comp_kinetic_der1 Subroutine

public subroutine comp_kinetic_der1(cp, dij, de)

@brief Compute 1e kinetic contribution to the gradient @param[in] cp shell pair data @param[in] dij density matrix block @param[inout] de dimension(3), contribution to gradient @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cp
real(kind=REAL64), intent(in) :: dij(:,:)
real(kind=REAL64), intent(inout), CONTIGUOUS :: de(:)

Calls

proc~~comp_kinetic_der1~~CallsGraph proc~comp_kinetic_der1 comp_kinetic_der1 proc~doquadgausshermite doQuadGaussHermite proc~comp_kinetic_der1->proc~doquadgausshermite abrt abrt proc~doquadgausshermite->abrt

Called by

proc~~comp_kinetic_der1~~CalledByGraph proc~comp_kinetic_der1 comp_kinetic_der1 proc~grad_ee_kinetic grad_ee_kinetic proc~grad_ee_kinetic->proc~comp_kinetic_der1 proc~hf_gradient hf_gradient proc~hf_gradient->proc~grad_ee_kinetic proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->proc~grad_ee_kinetic proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tdhf_1e_grad proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient