MOPAC_DENSITY


Function

Mopac_Density contains procedures for guessing and manipulating MOPAC density matrices.

Dependencies

Module Variables
DEFINITIONS DP
FILES NEXT_UNIT
IO_UNITS OUTPUT
PARSING Most public items in the module.
STATUS ERROR
ATOMS NATOMSQM
MOPAC_DATA DENMAT, NBASIS, NBASTR, NOCC, NPIBEADS, QMATOM, TOTCHG
MOPAC_PARAMETERS CORE, NATORB


Public Variables

None.

Public Procedures

There are two public subroutines in this module that the user may want to access.

SubroutinePurpose
DENSITY_READ Read a formatted density matrix file.
DENSITY_WRITE Write a formatted density matrix file.


DENSITY_READ

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In No The name of the density matrix file.


Error Meaning
I/O Error. There is a problem with the density matrix file.
Invalid number of basis functions. The dimension of the density matrix in the file does not correspond to the current definition in the program.
Invalid number of matrices. The number of density matrices in the file does not correspond to the current number defined in the program.
Density matrix not allocated. A density matrix is not allocated.




DENSITY_WRITE

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In No The name of the density matrix file.


Error Meaning
I/O Error. There is a problem with the density matrix file.




Stability

Stable.



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