diff --git a/src/ao_two_e_erf_integrals/README.rst b/src/ao_two_e_erf_integrals/README.rst new file mode 100644 index 00000000..df48c560 --- /dev/null +++ b/src/ao_two_e_erf_integrals/README.rst @@ -0,0 +1,17 @@ +====================== +ao_two_e_erf_integrals +====================== + +Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +The main parameter of this module is :option:`ao_two_e_erf_integrals mu_erf` which is the range-separation parameter. + +To fetch an |AO| integral, use the +`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function, and +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + diff --git a/src/ao_two_e_integrals/README.rst b/src/ao_two_e_integrals/README.rst new file mode 100644 index 00000000..bb57c4a2 --- /dev/null +++ b/src/ao_two_e_integrals/README.rst @@ -0,0 +1,15 @@ +================== +ao_two_e_integrals +================== + +Here, all two-electron integrals (:math:`1/r_{12}`) are computed. +As they have 4 indices and many are zero, they are stored in a map, as defined +in :file:`utils/map_module.f90`. + +To fetch an |AO| integral, use the +`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and +The conventions are: +* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> + + + diff --git a/src/dft_utils_in_r/README.rst b/src/dft_utils_in_r/README.rst new file mode 100644 index 00000000..0b082339 --- /dev/null +++ b/src/dft_utils_in_r/README.rst @@ -0,0 +1,14 @@ +============== +dft_utils_in_r +============== + +This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules. + +As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid). + +The main providers for this module are: + +# `aos_in_r_array`: values of the |AO| basis on the grid point. +# `mos_in_r_array`: values of the |MO| basis on the grid point. +# `one_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points. +