rys Module


Uses

  • module~~rys~~UsesGraph module~rys rys module~constants constants module~rys->module~constants module~precision precision module~rys->module~precision module~rys_lut rys_lut module~rys->module~rys_lut module~constants->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Used by

  • module~~rys~~UsedByGraph module~rys rys module~mod_1e_primitives mod_1e_primitives module~mod_1e_primitives->module~rys module~grd1 grd1 module~grd1->module~mod_1e_primitives module~int1 int1 module~int1->module~mod_1e_primitives proc~electric_moments electric_moments proc~electric_moments->module~int1 proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~int1 proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~int1 proc~get_transition_dipole get_transition_dipole proc~get_transition_dipole->module~int1 proc~hf_gradient hf_gradient proc~hf_gradient->module~grd1 proc~huckel_guess huckel_guess proc~huckel_guess->module~int1 proc~int1e int1e proc~int1e->module~int1 proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~int1 proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~grd1 proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~grd1

Variables

Type Visibility Attributes Name Initial
real(kind=dp), public, parameter :: eps_eig = 1.0e-14_dp
real(kind=dp), public, parameter :: pio4 = pi/4.0_dp

Derived Types

type, public ::  rys_root_t

Components

Type Visibility Attributes Name Initial
integer, public :: nroots = -1
real(kind=dp), public :: X
real(kind=dp), public :: U(mxrys)
real(kind=dp), public :: W(mxrys)

Type-Bound Procedures

procedure, public :: evaluate_testing
procedure, public :: evaluate