mod_structureout¶
Provide an interface to the structure.out file which contains total energy predictions of all structures in the dataset. author: Alexander Knoll
Dependencies¶
Uses
Derived Types Summary¶
| Name | Description |
|---|---|
StructureOut |
A class for writing the energy.out file |
Procedures Summary¶
| Name | Type | Description |
|---|---|---|
constructor_structure_out |
Function | Construct a new StructureOut object. |
Derived Types Details¶
type StructureOut¶
A class for writing the energy.out file
Components
-
name: character– The name of the file. – Inherited from GenericFile -
path: character– The relative or absolute path to the file. – Inherited from GenericFile -
iomsg: character– Inherited from GenericFile -
fileunit: integer– Fortran file unit ID. -1 is the (invalid) default and has to be changed to an actual fileunit, preferably using new_unit in the intrinsic open() routine. – Inherited from GenericFile -
ios: integer– I/O status. 0 is the default and indicates that no error has occurred. Any other value indicates an error. – Inherited from GenericFile
Type-Bound Procedures
| Name | Attributes | Binding |
|---|---|---|
| open | public | ⇒ open_abstract_file |
| close | public | ⇒ close_abstract_file |
| check_ios | public | ⇒ check_ios |
Inherits
Interface Details¶
interface StructureOut¶
Procedure Details¶
function constructor_structure_out¶
function constructor_structure_out( &
filename, &
path, &
action &
)Construct a new StructureOut object.
Arguments
-
filename: character [in]– The name of the file. -
path: character [in]– The relative path to the file on disk. -
action: character [in]– action to be performed on file.
Called By