mbd_geom Module
Representing a molecule or a crystal unit cell.
Uses
-
- mbd_lapack
- mbd_defaults
- mbd_gradients
- mbd_mpi
- mbd_vdw_param
- mbd_blacs
- mbd_formulas
- mbd_constants
- mbd_utils
Derived Types
type, public :: param_t
Calculation-wide paramters.
type, public :: geom_t
Represents a molecule or a crystal unit cell.
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public, | allocatable | :: | coords(:,:) |
(, a.u.) Atomic coordinates. |
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| real(kind=dp), | public, | allocatable | :: | lattice(:,:) |
(, a.u.) Lattice vectors in columns, unallocated if not periodic. |
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| integer, | public, | allocatable | :: | k_grid(:) |
Number of -points along reciprocal axes. |
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| real(kind=dp), | public, | allocatable | :: | custom_k_pts(:,:) |
Custom -point grid. |
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| character(len=10), | public | :: | parallel_mode | = | 'auto' |
Type of parallelization: |
|
| logical, | public | :: | get_eigs | = | .false. |
Whether to keep MBD eigenvalues |
|
| logical, | public | :: | get_modes | = | .false. |
Whether to calculate MBD eigenvectors |
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| logical, | public | :: | do_rpa | = | .false. |
Whether to calculate MBD energy by frequency integration |
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| logical, | public | :: | get_rpa_orders | = | .false. |
Whether to calculate RPA orders |
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| type(logger_t), | public | :: | log |
Used for logging |
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| integer, | public | :: | mpi_comm | = | MPI_COMM_WORLD |
MPI communicator |