Utility types, interfaces, and procedures.
Represents an exception.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | code | = | 0 | ||
| character(len=50), | public | :: | origin | = | '(unknown)' | ||
| character(len=150), | public | :: | msg | = | '' |
Stores results from an MBD calculation
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | energy | ||||
| type(grad_t), | public | :: | dE | ||||
| real(kind=dp), | public, | allocatable | :: | mode_eigs(:) | |||
| real(kind=dp), | public, | allocatable | :: | modes(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | rpa_orders(:) | |||
| real(kind=dp), | public, | allocatable | :: | mode_eigs_k(:,:) | |||
| complex(kind=dp), | public, | allocatable | :: | modes_k(:,:,:) | |||
| complex(kind=dp), | public, | allocatable | :: | modes_k_single(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | rpa_orders_k(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | alpha_0(:) | |||
| real(kind=dp), | public, | allocatable | :: | C6(:) |
Maps from atom indexes to positions in matrices.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | allocatable | :: | i_atom(:) | |||
| integer, | public, | allocatable | :: | j_atom(:) | |||
| integer, | public | :: | n_atoms | ||||
| logical, | public | :: | parallel |
Used for measuring performance.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | active | = | .true. | ||
| integer, | public | :: | level | = | 0 | ||
| integer(kind=i8), | public, | allocatable | :: | timestamps(:) | |||
| integer(kind=i8), | public, | allocatable | :: | counts(:) | |||
| integer, | public, | allocatable | :: | levels(:) |
| procedure, public :: init => clock_init | |
| procedure, public :: clock => clock_clock | |
| procedure, public :: print => clock_print |
Represents a 1D quadrature point
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | val | ||||
| real(kind=dp), | public | :: | weight |