#include "cp_common_uses.h"
Include dependency graph for hfx_libint_interface.f90:
Go to the source code of this file.
Namespaces | |
| namespace | hfx_libint_interface |
Interface to the Libint-Library. | |
Functions | |
| subroutine | hfx_libint_interface::build_quartet_data_screen (A, B, C, D, Zeta_A, Zeta_B, Zeta_C, Zeta_D, m_max, potential_parameter, prim, R11, R22) |
| Fill data structure used in libint. | |
| subroutine | hfx_libint_interface::build_deriv_data (prim, A, B, C, D, Zeta_A, Zeta_B, Zeta_C, Zeta_D, ZetaInv, EtaInv, ZetapEtaInv, Rho, RhoInv, P, Q, W) |
| Fill data structure used in libderiv. | |
| subroutine, public | hfx_libint_interface::evaluate_deriv_eri (deriv, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max_all, eps_schwarz, neris, Zeta_A, Zeta_B, Zeta_C, Zeta_D, ZetaInv, EtaInv, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, work_forces, buffer1, buffer2, primitives_tmp, use_virial, work_virial, work2_virial, primitives_tmp_virial, primitives_virial, cell, tmp_max_all_virial) |
| Evaluates derivatives of electron repulsion integrals for a primitive quartet. | |
| subroutine, public | hfx_libint_interface::evaluate_eri_screen (lib, A, B, C, D, Zeta_A, Zeta_B, Zeta_C, Zeta_D, n_a, n_b, n_c, n_d, max_val, potential_parameter, R1, R2, p_work) |
| Evaluates max-abs values of electron repulsion integrals for a primitive quartet. | |
| subroutine, public | hfx_libint_interface::evaluate_eri (lib, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max, eps_schwarz, neris, ZetaInv, EtaInv, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, buffer1, buffer2, primitives_tmp, p_work) |
| Evaluate electron repulsion integrals for a primitive quartet. | |
| subroutine | hfx_libint_interface::build_quartet_data (prim, A, C, ZetaInv, EtaInv, ZetapEtaInv, Rho, RhoInv, P, Q, W) |
| Fill data structure used in libint. | |
Variables | |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm1 = (/1,2,3,4,5,6,7,8,9,10,11,12/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm2 = (/4,5,6,1,2,3,7,8,9,10,11,12/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm3 = (/1,2,3,4,5,6,10,11,12,7,8,9/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm4 = (/4,5,6,1,2,3,10,11,12,7,8,9/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm5 = (/7,8,9,10,11,12,1,2,3,4,5,6/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm6 = (/7,8,9,10,11,12,4,5,6,1,2,3/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm7 = (/10,11,12,7,8,9,1,2,3,4,5,6/) |
| INTEGER, dimension(12), parameter | hfx_libint_interface::full_perm8 = (/10,11,12,7,8,9,4,5,6,1,2,3/) |
