Documentation for module pao_io

Routines for reading and writing restart files.

source: pao_io.F
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public Types:

pao_iokind_type
...
pao_ioblock_type
...

public Subroutines/Functions:

Ensure that the kind read from the restart is equal to the kind curretly in use.
Reads a restart file into temporary datastructures
Reads restart file
Writes restart file

public Types:

TYPE :: pao_ioblock_type

...


REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: p ...

TYPE :: pao_iokind_type

...


:: name = "" ...
INTEGER
:: z = -1 ...
:: prim_basis_name = "" ...
INTEGER
:: prim_basis_size = -1 ...
INTEGER
:: pao_basis_size = -1 ...
INTEGER
:: nparams = -1 ...
ALLOCATABLE, DIMENSION(:) :: pao_potentials ...

SUBROUTINEpao_kinds_ensure_equal(pao, qs_env, ikind, pao_kind)

Ensure that the kind read from the restart is equal to the kind curretly in use.

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: ikind ...
INTENT(in)
:: pao_kind ...

SUBROUTINEpao_read_raw(filename, param, hmat, kinds, atom2kind, positions, xblocks)

Reads a restart file into temporary datastructures

Arguments:
INTENT(in)
:: filename ...
INTENT(out)
:: param ...
REAL(dp),
ALLOCATABLE
:: hmat(:,:) ...
ALLOCATABLE
:: kinds(:) ...
INTEGER,
ALLOCATABLE
:: atom2kind(:) ...
REAL(dp),
ALLOCATABLE
:: positions(:,:) ...
ALLOCATABLE
:: xblocks(:) ...

SUBROUTINEpao_read_restart(pao, qs_env)

Reads restart file

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...

SUBROUTINEpao_write_restart(pao, qs_env, energy)

Writes restart file

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...
REAL(dp)
:: energy ...