compute Subroutine

public subroutine compute(self, functional, wts)

Uses

  • proc~~compute~2~~UsesGraph proc~compute~2 xc_libxc_t%compute module~functionals functionals proc~compute~2->module~functionals iso_c_binding iso_c_binding module~functionals->iso_c_binding module~precision precision module~functionals->module~precision xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Type Bound

xc_libxc_t

Arguments

Type IntentOptional Attributes Name
class(xc_libxc_t) :: self
class(functional_t) :: functional
real(kind=fp), intent(in) :: wts(:)

Calls

proc~~compute~2~~CallsGraph proc~compute~2 xc_libxc_t%compute none~calc_evfxc functional_t%calc_evfxc proc~compute~2->none~calc_evfxc none~calc_evxc functional_t%calc_evxc proc~compute~2->none~calc_evxc none~calc_xc functional_t%calc_xc proc~compute~2->none~calc_xc none~scalexc xc_lib_t%scalexc proc~compute~2->none~scalexc interface~show_message show_message none~calc_evfxc->interface~show_message xc_f03_func_info_get_family xc_f03_func_info_get_family none~calc_evfxc->xc_f03_func_info_get_family xc_f03_func_info_get_kind xc_f03_func_info_get_kind none~calc_evfxc->xc_f03_func_info_get_kind xc_f03_func_info_get_name xc_f03_func_info_get_name none~calc_evfxc->xc_f03_func_info_get_name xc_f03_gga_exc_vxc_fxc xc_f03_gga_exc_vxc_fxc none~calc_evfxc->xc_f03_gga_exc_vxc_fxc xc_f03_lda_exc_vxc_fxc xc_f03_lda_exc_vxc_fxc none~calc_evfxc->xc_f03_lda_exc_vxc_fxc xc_f03_mgga_exc_vxc_fxc xc_f03_mgga_exc_vxc_fxc none~calc_evfxc->xc_f03_mgga_exc_vxc_fxc none~calc_evxc->interface~show_message none~calc_evxc->xc_f03_func_info_get_family none~calc_evxc->xc_f03_func_info_get_kind none~calc_evxc->xc_f03_func_info_get_name xc_f03_gga_exc_vxc xc_f03_gga_exc_vxc none~calc_evxc->xc_f03_gga_exc_vxc xc_f03_lda_exc_vxc xc_f03_lda_exc_vxc none~calc_evxc->xc_f03_lda_exc_vxc xc_f03_mgga_exc_vxc xc_f03_mgga_exc_vxc none~calc_evxc->xc_f03_mgga_exc_vxc none~calc_xc->interface~show_message none~calc_xc->xc_f03_func_info_get_family none~calc_xc->xc_f03_func_info_get_kind none~calc_xc->xc_f03_func_info_get_name xc_f03_gga_exc_vxc_fxc_kxc xc_f03_gga_exc_vxc_fxc_kxc none~calc_xc->xc_f03_gga_exc_vxc_fxc_kxc xc_f03_lda_exc_vxc_fxc_kxc xc_f03_lda_exc_vxc_fxc_kxc none~calc_xc->xc_f03_lda_exc_vxc_fxc_kxc xc_f03_mgga_exc_vxc_fxc_kxc xc_f03_mgga_exc_vxc_fxc_kxc none~calc_xc->xc_f03_mgga_exc_vxc_fxc_kxc

Called by

proc~~compute~2~~CalledByGraph proc~compute~2 xc_libxc_t%compute none~compxc xc_engine_t%compXC none~compxc->proc~compute~2 proc~run_xc run_xc proc~run_xc->none~compxc proc~derexc_blk derexc_blk proc~derexc_blk->proc~run_xc proc~dmatd_blk dmatd_blk proc~dmatd_blk->proc~run_xc proc~tddft_fxc tddft_fxc proc~tddft_fxc->proc~run_xc proc~tddft_gxc tddft_gxc proc~tddft_gxc->proc~run_xc proc~tddft_xc_gradient tddft_xc_gradient proc~tddft_xc_gradient->proc~run_xc proc~utddft_fxc utddft_fxc proc~utddft_fxc->proc~run_xc proc~utddft_xc_gradient utddft_xc_gradient proc~utddft_xc_gradient->proc~run_xc proc~dftder dftder proc~dftder->proc~derexc_blk proc~dftexcor dftexcor proc~dftexcor->proc~dmatd_blk proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->proc~tddft_fxc proc~oqp_tdhf_z_vector->proc~tddft_gxc proc~tdhf_energy tdhf_energy proc~tdhf_energy->proc~tddft_fxc proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tddft_xc_gradient proc~hf_gradient hf_gradient proc~hf_gradient->proc~dftder proc~scf_driver scf_driver proc~scf_driver->proc~dftexcor proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->proc~tdhf_energy proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient proc~tdhf_z_vector_c tdhf_z_vector_C proc~tdhf_z_vector_c->proc~oqp_tdhf_z_vector proc~hf_energy hf_energy proc~hf_energy->proc~scf_driver