Mopac_Density contains procedures for guessing and manipulating MOPAC density matrices.
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 |
None.
There are two public subroutines in this module that the user may want to access.
Subroutine | Purpose |
---|---|
DENSITY_READ | Read a formatted density matrix file. |
DENSITY_WRITE | Write a formatted density matrix file. |
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. |
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. |
Stable.