Documentation for module cp_dbcsr_cholesky

Interface to (sca)lapack for the Cholesky based procedures

source: cp_dbcsr_cholesky.F
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public Subroutines/Functions:

used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U, with U upper triangular
used to replace the cholesky decomposition by the inverse
...

SUBROUTINEcp_dbcsr_cholesky_decompose(matrix, n, para_env, blacs_env)

used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U, with U upper triangular

Arguments:
:: matrix the matrix to replace with its cholesky decomposition
INTEGER,
INTENT(in),
OPTIONAL
:: n the number of row (and columns) of the matrix & (defaults to the min(size(matrix)))
POINTER
:: para_env ...
POINTER
:: blacs_env ...

SUBROUTINEcp_dbcsr_cholesky_invert(matrix, n, para_env, blacs_env, upper_to_full)

used to replace the cholesky decomposition by the inverse

Arguments:
:: matrix the matrix to invert (must be an upper triangular matrix)
INTEGER,
INTENT(in),
OPTIONAL
:: n size of the matrix to invert (defaults to the min(size(matrix)))
POINTER
:: para_env ...
POINTER
:: blacs_env ...
LOGICAL,
INTENT(in)
:: upper_to_full ...

SUBROUTINEcp_dbcsr_cholesky_restore(matrix, neig, matrixb, matrixout, op, pos, transa, para_env, blacs_env)

...

Arguments:
:: matrix ...
INTEGER,
INTENT(in)
:: neig ...
:: matrixb ...
:: matrixout ...
CHARACTER(*),
INTENT(in)
:: op ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: pos ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: transa ...
POINTER
:: para_env ...
POINTER
:: blacs_env ...