Documentation for module qs_mo_io

Definition and initialisation of the mo data type.

source: qs_mo_io.F
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Generic procedures:

read_mo_set
write_mo_set

public Subroutines/Functions:

...
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calculates density matrix from mo set and writes the density matrix into a binary restart file
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Generic procedure read_mo_set

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POINTER
:: mo_array(:) ×
POINTER
:: atomic_kind_set(:) ×
POINTER
:: qs_kind_set(:) ×
POINTER
:: particle_set(:) ×
POINTER
:: para_env ×
INTEGER,
INTENT(in)
:: id_nr ×
INTEGER,
INTENT(in)
:: multiplicity ×
POINTER
:: dft_section ×
LOGICAL,
INTENT(out),
OPTIONAL
:: natom_mismatch ×
LOGICAL,
INTENT(in),
OPTIONAL
:: cdft ×

Generic procedure write_mo_set

Write the MO eigenvalues, MO occupation numbers and MO mo_coeff.

POINTER
:: mo_set ×
POINTER
:: atomic_kind_set(:) ×
POINTER
:: qs_kind_set(:) × ×
POINTER
:: particle_set(:) × ×
INTEGER,
INTENT(in)
:: before ×
POINTER
:: dft_section × ×
CHARACTER(*),
INTENT(in),
OPTIONAL
:: spin ×
LOGICAL,
INTENT(in),
OPTIONAL
:: last ×
INTEGER,
INTENT(in),
OPTIONAL
:: kpt ×
POINTER
:: mo_array(:) ×

SUBROUTINEread_rt_mos_from_restart(mo_array, rt_mos, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)

...

Arguments:
POINTER
:: mo_array(:) ...
POINTER
:: rt_mos(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: para_env ...
INTEGER,
INTENT(in)
:: id_nr ...
INTEGER,
INTENT(in)
:: multiplicity ...
POINTER
:: dft_section ...

SUBROUTINEwfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)

...

Arguments:
INTENT(out)
:: filename ...
LOGICAL,
INTENT(out)
:: exist ...
POINTER
:: section ...
POINTER
:: logger ...
LOGICAL,
INTENT(in),
OPTIONAL
:: kp ...
LOGICAL,
INTENT(in),
OPTIONAL
:: xas ...
LOGICAL,
INTENT(in),
OPTIONAL
:: rtp ...

SUBROUTINEwrite_dm_binary_restart(mo_array, dft_section, tmpl_matrix)

calculates density matrix from mo set and writes the density matrix into a binary restart file

Arguments:
POINTER
:: mo_array(:) mos
POINTER
:: dft_section dft input section
POINTER
:: tmpl_matrix(:) template dbcsr matrix

SUBROUTINEwrite_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, qs_kind_set)

...

Arguments:
POINTER
:: mo_array(:) ...
POINTER
:: rt_mos(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: dft_section ...
POINTER
:: qs_kind_set(:) ...

SUBROUTINEread_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft)

...

Arguments:
POINTER
:: mo_array(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: para_env ...
INTEGER,
INTENT(in)
:: id_nr ...
INTEGER,
INTENT(in)
:: multiplicity ...
POINTER
:: dft_section ...
LOGICAL,
INTENT(out),
OPTIONAL
:: natom_mismatch ...
LOGICAL,
INTENT(in),
OPTIONAL
:: cdft ...

SUBROUTINEwrite_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, particle_set, before, dft_section, spin, last, kpt)

Write the MO eigenvalues, MO occupation numbers and MO mo_coeff.

Arguments:
POINTER
:: mo_set ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: particle_set(:) ...
INTEGER,
INTENT(in)
:: before ...
POINTER
:: dft_section ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: spin ...
LOGICAL,
INTENT(in),
OPTIONAL
:: last ...
INTEGER,
INTENT(in),
OPTIONAL
:: kpt An integer that labels the current k point, e.g. its index

SUBROUTINEwrite_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set)

...

Arguments:
POINTER
:: mo_array(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: dft_section ...
POINTER
:: qs_kind_set(:) ...