Documentation for module atom_optimization

Optimizer for the atomic code

source: atom_optimization.F
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public Types:

atom_history_type
...

public Subroutines/Functions:

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SUBROUTINE
atom_opt_fmat (fmat, history, err)
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public Types:

TYPE :: atom_history_type

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INTEGER
:: max_history ...
INTEGER
:: hlen ...
INTEGER
:: hpos ...
REAL(dp)
:: damping ...
REAL(dp)
:: eps_diis ...
REAL(dp),
DIMENSION(:,:), POINTER :: dmat ...
TYPE(hmat_type),
DIMENSION(:), POINTER :: hmat ...

SUBROUTINEatom_history_init(history, optimization, matrix)

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Arguments:
INTENT(inout)
:: history ...
INTENT(in)
:: optimization ...
REAL(dp),
INTENT(in)
:: matrix(:,:,:) ...

SUBROUTINEatom_history_release(history)

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Arguments:
INTENT(inout)
:: history ...

SUBROUTINEatom_history_update(history, pmat, fmat, emat, energy, error)

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Arguments:
INTENT(inout)
:: history ...
REAL(dp),
INTENT(in)
:: pmat(:,:,:) ...
REAL(dp),
INTENT(in)
:: fmat(:,:,:) ...
REAL(dp),
INTENT(in)
:: emat(:,:,:) ...
REAL(dp),
INTENT(in)
:: energy ...
REAL(dp),
INTENT(in)
:: error ...

SUBROUTINEatom_opt_fmat(fmat, history, err)

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Arguments:
REAL(dp),
INTENT(inout)
:: fmat(:,:,:) ...
INTENT(inout)
:: history ...
REAL(dp),
INTENT(in)
:: err ...

private Parameters/Types:

private Types:

TYPE :: hmat_type

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REAL(dp)
:: energy ...
REAL(dp)
:: error ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: emat ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: fmat ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: pmat ...