compute interactions between quantum fragment and short-range classical fragments
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | parameter | :: | ORDER | = | 4 |
compute classical atom - quantum ion interaction energy
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_type), | intent(inout), | dimension(:) | :: | atoms | list of classical atoms |
|
| class(nucleus_type), | intent(inout), | dimension(:) | :: | nuclei | list of ions to compute interactions with |
|
| real(kind=dp), | intent(out) | :: | energy | resulting energy of interaction |
||
| integer, | intent(in) | :: | at_st | index of the atom to start electrostatic treatment |
||
| integer, | intent(in) | :: | at_end | index of the atom to finish electrostatic treatment |
compute forces from classical atom - quantum ion interactions (stored in FION matrix (through pointers))
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_type), | intent(inout), | dimension(:) | :: | atoms | list of classical atoms |
|
| class(nucleus_type), | intent(inout), | dimension(:) | :: | nuclei | list of ions to compute interactions with |
|
| integer, | intent(in) | :: | at_st | index of the atom to start electrostatic treatment |
||
| integer, | intent(in) | :: | at_end | index of the atom to finish electrostatic treatment |
compute forces from classical atom - quantum electrons interactions (stored FION matrix (through pointers))
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_type), | intent(in), | dimension(:) | :: | atoms | list of atoms |
|
| real(kind=dp), | intent(in), | dimension(:,:,:), contiguous, target | :: | density | electronic density |
|
| type(cell_type), | intent(in) | :: | cell | lattice data |
||
| integer, | intent(in) | :: | x_start | index of starting X-plane (CPMD parallelization stuff) |
||
| integer, | intent(in) | :: | x_end | index of final X-plane (CPMD parallelization stuff) |
||
| integer, | intent(in) | :: | id_start | index of the atom to start electrostatic treatment |
||
| integer, | intent(in) | :: | id_end | index of the atom to finish electrostatic treatment |
compute potential classical atom on quantum fragment
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_type), | intent(in), | dimension(:) | :: | atoms | list of SR atoms |
|
| real(kind=dp), | intent(inout), | dimension(:,:,:), contiguous, target | :: | potential | potential on the electronic grid |
|
| type(cell_type), | intent(in) | :: | cell | lattice data |
||
| integer, | intent(in) | :: | x_start | index of starting X-plane (CPMD parallelization stuff) |
||
| integer, | intent(in) | :: | x_end | index of final X-plane (CPMD parallelization stuff) |
||
| integer, | intent(in) | :: | id_start | Index of the atom to start electrostatic treatment |
||
| integer, | intent(in) | :: | id_end | Index of the atom to finish electrostatic treatment |