se_fock_matrix_integrals.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	se_fock_matrix_integrals
	Provides the low level routines to build both the exchange and the Coulomb Fock matrices.. This routines support d-orbitals and should be changed only if one knows exactly what he is doing..

Functions/Subroutines
subroutine, public	se_fock_matrix_integrals::fock2_1el (sepi, sepj, rij, ksi_block, ksj_block, pi_block, pj_block, ecore, itype, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center 1-electron Fock Matrix. More...
subroutine, public	se_fock_matrix_integrals::dfock2_1el (sepi, sepj, rij, pi_block, pj_block, itype, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center 1-electron Fock Matrix. More...
subroutine, public	se_fock_matrix_integrals::fock1_2el (sep, p_tot, p_mat, f_mat, factor)
	Construction of 1-center 2-electron Fock Matrix. More...
subroutine, public	se_fock_matrix_integrals::fock2_1el_ew (sep, rij, ks_block, p_block, ecore, itype, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center 1-electron Fock Matrix (Ewald self term) More...
subroutine, public	se_fock_matrix_integrals::fock2c_ew (sep, rij, p_tot, f_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - Coulomb Self Terms (Ewald) More...
subroutine, public	se_fock_matrix_integrals::fock2c (sepi, sepj, rij, switch, pi_tot, fi_mat, pj_tot, fj_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - Coulomb Terms. More...
subroutine, public	se_fock_matrix_integrals::dfock2c (sepi, sepj, rij, switch, pi_tot, pj_tot, factor, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center Fock Matrix - Coulomb Terms. More...
subroutine, public	se_fock_matrix_integrals::fock2e (sepi, sepj, rij, switch, isize, pi_mat, fi_mat, factor, anag, se_int_control, se_taper, store_int_env)
	Construction of 2-center Fock Matrix - General Driver. More...
subroutine, public	se_fock_matrix_integrals::dfock2e (sepi, sepj, rij, switch, isize, pi_mat, factor, anag, se_int_control, se_taper, force, delta)
	Derivatives of 2-center Fock Matrix - General Driver. More...
subroutine, public	se_fock_matrix_integrals::fock2_1el_r3 (sepi, sepj, ksi_block, ksj_block, pi_block, pj_block, e1b, e2a, ecore, rp)
	Construction of 2-center 1-electron Fock Matrix for the residual (1/R^3) integral part. More...
subroutine, public	se_fock_matrix_integrals::dfock2_1el_r3 (sepi, sepj, drp, pi_block, pj_block, force, e1b, e2a)
	Derivatives of 2-center 1-electron Fock Matrix residual (1/R^3) integral part. More...
subroutine, public	se_fock_matrix_integrals::fock2c_r3 (sepi, sepj, switch, pi_tot, fi_mat, pj_tot, fj_mat, factor, w, rp)
	Construction of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part. More...
subroutine, public	se_fock_matrix_integrals::dfock2c_r3 (sepi, sepj, switch, pi_tot, pj_tot, factor, w, drp, force)
	Derivatives of 2-center Fock Matrix - Coulomb Terms for the residual (1/R^3) integral part. More...
subroutine, public	se_fock_matrix_integrals::se_coulomb_ij_interaction (atom_a, atom_b, my_task, do_forces, do_efield, do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, rab2, rab, integral_value, ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, ptens31, ptens32, ptens33)
	Coulomb interaction multipolar correction. More...