Documentation for module hfx_derivatives

Routines to calculate derivatives with respect to basis function origin

source: hfx_derivatives.F
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public Subroutines/Functions:

computes four center derivatives for a full basis set and updates the forces%fock_4c arrays. Uses all 8 eri symmetries

SUBROUTINEderivatives_four_center(qs_env, rho_ao, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor)

computes four center derivatives for a full basis set and updates the forces%fock_4c arrays. Uses all 8 eri symmetries

Arguments:
POINTER
:: qs_env ...
POINTER
:: rho_ao(:,:) density matrix
POINTER
:: hfx_section HFX input section
POINTER
:: para_env para_env
INTEGER
:: irep ID of HFX replica
LOGICAL
:: use_virial ...
REAL(dp),
INTENT(in),
OPTIONAL
:: adiabatic_rescale_factor parameter used for MCY3 hybrid