Documentation for module qmmm_gpw_energy

A collection of methods to treat the QM/MM electrostatic coupling

source: qmmm_gpw_energy.F
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public Subroutines/Functions:

Compute the QM/MM electrostatic Interaction collocating the gaussian Electrostatic Potential
Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level in G-SPACE Long Range QM/MM Electrostatic Potential with Gaussian - Low Level PERIODIC BOUNDARY CONDITION VERSION
Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level. Long Range QM/MM Electrostatic Potential with Gaussian - Low Level
Main Driver to compute the QM/MM Electrostatic Coupling

SUBROUTINEqmmm_elec_with_gaussian(qmmm_env, v_qmmm, mm_particles, aug_pools, cube_info, para_env, eps_mm_rspace, pw_pools, auxbas_grid, coarser_grid, interp_section, mm_cell)

Compute the QM/MM electrostatic Interaction collocating the gaussian Electrostatic Potential

Arguments:
POINTER
:: qmmm_env ...
TYPE(pw_p_type),
INTENT(inout)
:: v_qmmm ...
POINTER
:: mm_particles(:) ...
POINTER
:: aug_pools(:) ...
POINTER
:: cube_info(:) ...
POINTER
:: para_env ...
REAL(dp),
INTENT(in)
:: eps_mm_rspace ...
POINTER
:: pw_pools(:) ...
INTEGER,
INTENT(in)
:: auxbas_grid ...
INTEGER,
INTENT(in)
:: coarser_grid ...
POINTER
:: interp_section ...
TYPE(cell_type),
POINTER
:: mm_cell ...

SUBROUTINEqmmm_elec_with_gaussian_lg(pgfs, cgrid, mm_charges, mm_atom_index, mm_particles, para_env, per_potentials, mm_cell, dommoqm, par_scheme, qmmm_spherical_cutoff, shells)

Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level in G-SPACE Long Range QM/MM Electrostatic Potential with Gaussian - Low Level PERIODIC BOUNDARY CONDITION VERSION

Arguments:
POINTER
:: pgfs(:) ...
TYPE(pw_type),
POINTER
:: cgrid ...
REAL(dp),
POINTER
:: mm_charges(:) ...
INTEGER,
POINTER
:: mm_atom_index(:) ...
POINTER
:: mm_particles(:) ...
POINTER
:: para_env ...
POINTER
:: per_potentials(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
REAL(dp),
INTENT(in)
:: dommoqm(3) ...
INTEGER,
INTENT(in)
:: par_scheme ...
REAL(dp),
INTENT(in)
:: qmmm_spherical_cutoff(2) ...
LOGICAL
:: shells ...

SUBROUTINEqmmm_elec_with_gaussian_lr(pgfs, grid, mm_charges, mm_atom_index, mm_particles, para_env, potentials, mm_cell, dommoqm, par_scheme, qmmm_spherical_cutoff, shells)

Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level. Long Range QM/MM Electrostatic Potential with Gaussian - Low Level

Arguments:
POINTER
:: pgfs(:) ...
TYPE(pw_type),
POINTER
:: grid ...
REAL(dp),
POINTER
:: mm_charges(:) ...
INTEGER,
POINTER
:: mm_atom_index(:) ...
POINTER
:: mm_particles(:) ...
POINTER
:: para_env ...
POINTER
:: potentials(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
REAL(dp),
INTENT(in)
:: dommoqm(3) ...
INTEGER,
INTENT(in)
:: par_scheme ...
REAL(dp),
INTENT(in)
:: qmmm_spherical_cutoff(2) ...
LOGICAL
:: shells ...

SUBROUTINEqmmm_el_coupling(qs_env, qmmm_env, mm_particles, mm_cell)

Main Driver to compute the QM/MM Electrostatic Coupling

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: mm_particles(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...