orbitals \(\delta\psi^{+}\) (lr, frequency \(+\omega\)) and \(\delta\psi^{-}\) (lr2, frequency \(-\omega\)), and the corresponding first-order density
\[ \delta n(\vec{r}) = \sum_{nk} w_k f_{nk} \left[ \psi^{*}_{nk}\,\delta\psi^{+}_{nk} + \left(\delta\psi^{-}_{nk}\right)^{*} \psi_{nk} \right]\,, \]
this routine computes, for each ion \(I\) and direction \(\alpha\),
\[ \frac{dF_{I\alpha}}{d\lambda} = -\sum_{nk} w_k f_{nk} \left[ \langle \delta\psi^{-}_{nk} | \partial_{R_{I\alpha}} \hat{V}^{\rm nl}_I | \psi_{nk} \rangle + \langle \psi_{nk} | \partial_{R_{I\alpha}} \hat{V}^{\rm nl}_I | \delta\psi^{+}_{nk} \rangle \right] - \int d^3r\, v^{\rm loc}_I(\vec{r})\, \partial_\alpha \delta n(\vec{r}) - \int d^3r\, \rho^{\rm core}_I(\vec{r})\, \partial_\alpha \delta\bar{v}_{\rm xc}(\vec{r})\,. \]
The nonlocal term is evaluated by moving \(\partial_{R_{I\alpha}}\) onto the orbitals as \(-\partial_\alpha\). The local term uses integration by parts, so that the gradient acts on \(\delta n\) instead of the singular local potential. The last term is the non-linear core correction (NLCC): \(\delta\bar{v}_{\rm xc}\) is the spin-channel average of the xc response potential \(\delta v_{\rm xc} = f_{\rm xc}\,\delta n\), which must be provided by the caller as vxc_response (computed e.g. by dsternheimer_calc_vxc_response; for ionic perturbations \(\delta n\) must include the core-density response). As in forces_from_nlcc (Eq. 9 of Kronik et al., J. Chem. Phys. 115, 4322 (2001)), integration by parts puts the gradient on \(\delta v_{\rm xc}\), avoiding the ill-defined gradient of \(\rho^{\rm core}\) at the nucleus. Only the xc response belongs in vxc_response: the core density enters \(E_{\rm xc}[n+\rho^{\rm core}]\) but not the Hartree energy, so passing the full \(\delta v_{\rm Hxc}\) (as returned by sternheimer_calc_hvar) would add a spurious term.
Note: the occupations \(f_{nk}\) used here differ from the weights of lr_build_dl_rho for metallic smearing.
| [out] | force_deriv | (spacedim, ionsnatoms) |
| [in] | vxc_response | (grnp, stdnspin) xc response potential fxc*dn |
Definition at line 1275 of file forces.F90.
| subroutine, public forces_oct_m::dforces_born_charges | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(epot_t), intent(in) | ep, | ||
| type(states_elec_t), intent(in) | st, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(lr_t), dimension(:), intent(in) | lr, | ||
| type(lr_t), dimension(:), intent(in) | lr2, | ||
| type(born_charges_t), intent(inout) | born_charges, | ||
| integer, intent(in) | lda_u_level, | ||
| real(real64), dimension(:,:,:), intent(in), optional | vxc_response | ||
| ) |
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)
| [in] | lr | (spacedim) |
| [in] | lr2 | (spacedim) |
| [in] | vxc_response | (grnp, stdnspin, spacedim) per field direction |
Definition at line 1460 of file forces.F90.
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Definition at line 1578 of file forces.F90.
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Definition at line 1619 of file forces.F90.
| subroutine, public forces_oct_m::zforces_from_potential | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(hamiltonian_elec_t), intent(in) | hm, | ||
| type(states_elec_t), intent(in) | st, | ||
| real(real64), dimension(:, :), intent(out) | force, | ||
| real(real64), dimension(:, :), intent(out) | force_loc, | ||
| real(real64), dimension(:, :), intent(out) | force_nl, | ||
| real(real64), dimension(:, :), intent(out) | 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.
Definition at line 1678 of file forces.F90.
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Definition at line 1734 of file forces.F90.
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Definition at line 1863 of file forces.F90.
| subroutine, public forces_oct_m::zforces_derivative | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(epot_t), intent(in) | ep, | ||
| type(states_elec_t), intent(in) | st, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(lr_t), intent(in) | lr, | ||
| type(lr_t), intent(in) | lr2, | ||
| complex(real64), dimension(:,:), intent(out) | force_deriv, | ||
| integer, intent(in) | lda_u_level, | ||
| complex(real64), dimension(:,:), intent(in), optional | vxc_response | ||
| ) |
Computes the derivative of the ionic forces with respect to the strength \(\lambda\) of an external perturbation, from the linear response of the orbitals.
Given the response orbitals \(\delta\psi^{+}\) (lr, frequency \(+\omega\)) and \(\delta\psi^{-}\) (lr2, frequency \(-\omega\)), and the corresponding first-order density
\[ \delta n(\vec{r}) = \sum_{nk} w_k f_{nk} \left[ \psi^{*}_{nk}\,\delta\psi^{+}_{nk} + \left(\delta\psi^{-}_{nk}\right)^{*} \psi_{nk} \right]\,, \]
this routine computes, for each ion \(I\) and direction \(\alpha\),
\[ \frac{dF_{I\alpha}}{d\lambda} = -\sum_{nk} w_k f_{nk} \left[ \langle \delta\psi^{-}_{nk} | \partial_{R_{I\alpha}} \hat{V}^{\rm nl}_I | \psi_{nk} \rangle + \langle \psi_{nk} | \partial_{R_{I\alpha}} \hat{V}^{\rm nl}_I | \delta\psi^{+}_{nk} \rangle \right] - \int d^3r\, v^{\rm loc}_I(\vec{r})\, \partial_\alpha \delta n(\vec{r}) - \int d^3r\, \rho^{\rm core}_I(\vec{r})\, \partial_\alpha \delta\bar{v}_{\rm xc}(\vec{r})\,. \]
The nonlocal term is evaluated by moving \(\partial_{R_{I\alpha}}\) onto the orbitals as \(-\partial_\alpha\). The local term uses integration by parts, so that the gradient acts on \(\delta n\) instead of the singular local potential. The last term is the non-linear core correction (NLCC): \(\delta\bar{v}_{\rm xc}\) is the spin-channel average of the xc response potential \(\delta v_{\rm xc} = f_{\rm xc}\,\delta n\), which must be provided by the caller as vxc_response (computed e.g. by zsternheimer_calc_vxc_response; for ionic perturbations \(\delta n\) must include the core-density response). As in forces_from_nlcc (Eq. 9 of Kronik et al., J. Chem. Phys. 115, 4322 (2001)), integration by parts puts the gradient on \(\delta v_{\rm xc}\), avoiding the ill-defined gradient of \(\rho^{\rm core}\) at the nucleus. Only the xc response belongs in vxc_response: the core density enters \(E_{\rm xc}[n+\rho^{\rm core}]\) but not the Hartree energy, so passing the full \(\delta v_{\rm Hxc}\) (as returned by sternheimer_calc_hvar) would add a spurious term.
Note: the occupations \(f_{nk}\) used here differ from the weights of lr_build_dl_rho for metallic smearing.
| [out] | force_deriv | (spacedim, ionsnatoms) |
| [in] | vxc_response | (grnp, stdnspin) xc response potential fxc*dn |
Definition at line 1953 of file forces.F90.
| subroutine, public forces_oct_m::zforces_born_charges | ( | type(grid_t), intent(in) | gr, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(epot_t), intent(in) | ep, | ||
| type(states_elec_t), intent(in) | st, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(lr_t), dimension(:), intent(in) | lr, | ||
| type(lr_t), dimension(:), intent(in) | lr2, | ||
| type(born_charges_t), intent(inout) | born_charges, | ||
| integer, intent(in) | lda_u_level, | ||
| complex(real64), dimension(:,:,:), intent(in), optional | vxc_response | ||
| ) |
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)
| [in] | lr | (spacedim) |
| [in] | lr2 | (spacedim) |
| [in] | vxc_response | (grnp, stdnspin, spacedim) per field direction |
Definition at line 2145 of file forces.F90.
1.9.4