Documentation for module qmmm_per_elpot

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source: qmmm_per_elpot.F
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public Subroutines/Functions:

Initialize the QMMM Ewald potential needed for QM-QM Coupling using point charges
Initialize the QMMM potential stored on vector, according the qmmm_coupl_type

SUBROUTINEqmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, qmmm_periodic, print_section)

Initialize the QMMM Ewald potential needed for QM-QM Coupling using point charges

Arguments:
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
INTEGER,
INTENT(in)
:: qmmm_coupl_type ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...
POINTER
:: qmmm_periodic ...
POINTER
:: print_section ...

SUBROUTINEqmmm_per_potential_init(qmmm_coupl_type, per_potentials, potentials, pgfs, qm_cell_small, mm_cell, para_env, compatibility, qmmm_periodic, print_section, eps_mm_rspace, maxchrg, ncp, ncpl)

Initialize the QMMM potential stored on vector, according the qmmm_coupl_type

Arguments:
INTEGER,
INTENT(in)
:: qmmm_coupl_type ...
POINTER
:: per_potentials(:) ...
POINTER
:: potentials(:) ...
POINTER
:: pgfs(:) ...
TYPE(cell_type),
POINTER
:: qm_cell_small ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...
LOGICAL,
INTENT(in)
:: compatibility ...
POINTER
:: qmmm_periodic ...
POINTER
:: print_section ...
REAL(dp),
INTENT(in)
:: eps_mm_rspace ...
REAL(dp),
INTENT(in)
:: maxchrg ...
INTEGER,
INTENT(in)
:: ncp(3) ...
INTEGER,
INTENT(in)
:: ncpl(3) ...