lebedev Module


Uses

  • module~~lebedev~~UsesGraph module~lebedev lebedev module~precision precision module~lebedev->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Used by

  • module~~lebedev~~UsedByGraph module~lebedev lebedev module~mod_dft_molgrid mod_dft_molgrid module~mod_dft_molgrid->module~lebedev proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~lebedev module~dft dft module~dft->module~mod_dft_molgrid module~mod_dft_fuzzycell mod_dft_fuzzycell module~mod_dft_fuzzycell->module~mod_dft_molgrid module~mod_dft_gridint mod_dft_gridint module~mod_dft_gridint->module~mod_dft_molgrid module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~mod_dft_molgrid proc~derexc_blk derexc_blk proc~derexc_blk->module~mod_dft_molgrid proc~derexc_blk->module~mod_dft_gridint proc~dmatd_blk dmatd_blk proc~dmatd_blk->module~mod_dft_molgrid proc~dmatd_blk->module~mod_dft_gridint proc~hf_energy hf_energy proc~hf_energy->module~mod_dft_molgrid proc~hf_energy->module~dft proc~hf_gradient hf_gradient proc~hf_gradient->module~mod_dft_molgrid proc~hf_gradient->module~dft proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~mod_dft_molgrid proc~oqp_tdhf_z_vector->module~dft module~mod_dft_gridint_fxc mod_dft_gridint_fxc proc~oqp_tdhf_z_vector->module~mod_dft_gridint_fxc module~mod_dft_gridint_gxc mod_dft_gridint_gxc proc~oqp_tdhf_z_vector->module~mod_dft_gridint_gxc proc~scf_driver scf_driver proc~scf_driver->module~mod_dft_molgrid proc~scf_driver->module~dft proc~tddft_fxc tddft_fxc proc~tddft_fxc->module~mod_dft_molgrid proc~tddft_fxc->module~mod_dft_gridint proc~tddft_gxc tddft_gxc proc~tddft_gxc->module~mod_dft_molgrid proc~tddft_gxc->module~mod_dft_gridint proc~tddft_xc_gradient tddft_xc_gradient proc~tddft_xc_gradient->module~mod_dft_molgrid proc~tddft_xc_gradient->module~mod_dft_gridint proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~mod_dft_molgrid proc~tdhf_energy->module~dft proc~tdhf_energy->module~mod_dft_gridint_fxc proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~mod_dft_molgrid proc~tdhf_gradient->module~dft module~mod_dft_gridint_tdxc_grad mod_dft_gridint_tdxc_grad proc~tdhf_gradient->module~mod_dft_gridint_tdxc_grad proc~utddft_fxc utddft_fxc proc~utddft_fxc->module~mod_dft_molgrid proc~utddft_fxc->module~mod_dft_gridint proc~utddft_xc_gradient utddft_xc_gradient proc~utddft_xc_gradient->module~mod_dft_molgrid proc~utddft_xc_gradient->module~mod_dft_gridint module~mod_dft_gridint_energy mod_dft_gridint_energy module~mod_dft_gridint_energy->module~mod_dft_gridint module~mod_dft_gridint_fxc->module~mod_dft_gridint module~mod_dft_gridint_grad mod_dft_gridint_grad module~mod_dft_gridint_grad->module~mod_dft_gridint module~mod_dft_gridint_gxc->module~mod_dft_gridint module~mod_dft_gridint_gxc->module~mod_dft_gridint_fxc module~mod_dft_gridint_tdxc_grad->module~mod_dft_gridint proc~dftder dftder proc~dftder->module~mod_dft_gridint_grad proc~dftexcor dftexcor proc~dftexcor->module~mod_dft_gridint_energy

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: spherical_grid_type_lebedev = 0
integer, public, parameter :: spherical_grid_type_o = 1
integer, public, parameter :: spherical_grid_type_oh = 2
integer, public, parameter :: spherical_grid_type_i = 3
integer, public, parameter :: lebedev_npts(*) = [6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810]
integer, public, parameter :: oct_npts(*) = [246, 264, 342, 432]
integer, public, parameter :: oh_npts(*) = [350, 398]
integer, public, parameter :: i_npts(*) = [132, 152, 180, 192, 212, 242]
integer, public, parameter :: lebedev_orders(*) = [3, 5, 7, 9, 11, 13, 15, 17, 19, 21, 23, 25, 27, 29, 31, 35, 41, 47, 53, 59, 65, 71, 77, 83, 89, 95, 101, 107, 113, 119, 125, 131]
integer, public, parameter :: oct_orders(*) = [26, 27, 31, 35]
integer, public, parameter :: oh_orders(*) = [31, 33]
integer, public, parameter :: i_orders(*) = [19, 20, 21, 23, 24, 25]

Subroutines

public subroutine lebedev_get_grid(npts, xyz, w, grid_type)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: npts
real(kind=dp), intent(inout) :: xyz(npts,*)
real(kind=dp), intent(inout) :: w(*)
integer, intent(in), optional :: grid_type