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Octopus
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Octopus
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Functions/Subroutines | |
| subroutine, public | target_init_propagation (tg) |
| This routine performs all the things that must be initialized prior to a forward evolution, regarding the target. Right now some of those initializations are not done here, and should be moved. More... | |
| subroutine, public | target_get_state (tg, st) |
| This just copies the states_elec_t variable present in target, into st. More... | |
| subroutine, public | target_init (gr, kpoints, namespace, space, ions, qcs, td, w0, tg, oct, ep, mc) |
| The target is initialized, mainly by reading from the inp file. More... | |
| subroutine, public | target_end (tg, oct) |
| subroutine, public | target_output (tg, namespace, space, gr, dir, ions, hm, outp) |
| subroutine, public | target_tdcalc (tg, namespace, space, hm, gr, ions, ext_partners, psi, time, max_time) |
| Calculates, at a given point in time marked by the integer index, the integrand of the target functional: \( <Psi(t)|\hat{O}(t)|Psi(t)> \). More... | |
| subroutine, public | target_inh (psi, gr, kpoints, tg, time, inh, iter) |
| Calculates the inhomogeneous term that appears in the equation for chi, and places it into inh. More... | |
| real(real64) function, public | target_j1 (tg, namespace, gr, kpoints, qcpsi, ions) |
| Calculates the J1 functional, i.e.: \( <Psi(T)|\hat{O}|Psi(T)> \) in the time-independent case, or else \( \int_0^T dt <Psi(t)|\hat{O}(t)|Psi(t)> \) in the time-dependent case. More... | |
| subroutine, public | target_chi (tg, namespace, gr, kpoints, qcpsi_in, qcchi_out, ions) |
| Calculate \( |chi(T)> = \hat{O}(T) |psi(T)> \). More... | |
| subroutine, public target_oct_m::target_init_propagation | ( | type(target_t), intent(inout) | tg | ) |
This routine performs all the things that must be initialized prior to a forward evolution, regarding the target. Right now some of those initializations are not done here, and should be moved.
Definition at line 185 of file target.F90.
| subroutine, public target_oct_m::target_get_state | ( | type(target_t), intent(in) | tg, |
| type(states_elec_t), intent(inout) | st | ||
| ) |
This just copies the states_elec_t variable present in target, into st.
Definition at line 202 of file target.F90.
| subroutine, public target_oct_m::target_init | ( | type(grid_t), intent(in) | gr, |
| type(kpoints_t), intent(in) | kpoints, | ||
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(ions_t), intent(in) | ions, | ||
| type(opt_control_state_t), intent(inout) | qcs, | ||
| type(td_t), intent(in) | td, | ||
| real(real64), intent(in) | w0, | ||
| type(target_t), intent(inout) | tg, | ||
| type(oct_t), intent(in) | oct, | ||
| type(epot_t), intent(inout) | ep, | ||
| type(multicomm_t), intent(in) | mc | ||
| ) |
The target is initialized, mainly by reading from the inp file.
Definition at line 216 of file target.F90.
| subroutine, public target_oct_m::target_end | ( | type(target_t), intent(inout) | tg, |
| type(oct_t), intent(in) | oct | ||
| ) |
Definition at line 362 of file target.F90.
| subroutine, public target_oct_m::target_output | ( | type(target_t), intent(inout) | tg, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(grid_t), intent(in) | gr, | ||
| character(len=*), intent(in) | dir, | ||
| type(ions_t), intent(in) | ions, | ||
| type(hamiltonian_elec_t), intent(in) | hm, | ||
| type(output_t), intent(in) | outp | ||
| ) |
Definition at line 395 of file target.F90.
| subroutine, public target_oct_m::target_tdcalc | ( | type(target_t), intent(inout) | tg, |
| type(namespace_t), intent(in) | namespace, | ||
| class(space_t), intent(in) | space, | ||
| type(hamiltonian_elec_t), intent(inout) | hm, | ||
| type(grid_t), intent(in) | gr, | ||
| type(ions_t), intent(inout) | ions, | ||
| type(partner_list_t), intent(in) | ext_partners, | ||
| type(states_elec_t), intent(inout) | psi, | ||
| integer, intent(in) | time, | ||
| integer, intent(in) | max_time | ||
| ) |
Calculates, at a given point in time marked by the integer index, the integrand of the target functional: \( <Psi(t)|\hat{O}(t)|Psi(t)> \).
Definition at line 443 of file target.F90.
| subroutine, public target_oct_m::target_inh | ( | type(states_elec_t), intent(inout) | psi, |
| type(grid_t), intent(in) | gr, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(target_t), intent(inout) | tg, | ||
| real(real64), intent(in) | time, | ||
| type(states_elec_t), intent(inout) | inh, | ||
| integer, intent(in) | iter | ||
| ) |
Calculates the inhomogeneous term that appears in the equation for chi, and places it into inh.
Definition at line 486 of file target.F90.
| real(real64) function, public target_oct_m::target_j1 | ( | type(target_t), intent(inout) | tg, |
| type(namespace_t), intent(in) | namespace, | ||
| type(grid_t), intent(in) | gr, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(opt_control_state_t), intent(inout) | qcpsi, | ||
| type(ions_t), intent(in), optional | ions | ||
| ) |
Calculates the J1 functional, i.e.: \( <Psi(T)|\hat{O}|Psi(T)> \) in the time-independent case, or else \( \int_0^T dt <Psi(t)|\hat{O}(t)|Psi(t)> \) in the time-dependent case.
Definition at line 577 of file target.F90.
| subroutine, public target_oct_m::target_chi | ( | type(target_t), intent(inout) | tg, |
| type(namespace_t), intent(in) | namespace, | ||
| type(grid_t), intent(in) | gr, | ||
| type(kpoints_t), intent(in) | kpoints, | ||
| type(opt_control_state_t), intent(inout), target | qcpsi_in, | ||
| type(opt_control_state_t), intent(inout), target | qcchi_out, | ||
| type(ions_t), intent(in) | ions | ||
| ) |
Calculate \( |chi(T)> = \hat{O}(T) |psi(T)> \).
Definition at line 629 of file target.F90.
1.9.4