Take one McWeeny Step DOut = 3DSD - 2DSDSD
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | D |
The density matrix. |
||
| type(Matrix_ps), | intent(inout) | :: | DOut |
The resulting purified matrix. |
||
| type(Matrix_ps), | intent(in), | optional | :: | S_in |
The overlap matrix (optional) |
|
| real(kind=NTREAL), | intent(in), | optional | :: | threshold_in |
Threshold for flushing small values (default = 0). |