NWPW RETIRED

From NWChem

Contents 1 WAVEFUNCTION_INITIALIZER 2 Old Style Input (version 3.3) to WAVEFUNCTION_INITIALIZER 3 V_WAVEFUNCTION_INITIALIZER 4 WAVEFUNCTION_EXPANDER

WAVEFUNCTION_INITIALIZER

The functionality of this task is now performed automatically. For backward compatibility, we provide a description of the input to this task.

The wavefunction_initializer task is used to generate an initial wavefunction datafile. Input to the WAVEFUNCTION_INITIALIZER task is contained within the WAVEFUNCTION_INITIALIZER sub-block.

PSPW 
... 
 WAVEFUNCTION_INITIALIZER 
   ... 
 END 
...
END

To run a WAVEFUNCTION_INITIALIZER calculation the following directive is used:

TASK PSPW WAVEFUNCTION_INITIALIZER

Listed below is the format of a WAVEFUNCTION_INITIALIZER sub-block.

PSPW
... 
 WAVEFUNCTION_INITIALIZER 
   CELL_NAME: <string cell_name> 
   WAVEFUNCTION_FILENAME: <string wavefunction_name default input_movecs> 
   (RESTRICTED||UNRESTRICTED)
   if (RESTRICTED) 
     RESTRICTED_ELECTRONS: <integer restricted electrons> 
   if (UNRESTRICTED) 
     UP_ELECTRONS: <integer up_electrons> 
     DOWN_ELECTRONS: <integer down_electrons> 
 END
...
END

The following list describes the input for the WAVEFUNCTION_INITIALIZER sub-block.

• <cell_name> - name of the simulation_cell named <cell_name>. See Simulation Cell.
• <wavefunction_name> - name that will point to a wavefunction file.
• RESTRICTED - keyword specifying that the calculation is restricted.
• UNRESTRICTED - keyword specifying that the calculation is unrestricted.
• <restricted_electrons> - number of restricted electrons. Not used if an UNRESTRICTED calculation.
• <up_electronsh> - number of spin-up electrons. Not used if a RESTRICTED calculation.
• <down_electrons> - number of spin-down electrons. Not used if a RESTRICTED calculation.

Old Style Input (version 3.3) to WAVEFUNCTION_INITIALIZER

For backward compatibility, the input to the WAVEFUNCTION_INITIALIZER sub-block can also be of the form

PSPW
... 
 WAVEFUNCTION_INITIALIZER 
   CELL_NAME: <string cell_name> 
   WAVEFUNCTION_FILENAME: <string wavefunction_name default input_movecs> 
   (RESTRICTED||UNRESTRICTED)

   [UP_FILLING: <integer up_filling> [0 0 0 0] <integer kx ky kz> (-2||-1||1||2)] 
   [DOWN_FILLING: <integer down_filling> [0 0 0 0] <integer kx ky kz> (-2||-1||1||2)] 
 END
...
END

where

• <cell_name> - name of the simulation_cell named <cell_name>. See Simulation Cell.
• <wavefunction_name> - name that will point to a wavefunction file.
• RESTRICTED - keyword specifying that the calculation is restricted.
• UNRESTRICTED - keyword specifying that the calculation is unrestricted.
• <up_filling> - number of restricted molecular orbitals if RESTRICTED and number of spin-up molecular orbitals if UNRESTRICTED.
• <down_filling> - number of spin-down molecular orbitals if UNRESTRICTED. Not used if a RESTRICTED calculation.
• <kx ky kz> - specifies which planewave is to be filled.

The values for the planewave ( − 2 | | − 1 | | 1 | | 2) are used to represent whether the specified planewave is a cosine or a sine function, in addition random noise can be added to these base functions. That is + 1 represents a cosine function, and − 1 represents a sine function. The + 2 and − 2 values are used to represent a cosine function with random components added and a sine function with random components added respectively.

V_WAVEFUNCTION_INITIALIZER

The functionality of this task is now performed automatically. For backward compatibility, we provide a description of the input to this task.

The v_wavefunction_initializer task is used to generate an initial velocity wavefunction datafile. Input to the V_WAVEFUNCTION_INITIALIZER task is contained within the V_WAVEFUNCTION_INITIALIZER sub-block.

PSPW 
... 
 V_WAVEFUNCTION_INITIALIZER 
   ... 
 END 
...
END

To run a V_WAVEFUNCTION_INITIALIZER calculation the following directive is used:

TASK PSPW WAVEFUNCTION_INITIALIZER

Listed below is the format of a V_WAVEFUNCTION_INITIALIZER sub-block.

PSPW
... 
 V_WAVEFUNCTION_INITIALIZER 
   V_WAVEFUNCTION_FILENAME: <string v_wavefunction_name default input_vmovecs> 
   CELL_NAME: <string cell_name> 
   (RESTRICTED||UNRESTRICTED) 

   UP_FILLING: <integer up_filling> 
   DOWN_FILLING: <integer down_filling> 
 END
...
END

The following list describes the input for the V_WAVEFUNCTION_INITIALIZER sub-block.

• <cell_name> - name of the simulation_cell named <cell_name>. See Simulation Cell.
• <wavefunction_name> - name that will point to a velocity wavefunction file.
• RESTRICTED - keyword specifying that the calculation is restricted.
• UNRESTRICTED - keyword specifying that the calculation is unrestricted.
• <up_filling> - number of restricted velocity molecular orbitals if RESTRICTED and number of spin-up velocity molecular orbitals if

UNRESTRICTED.

• <down_filling> - number of spin-down velocity molecular orbitals if UNRESTRICTED. Not used if a RESTRICTED calculation.

WAVEFUNCTION_EXPANDER

The functionality of this task is now performed automatically. For backward compatibility, we provide a description of the input to this task.

The wavefunction_expander task is used to convert a new wavefunction file that spans a larger grid space from an old wavefunction file. Input to the WAVEFUNCTION_EXPANDER task is contained within the WAVEFUNCTION_EXPANDER sub-block.

PSPW 
... 
 WAVEFUNCTION_EXPANDER 
   ... 
 END 
...
END

To run a WAVEFUNCTION_EXPANDER calculation the following directive is used:

TASK PSPW WAVEFUNCTION_EXPANDER

Listed below is the format of a WAVEFUNCTION_EXPANDER sub-block.

PSPW
... 
 WAVEFUNCTION_EXPANDER 
   OLD_WAVEFUNCTION_FILENAME: <string old_wavefunction_name default input_movecs> 
   NEW_WAVEFUNCTION_FILENAME: <string new_wavefunction_name default input_movecs> 
   NEW_NGRID: <integer na1 na2 na3>
 END
...
END

The following list describes the input for the WAVEFUNCTION_EXPANDER sub-block.

• <old_wavefunction_name> - name of the wavefunction file.
• <new_wavefunction_name> - name that will point to a wavefunction file.
• <na1 na2 na3 - number of grid points in each dimension for the new wavefunction file.