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Octopus
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Octopus
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This module implements a unit-test like runmode for Octopus. More...
This module implements a unit-test like runmode for Octopus.
Data Types | |
| type | test_parameters_t |
Functions/Subroutines | |
| subroutine, public | test_run (namespace) |
| subroutine | test_hartree (param, namespace) |
| subroutine | test_helmholtz_decomposition (namespace) |
| subroutine | test_linear_solver (namespace) |
| subroutine | test_projector (param, namespace) |
| subroutine | test_dft_u (param, namespace) |
| subroutine | test_hamiltonian (param, namespace) |
| subroutine | test_density_calc (param, namespace) |
| subroutine | test_boundaries (param, namespace) |
| subroutine | test_exponential (param, namespace) |
| subroutine | test_subspace_diagonalization (param, namespace) |
| subroutine | test_batch_ops (param, namespace) |
| subroutine | test_derivatives (param, namespace) |
| subroutine | test_orthogonalization (param, namespace) |
| subroutine | test_interpolation (param, namespace) |
| subroutine | test_ion_interaction (namespace) |
| subroutine | test_prints_info_batch (st, gr, psib, string) |
| subroutine | test_clock () |
| subroutine | test_cgal () |
| subroutine | test_dense_eigensolver () |
| subroutine | test_batch_set_gaussian (psib, mesh) |
| subroutine | test_grid_interpolation () |
| subroutine | test_iihash () |
| subroutine | test_sihash () |
| subroutine | test_sphash (namespace) |
| subroutine | test_regridding (namespace) |
| subroutine | test_vecpot_analytical (namespace) |
| Here, analytical formulation for vector potential and B field are used. Ref: Sangita Sen and Erik I. Tellgren, J. Chem. Theory Comput. 17, 3 (2021). Analytical input for vector potential \( A_{r}= 1/3[ -xz, yz, x^2 - y^2] \) When bounded, above expression is multiplied with gaussian envelope \( (1/box_size)*exp^(-x^2-y^2-z^2)] \). More... | |
| subroutine | multigrid_test_interpolation (mgrid, space) |
| subroutine | test_current_density (namespace) |
| Here we test the different contributions to the total electronic current density. More... | |
| subroutine | set_hydrogen_states (psib, mesh, namespace, alpha, a0) |
| complex(real64) function | lc_hydrogen_state (rr, alpha, a0) |
| real(real64) function | psi_1s (rr, a0) |
| real(real64) function | psi_2s (rr, a0) |
| real(real64) function | dr_psi_1s (rr, a0) |
| real(real64) function | dr_psi_2s (rr, a0) |
Variables | |
| real(real64) | shift_aux |
| type(derivatives_t), pointer | der_aux => null() |
| type(preconditioner_t) | prec_aux |
| subroutine, public test_oct_m::test_run | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_hartree | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_helmholtz_decomposition | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_linear_solver | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_projector | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_dft_u | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_hamiltonian | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_density_calc | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_boundaries | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_exponential | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_subspace_diagonalization | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_batch_ops | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_derivatives | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_orthogonalization | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_interpolation | ( | type(test_parameters_t), intent(in) | param, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| subroutine test_oct_m::test_ion_interaction | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_prints_info_batch | ( | type(states_elec_t), intent(in) | st, |
| type(grid_t), intent(in) | gr, | ||
| class(batch_t), intent(inout) | psib, | ||
| character(*), intent(in), optional | string | ||
| ) |
| subroutine test_oct_m::test_sphash | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_regridding | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::test_vecpot_analytical | ( | type(namespace_t), intent(in) | namespace | ) |
Here, analytical formulation for vector potential and B field are used. Ref: Sangita Sen and Erik I. Tellgren, J. Chem. Theory Comput. 17, 3 (2021). Analytical input for vector potential \( A_{r}= 1/3[ -xz, yz, x^2 - y^2] \) When bounded, above expression is multiplied with gaussian envelope \( (1/box_size)*exp^(-x^2-y^2-z^2)] \).
| subroutine test_oct_m::multigrid_test_interpolation | ( | type(multigrid_t), intent(in) | mgrid, |
| class(space_t), intent(in) | space | ||
| ) |
| subroutine test_oct_m::test_current_density | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine test_oct_m::set_hydrogen_states | ( | class(batch_t), intent(inout) | psib, |
| class(mesh_t), intent(in) | mesh, | ||
| type(namespace_t), intent(in) | namespace, | ||
| complex(real64), intent(in) | alpha, | ||
| real(real64), intent(in) | a0 | ||
| ) |
| complex(real64) function test_oct_m::lc_hydrogen_state | ( | real(real64), intent(in) | rr, |
| complex(real64), intent(in) | alpha, | ||
| real(real64), intent(in) | a0 | ||
| ) |
| real(real64) function test_oct_m::psi_1s | ( | real(real64), intent(in) | rr, |
| real(real64), intent(in) | a0 | ||
| ) |
| real(real64) function test_oct_m::psi_2s | ( | real(real64), intent(in) | rr, |
| real(real64), intent(in) | a0 | ||
| ) |
| real(real64) function test_oct_m::dr_psi_1s | ( | real(real64), intent(in) | rr, |
| real(real64), intent(in) | a0 | ||
| ) |
| real(real64) function test_oct_m::dr_psi_2s | ( | real(real64), intent(in) | rr, |
| real(real64), intent(in) | a0 | ||
| ) |
| type(derivatives_t), pointer test_oct_m::der_aux => null() |
| type(preconditioner_t) test_oct_m::prec_aux |
1.9.4