Documentation for module qs_integrate_potential_single

Build up the plane wave density by collocating the primitive Gaussian functions (pgf).

source: qs_integrate_potential_single.F
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public Subroutines/Functions:

computes the forces/virial due to the local pseudopotential
computes the forces/virial due to the nlcc pseudopotential
computes the forces/virial due to the ionic cores with a potential on grid
computes integrals of product of v_rspace times the diagonal block basis functions required for LRIGPW with exact 1c terms
computes integrals of product of v_rspace times a one-center function required for LRIGPW

SUBROUTINEintegrate_ppl_rspace(rho_rspace, qs_env)

computes the forces/virial due to the local pseudopotential

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: rho_rspace ...
POINTER
:: qs_env ...

SUBROUTINEintegrate_rho_nlcc(rho_rspace, qs_env)

computes the forces/virial due to the nlcc pseudopotential

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: rho_rspace ...
POINTER
:: qs_env ...

SUBROUTINEintegrate_v_core_rspace(v_rspace, qs_env)

computes the forces/virial due to the ionic cores with a potential on grid

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: v_rspace ...
POINTER
:: qs_env ...

SUBROUTINEintegrate_v_rspace_diagonal(v_rspace, ksmat, pmat, qs_env, calculate_forces, basis_type)

computes integrals of product of v_rspace times the diagonal block basis functions required for LRIGPW with exact 1c terms

Arguments:
TYPE(pw_p_type),
INTENT(in)
:: v_rspace ...
TYPE(dbcsr_type),
INTENT(inout)
:: ksmat ...
TYPE(dbcsr_type),
INTENT(inout)
:: pmat ...
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
CHARACTER(*),
INTENT(in)
:: basis_type ...

SUBROUTINEintegrate_v_rspace_one_center(v_rspace, qs_env, int_res, calculate_forces, basis_type, atomlist)

computes integrals of product of v_rspace times a one-center function required for LRIGPW

Arguments:
TYPE(pw_p_type),
INTENT(in)
:: v_rspace ...
POINTER
:: qs_env ...
POINTER
:: int_res(:) ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
CHARACTER(*),
INTENT(in)
:: basis_type ...
INTEGER,
OPTIONAL
:: atomlist(:) ...