run_xc Subroutine

public subroutine run_xc(xc_opts, xc_dat, basis)

Uses

  • proc~~run_xc~~UsesGraph proc~run_xc run_xc module~basis_tools basis_tools proc~run_xc->module~basis_tools iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~precision precision module~basis_tools->module~precision iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->iso_fortran_env module~parallel->module~precision module~parallel->iso_c_binding mpi mpi module~parallel->mpi module~precision->iso_fortran_env

Arguments

Type IntentOptional Attributes Name
type(xc_options_t), intent(in) :: xc_opts
class(xc_consumer_t), intent(inout) :: xc_dat
type(basis_set), intent(in) :: basis

Calls

proc~~run_xc~~CallsGraph proc~run_xc run_xc none~allreduce par_env_t%allreduce proc~run_xc->none~allreduce none~compaos xc_engine_t%compAOs proc~run_xc->none~compaos none~compxc xc_engine_t%compXC proc~run_xc->none~compxc none~getslicenonzero dft_grid_t%getSliceNonZero proc~run_xc->none~getslicenonzero none~getstats xc_engine_t%getStats proc~run_xc->none~getstats none~init~18 xc_engine_t%init proc~run_xc->none~init~18 none~pruneaos xc_engine_t%pruneAOs proc~run_xc->none~pruneaos none~resetpointers xc_engine_t%resetPointers proc~run_xc->none~resetpointers parallel_start parallel_start proc~run_xc->parallel_start parallel_stop parallel_stop proc~run_xc->parallel_stop postUpdate postUpdate proc~run_xc->postUpdate update update proc~run_xc->update none~par_env_t_allreduce_byte par_env_t%par_env_t_allreduce_byte none~allreduce->none~par_env_t_allreduce_byte none~par_env_t_allreduce_c_bool par_env_t%par_env_t_allreduce_c_bool none~allreduce->none~par_env_t_allreduce_c_bool none~par_env_t_allreduce_dp_1d par_env_t%par_env_t_allreduce_dp_1d none~allreduce->none~par_env_t_allreduce_dp_1d none~par_env_t_allreduce_dp_2d par_env_t%par_env_t_allreduce_dp_2d none~allreduce->none~par_env_t_allreduce_dp_2d none~par_env_t_allreduce_dp_3d par_env_t%par_env_t_allreduce_dp_3d none~allreduce->none~par_env_t_allreduce_dp_3d none~par_env_t_allreduce_dp_4d par_env_t%par_env_t_allreduce_dp_4d none~allreduce->none~par_env_t_allreduce_dp_4d none~par_env_t_allreduce_dp_scalar par_env_t%par_env_t_allreduce_dp_scalar none~allreduce->none~par_env_t_allreduce_dp_scalar none~par_env_t_allreduce_int32_1d par_env_t%par_env_t_allreduce_int32_1d none~allreduce->none~par_env_t_allreduce_int32_1d none~par_env_t_allreduce_int32_scalar par_env_t%par_env_t_allreduce_int32_scalar none~allreduce->none~par_env_t_allreduce_int32_scalar none~par_env_t_allreduce_int64_1d par_env_t%par_env_t_allreduce_int64_1d none~allreduce->none~par_env_t_allreduce_int64_1d none~par_env_t_allreduce_int64_scalar par_env_t%par_env_t_allreduce_int64_scalar none~allreduce->none~par_env_t_allreduce_int64_scalar none~aoval basis_set%aoval none~compaos->none~aoval none~compmos xc_engine_t%compMOs none~compxc->none~compmos none~comprhoall xc_engine_t%compRhoAll none~compxc->none~comprhoall proc~compute~2 xc_libxc_t%compute none~compxc->proc~compute~2 none~getbyid list_grid_3d_t%getByID none~getslicenonzero->none~getbyid none~getenergy xc_lib_t%getEnergy none~getstats->none~getenergy proc~init xc_libxc_t%init none~init~18->proc~init none~resetprunedpointers xc_engine_t%resetPrunedPointers none~pruneaos->none~resetprunedpointers none~resetorbpointers~2 xc_engine_t%resetOrbPointers none~resetpointers->none~resetorbpointers~2 none~resetxcpointers xc_engine_t%resetXCPointers none~resetpointers->none~resetxcpointers proc~setpts xc_libxc_t%setPts none~resetpointers->proc~setpts none~compaov basis_set%compAOv none~aoval->none~compaov none~compaovg basis_set%compAOvg none~aoval->none~compaovg none~compaovgg basis_set%compAOvgg none~aoval->none~compaovgg proc~mo_tran_gemm_ mo_tran_gemm_ none~compmos->proc~mo_tran_gemm_ proc~mo_tran_symm_ mo_tran_symm_ none~compmos->proc~mo_tran_symm_ mpi_allreduce mpi_allreduce none~par_env_t_allreduce_byte->mpi_allreduce none~par_env_t_allreduce_c_bool->mpi_allreduce none~par_env_t_allreduce_dp_1d->mpi_allreduce none~par_env_t_allreduce_dp_2d->mpi_allreduce none~par_env_t_allreduce_dp_3d->mpi_allreduce none~par_env_t_allreduce_dp_4d->mpi_allreduce none~par_env_t_allreduce_dp_scalar->mpi_allreduce none~par_env_t_allreduce_int32_1d->mpi_allreduce none~par_env_t_allreduce_int32_scalar->mpi_allreduce none~par_env_t_allreduce_int64_1d->mpi_allreduce none~par_env_t_allreduce_int64_scalar->mpi_allreduce 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 none~clean~13 xc_lib_t%clean proc~init->none~clean~13 none~resetenergy xc_lib_t%resetEnergy proc~init->none~resetenergy 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 proc~oqp_dgemm_i64 oqp_dgemm_i64 proc~mo_tran_gemm_->proc~oqp_dgemm_i64 proc~oqp_dsymm_i64 oqp_dsymm_i64 proc~mo_tran_symm_->proc~oqp_dsymm_i64 proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm proc~oqp_dsymm_i64->interface~show_message dsymm dsymm proc~oqp_dsymm_i64->dsymm

Called by

proc~~run_xc~~CalledByGraph proc~run_xc run_xc 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