Basic structure representation of the system of interest
Constructor for structure representations
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(structure_type), | intent(out) | :: | self |
Instance of the structure representation |
||
| integer, | intent(in) | :: | num(:) |
Atomic numbers |
||
| character(len=*), | intent(in) | :: | sym(:) |
Element symbols |
||
| real(kind=wp), | intent(in) | :: | xyz(:,:) |
Cartesian coordinates |
||
| real(kind=wp), | intent(in), | optional | :: | charge |
Total charge |
|
| integer, | intent(in), | optional | :: | uhf |
Number of unpaired electrons |
|
| real(kind=wp), | intent(in), | optional | :: | lattice(:,:) |
Lattice parameters |
|
| logical, | intent(in), | optional | :: | periodic(:) |
Periodic directions |
|
| type(structure_info), | intent(in), | optional | :: | info |
Vendor specific structure information |
|
| integer, | intent(in), | optional | :: | bond(:,:) |
Bond topology of the system |
Simplified constructor for structure representations
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(structure_type), | intent(out) | :: | self |
Instance of the structure representation |
||
| integer, | intent(in) | :: | num(:) |
Atomic numbers |
||
| real(kind=wp), | intent(in) | :: | xyz(:,:) |
Cartesian coordinates |
||
| real(kind=wp), | intent(in), | optional | :: | charge |
Total charge |
|
| integer, | intent(in), | optional | :: | uhf |
Number of unpaired electrons |
|
| real(kind=wp), | intent(in), | optional | :: | lattice(:,:) |
Lattice parameters |
|
| logical, | intent(in), | optional | :: | periodic(:) |
Periodic directions |
|
| type(structure_info), | intent(in), | optional | :: | info |
Vendor specific structure information |
|
| integer, | intent(in), | optional | :: | bond(:,:) |
Bond topology of the system |
Simplified constructor for structure representations
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(structure_type), | intent(out) | :: | self |
Instance of the structure representation |
||
| character(len=*), | intent(in) | :: | sym(:) |
Element symbols |
||
| real(kind=wp), | intent(in) | :: | xyz(:,:) |
Cartesian coordinates |
||
| real(kind=wp), | intent(in), | optional | :: | charge |
Total charge |
|
| integer, | intent(in), | optional | :: | uhf |
Number of unpaired electrons |
|
| real(kind=wp), | intent(in), | optional | :: | lattice(:,:) |
Lattice parameters |
|
| logical, | intent(in), | optional | :: | periodic(:) |
Periodic directions |
|
| type(structure_info), | intent(in), | optional | :: | info |
Vendor specific structure information |
|
| integer, | intent(in), | optional | :: | bond(:,:) |
Bond topology of the system |
Structure representation
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | allocatable | :: | bond(:,:) |
Bond indices |
||
| real(kind=wp), | public | :: | charge | = | 0.0_wp |
Total charge |
|
| character(len=:), | public, | allocatable | :: | comment |
Comment, name or identifier for this structure |
||
| integer, | public, | allocatable | :: | id(:) |
Species identifier |
||
| type(structure_info), | public | :: | info | = | structure_info() |
Vendor specific structure annotations |
|
| real(kind=wp), | public, | allocatable | :: | lattice(:,:) |
Lattice parameters |
||
| integer, | public | :: | nat | = | 0 |
Number of atoms |
|
| integer, | public | :: | nbd | = | 0 |
Number of bonds |
|
| integer, | public | :: | nid | = | 0 |
Number of unique species |
|
| integer, | public, | allocatable | :: | num(:) |
Atomic number for each species |
||
| type(pdb_data), | public, | allocatable | :: | pdb(:) |
PDB atomic data annotations |
||
| logical, | public, | allocatable | :: | periodic(:) |
Periodic directions |
||
| type(sdf_data), | public, | allocatable | :: | sdf(:) |
SDF atomic data annotations |
||
| character(len=symbol_length), | public, | allocatable | :: | sym(:) |
Element symbol for each species |
||
| integer, | public | :: | uhf | = | 0 |
Number of unpaired electrons |
|
| real(kind=wp), | public, | allocatable | :: | xyz(:,:) |
Cartesian coordinates, in Bohr |
Constructor for structure representations
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(structure_type), | intent(out) | :: | self |
Instance of the structure representation |
||
| integer, | intent(in) | :: | num(:) |
Atomic numbers |
||
| character(len=*), | intent(in) | :: | sym(:) |
Element symbols |
||
| real(kind=wp), | intent(in) | :: | xyz(:,:) |
Cartesian coordinates |
||
| real(kind=wp), | intent(in), | optional | :: | charge |
Total charge |
|
| integer, | intent(in), | optional | :: | uhf |
Number of unpaired electrons |
|
| real(kind=wp), | intent(in), | optional | :: | lattice(:,:) |
Lattice parameters |
|
| logical, | intent(in), | optional | :: | periodic(:) |
Periodic directions |
|
| type(structure_info), | intent(in), | optional | :: | info |
Vendor specific structure information |
|
| integer, | intent(in), | optional | :: | bond(:,:) |
Bond topology of the system |