grd2_driver Subroutine

public subroutine grd2_driver(infos, basis, de, gcomp, cam, alpha, beta, mu)

Uses

  • proc~~grd2_driver~~UsesGraph proc~grd2_driver grd2_driver module~basis_tools basis_tools proc~grd2_driver->module~basis_tools module~types types proc~grd2_driver->module~types 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 module~types->module~basis_tools iso_c_binding iso_c_binding module~types->iso_c_binding module~types->module~atomic_structure_m module~functionals functionals module~types->module~functionals module~types->module~parallel module~types->module~precision tagarray tagarray module~types->tagarray module~atomic_structure_m->iso_c_binding module~constants->module~precision module~functionals->iso_c_binding module~functionals->module~precision xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~parallel->iso_c_binding module~parallel->iso_fortran_env module~parallel->module~precision mpi mpi module~parallel->mpi module~precision->iso_fortran_env

@brief The driver for the two electron gradient

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout), target :: infos
type(basis_set), intent(in) :: basis
real(kind=dp), intent(inout) :: de(:,:)
class(grd2_compute_data_t), intent(inout) :: gcomp
logical, intent(in), optional :: cam
real(kind=dp), intent(in), optional :: alpha
real(kind=dp), intent(in), optional :: beta
real(kind=dp), intent(in), optional :: mu

Calls

proc~~grd2_driver~~CallsGraph proc~grd2_driver grd2_driver get_density get_density proc~grd2_driver->get_density interface~show_message show_message proc~grd2_driver->interface~show_message none~alloc int2_pair_storage%alloc proc~grd2_driver->none~alloc none~allreduce par_env_t%allreduce proc~grd2_driver->none~allreduce none~clean~24 grd2_int_data_t%clean proc~grd2_driver->none~clean~24 none~compute int2_pair_storage%compute proc~grd2_driver->none~compute none~init~14 par_env_t%init proc~grd2_driver->none~init~14 none~set int2_cutoffs_t%set proc~grd2_driver->none~set none~set_ids~2 grd2_int_data_t%set_ids proc~grd2_driver->none~set_ids~2 proc~grd2_rys_compute grd2_rys_compute proc~grd2_driver->proc~grd2_rys_compute proc~ints_exchange ints_exchange proc~grd2_driver->proc~ints_exchange 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 mpi_comm_rank mpi_comm_rank none~init~14->mpi_comm_rank mpi_comm_size mpi_comm_size none~init~14->mpi_comm_size none~evaluate rys_root_t%evaluate proc~grd2_rys_compute->none~evaluate proc~ints_exchange->interface~show_message proc~ints_exchange->none~alloc proc~ints_exchange->none~compute proc~ints_exchange->none~set libint2_cleanup_eri libint2_cleanup_eri proc~ints_exchange->libint2_cleanup_eri libint2_init_eri libint2_init_eri proc~ints_exchange->libint2_init_eri none~clean~2 int2_rys_data_t%clean proc~ints_exchange->none~clean~2 none~init~2 int2_rys_data_t%init proc~ints_exchange->none~init~2 none~set_ids int2_rys_data_t%set_ids proc~ints_exchange->none~set_ids proc~genr22 genr22 proc~ints_exchange->proc~genr22 proc~int2_rys_compute int2_rys_compute proc~ints_exchange->proc~int2_rys_compute proc~libint_compute_eri libint_compute_eri proc~ints_exchange->proc~libint_compute_eri 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 fgrid fgrid proc~genr22->fgrid rfinc rfinc proc~genr22->rfinc rmr rmr proc~genr22->rmr xgrid xgrid proc~genr22->xgrid proc~int2_rys_compute->none~evaluate ab_x ab_x proc~libint_compute_eri->ab_x ab_y ab_y proc~libint_compute_eri->ab_y ab_z ab_z proc~libint_compute_eri->ab_z alpha1over_zetapluseta alpha1over_zetapluseta proc~libint_compute_eri->alpha1over_zetapluseta alpha1rho_over_zeta2 alpha1rho_over_zeta2 proc~libint_compute_eri->alpha1rho_over_zeta2 alpha2over_zetapluseta alpha2over_zetapluseta proc~libint_compute_eri->alpha2over_zetapluseta alpha2rho_over_zeta2 alpha2rho_over_zeta2 proc~libint_compute_eri->alpha2rho_over_zeta2 alpha3over_zetapluseta alpha3over_zetapluseta proc~libint_compute_eri->alpha3over_zetapluseta alpha3rho_over_eta2 alpha3rho_over_eta2 proc~libint_compute_eri->alpha3rho_over_eta2 alpha4over_zetapluseta alpha4over_zetapluseta proc~libint_compute_eri->alpha4over_zetapluseta alpha4rho_over_eta2 alpha4rho_over_eta2 proc~libint_compute_eri->alpha4rho_over_eta2 cd_x cd_x proc~libint_compute_eri->cd_x cd_y cd_y proc~libint_compute_eri->cd_y cd_z cd_z proc~libint_compute_eri->cd_z f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 proc~libint_compute_eri->fgrid igrid igrid proc~libint_compute_eri->igrid irgrd irgrd proc~libint_compute_eri->irgrd oo2e oo2e proc~libint_compute_eri->oo2e oo2z oo2z proc~libint_compute_eri->oo2z oo2ze oo2ze proc~libint_compute_eri->oo2ze pa_x pa_x proc~libint_compute_eri->pa_x pa_y pa_y proc~libint_compute_eri->pa_y pa_z pa_z proc~libint_compute_eri->pa_z qc_x qc_x proc~libint_compute_eri->qc_x qc_y qc_y proc~libint_compute_eri->qc_y qc_z qc_z proc~libint_compute_eri->qc_z proc~libint_compute_eri->rfinc rho12_over_alpha1 rho12_over_alpha1 proc~libint_compute_eri->rho12_over_alpha1 rho12_over_alpha2 rho12_over_alpha2 proc~libint_compute_eri->rho12_over_alpha2 rho34_over_alpha3 rho34_over_alpha3 proc~libint_compute_eri->rho34_over_alpha3 rho34_over_alpha4 rho34_over_alpha4 proc~libint_compute_eri->rho34_over_alpha4 proc~libint_compute_eri->rmr roe roe proc~libint_compute_eri->roe roz roz proc~libint_compute_eri->roz two_alpha0_bra two_alpha0_bra proc~libint_compute_eri->two_alpha0_bra two_alpha0_ket two_alpha0_ket proc~libint_compute_eri->two_alpha0_ket two_alpha1bra two_alpha1bra proc~libint_compute_eri->two_alpha1bra two_alpha1ket two_alpha1ket proc~libint_compute_eri->two_alpha1ket wp_x wp_x proc~libint_compute_eri->wp_x wp_y wp_y proc~libint_compute_eri->wp_y wp_z wp_z proc~libint_compute_eri->wp_z wq_x wq_x proc~libint_compute_eri->wq_x wq_y wq_y proc~libint_compute_eri->wq_y wq_z wq_z proc~libint_compute_eri->wq_z

Called by

proc~~grd2_driver~~CalledByGraph proc~grd2_driver grd2_driver proc~hf_gradient hf_gradient proc~hf_gradient->proc~grd2_driver proc~tdhf_2e_grad tdhf_2e_grad proc~tdhf_2e_grad->proc~grd2_driver proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tdhf_2e_grad proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient