Parameter structure for PBE variables independent of solver.
More...
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file | pbeparm.c |
| Class PBEparm methods.
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file | pbeparm.h |
| Contains declarations for class PBEparm.
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struct | sPBEparm |
| Parameter structure for PBE variables from input files. More...
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#define | PBEPARM_MAXWRITE 20 |
| Number of things that can be written out in a single calculation.
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Parameter structure for PBE variables independent of solver.
◆ ePBEparm_calcEnergy
Define energy calculation enumeration.
Enumerator |
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PCE_NO | Do not perform energy calculation
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PCE_TOTAL | Calculate total energy only
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PCE_COMPS | Calculate per-atom energy components
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Definition at line 81 of file pbeparm.h.
◆ ePBEparm_calcForce
Define force calculation enumeration.
Enumerator |
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PCF_NO | Do not perform force calculation
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PCF_TOTAL | Calculate total force only
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PCF_COMPS | Calculate per-atom force components
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Definition at line 97 of file pbeparm.h.
◆ PBEparm_check()
VEXTERNC int PBEparm_check |
( |
PBEparm * |
thee | ) |
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Consistency check for parameter values stored in object.
- Author
- Nathan Baker
- Returns
- 1 if OK, 0 otherwise
- Parameters
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Definition at line 183 of file pbeparm.c.
◆ PBEparm_copy()
Copy PBEparm object into thee.
- Author
- Nathan Baker
- Parameters
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thee | Target for copy |
parm | Source for copy |
Definition at line 283 of file pbeparm.c.
◆ PBEparm_ctor()
Construct PBEparm object.
- Author
- Nathan Baker
- Returns
- Newly allocated and initialized PBEparm object
Definition at line 104 of file pbeparm.c.
◆ PBEparm_ctor2()
VEXTERNC int PBEparm_ctor2 |
( |
PBEparm * |
thee | ) |
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FORTRAN stub to construct PBEparm object.
- Author
- Nathan Baker
- Returns
- 1 if succesful, 0 otherwise
- Parameters
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thee | Memory location for object |
Definition at line 115 of file pbeparm.c.
◆ PBEparm_dtor()
VEXTERNC void PBEparm_dtor |
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PBEparm ** |
thee | ) |
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Object destructor.
- Author
- Nathan Baker
- Parameters
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thee | Pointer to memory location of object |
Definition at line 173 of file pbeparm.c.
◆ PBEparm_dtor2()
VEXTERNC void PBEparm_dtor2 |
( |
PBEparm * |
thee | ) |
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FORTRAN stub for object destructor.
- Author
- Nathan Baker
- Parameters
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thee | Pointer to object to be destroyed |
Definition at line 181 of file pbeparm.c.
◆ PBEparm_getIonCharge()
VEXTERNC double PBEparm_getIonCharge |
( |
PBEparm * |
thee, |
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int |
iion |
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) |
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Get charge (e) of specified ion species.
- Author
- Nathan Baker
- Returns
- Charge of ion species (e)
- Parameters
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thee | PBEparm object |
iion | Ion species ID/index |
Definition at line 65 of file pbeparm.c.
◆ PBEparm_getIonConc()
VEXTERNC double PBEparm_getIonConc |
( |
PBEparm * |
thee, |
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int |
iion |
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) |
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Get concentration (M) of specified ion species.
- Author
- Nathan Baker
- Returns
- Concentration of ion species (M)
- Parameters
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thee | PBEparm object |
iion | Ion species ID/index |
Definition at line 71 of file pbeparm.c.
◆ PBEparm_getIonRadius()
VEXTERNC double PBEparm_getIonRadius |
( |
PBEparm * |
thee, |
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int |
iion |
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) |
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Get radius (A) of specified ion species.
- Author
- Nathan Baker
- Returns
- Radius of ion species (A)
- Parameters
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thee | PBEparm object |
iion | Ion species ID/index |
Definition at line 77 of file pbeparm.c.
◆ PBEparm_parseToken()
VEXTERNC int PBEparm_parseToken |
( |
PBEparm * |
thee, |
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char |
tok[VMAX_BUFSIZE], |
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Vio * |
sock |
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) |
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Parse a keyword from an input file.
- Author
- Nathan Baker
- Returns
- 1 if matched and assigned; -1 if matched, but there's some sort of error (i.e., too few args); 0 if not matched
- Parameters
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thee | Parsing object |
tok | Token to parse |
sock | Socket for additional tokens |
Definition at line 1209 of file pbeparm.c.