Documentation for module hfx_libint_interface

Interface to the Libint-Library

source: hfx_libint_interface.F
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public Subroutines/Functions:

Evaluates derivatives of electron repulsion integrals for a primitive quartet
Evaluate electron repulsion integrals for a primitive quartet
Evaluates max-abs values of electron repulsion integrals for a primitive quartet

SUBROUTINEevaluate_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

Arguments:
TYPE(lib_deriv)
:: deriv ...
INTEGER,
INTENT(in)
:: nproducts ...
:: pgf_product_list(nproducts) ...
INTEGER,
INTENT(in)
:: n_a ...
INTEGER,
INTENT(in)
:: n_b ...
INTEGER,
INTENT(in)
:: n_c ...
INTEGER,
INTENT(in)
:: n_d ...
INTEGER,
INTENT(in)
:: ncoa ...
INTEGER,
INTENT(in)
:: ncob ...
INTEGER,
INTENT(in)
:: ncoc ...
INTEGER,
INTENT(in)
:: ncod ...
INTEGER,
INTENT(in)
:: nsgfa ...
INTEGER,
INTENT(in)
:: nsgfb ...
INTEGER,
INTENT(in)
:: nsgfc ...
INTEGER,
INTENT(in)
:: nsgfd ...
REAL(dp)
:: primitives(nsgfa,nsgfb,nsgfc,nsgfd,12) ...
REAL(dp)
:: max_contraction ...
REAL(dp)
:: tmp_max_all ...
REAL(dp)
:: eps_schwarz ...
INTEGER(int_8)
:: neris ...
REAL(dp),
INTENT(in)
:: zeta_a ...
REAL(dp),
INTENT(in)
:: zeta_b ...
REAL(dp),
INTENT(in)
:: zeta_c ...
REAL(dp),
INTENT(in)
:: zeta_d ...
REAL(dp),
INTENT(in)
:: zetainv ...
REAL(dp),
INTENT(in)
:: etainv ...
INTEGER
:: s_offset_a ...
INTEGER
:: s_offset_b ...
INTEGER
:: s_offset_c ...
INTEGER
:: s_offset_d ...
INTEGER
:: nl_a ...
INTEGER
:: nl_b ...
INTEGER
:: nl_c ...
INTEGER
:: nl_d ...
INTEGER
:: nsoa ...
INTEGER
:: nsob ...
INTEGER
:: nsoc ...
INTEGER
:: nsod ...
REAL(dp)
:: sphi_a(ncoa,nsoa*nl_a) ...
REAL(dp)
:: sphi_b(ncob,nsob*nl_b) ...
REAL(dp)
:: sphi_c(ncoc,nsoc*nl_c) ...
REAL(dp)
:: sphi_d(ncod,nsod*nl_d) ...
REAL(dp)
:: work(ncoa*ncob*ncoc*ncod,12) ...
REAL(dp)
:: work2(ncoa,ncob,ncoc,ncod,12) ...
REAL(dp)
:: work_forces(ncoa*ncob*ncoc*ncod,12) ...
REAL(dp)
:: buffer1(ncoa*ncob*ncoc*ncod) ...
REAL(dp)
:: buffer2(ncoa*ncob*ncoc*ncod) ...
REAL(dp)
:: primitives_tmp(nsoa*nl_a,nsob*nl_b,nsoc*nl_c,nsod*nl_d) ...
LOGICAL,
INTENT(in)
:: use_virial ...
REAL(dp)
:: work_virial(ncoa*ncob*ncoc*ncod,12,3) ...
REAL(dp)
:: work2_virial(ncoa,ncob,ncoc,ncod,12,3) ...
REAL(dp)
:: primitives_tmp_virial(nsoa*nl_a,nsob*nl_b,nsoc*nl_c,nsod*nl_d) ...
REAL(dp)
:: primitives_virial(nsgfa,nsgfb,nsgfc,nsgfd,12,3) ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp)
:: tmp_max_all_virial ...

SUBROUTINEevaluate_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

Arguments:
TYPE(lib_int)
:: lib ...
INTEGER,
INTENT(in)
:: nproducts ...
:: pgf_product_list(nproducts) ...
INTEGER,
INTENT(in)
:: n_a ...
INTEGER,
INTENT(in)
:: n_b ...
INTEGER,
INTENT(in)
:: n_c ...
INTEGER,
INTENT(in)
:: n_d ...
INTEGER,
INTENT(in)
:: ncoa ...
INTEGER,
INTENT(in)
:: ncob ...
INTEGER,
INTENT(in)
:: ncoc ...
INTEGER,
INTENT(in)
:: ncod ...
INTEGER,
INTENT(in)
:: nsgfa ...
INTEGER,
INTENT(in)
:: nsgfb ...
INTEGER,
INTENT(in)
:: nsgfc ...
INTEGER,
INTENT(in)
:: nsgfd ...
REAL(dp)
:: primitives(nsgfa,nsgfb,nsgfc,nsgfd) ...
REAL(dp)
:: max_contraction ...
REAL(dp)
:: tmp_max ...
REAL(dp)
:: eps_schwarz ...
INTEGER(int_8)
:: neris ...
REAL(dp),
INTENT(in)
:: zetainv ...
REAL(dp),
INTENT(in)
:: etainv ...
INTEGER
:: s_offset_a ...
INTEGER
:: s_offset_b ...
INTEGER
:: s_offset_c ...
INTEGER
:: s_offset_d ...
INTEGER
:: nl_a ...
INTEGER
:: nl_b ...
INTEGER
:: nl_c ...
INTEGER
:: nl_d ...
INTEGER
:: nsoa ...
INTEGER
:: nsob ...
INTEGER
:: nsoc ...
INTEGER
:: nsod ...
REAL(dp),
INTENT(in)
:: sphi_a(ncoa,nsoa*nl_a) ...
REAL(dp),
INTENT(in)
:: sphi_b(ncob,nsob*nl_b) ...
REAL(dp),
INTENT(in)
:: sphi_c(ncoc,nsoc*nl_c) ...
REAL(dp),
INTENT(in)
:: sphi_d(ncod,nsod*nl_d) ...
REAL(dp)
:: work(ncoa*ncob*ncoc*ncod) ...
REAL(dp)
:: work2(ncoa,ncob,ncoc,ncod) ...
REAL(dp)
:: buffer1(ncoa*ncob*ncoc*ncod) ...
REAL(dp)
:: buffer2(ncoa*ncob*ncoc*ncod) ...
REAL(dp)
:: primitives_tmp(nsoa*nl_a,nsob*nl_b,nsoc*nl_c,nsod*nl_d) ...
REAL(dp),
POINTER
:: p_work(:) ...

SUBROUTINEevaluate_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

Arguments:
TYPE(lib_int)
:: lib ...
REAL(dp),
INTENT(in)
:: a(3) ...
REAL(dp),
INTENT(in)
:: b(3) ...
REAL(dp),
INTENT(in)
:: c(3) ...
REAL(dp),
INTENT(in)
:: d(3) ...
REAL(dp),
INTENT(in)
:: zeta_a ...
REAL(dp),
INTENT(in)
:: zeta_b ...
REAL(dp),
INTENT(in)
:: zeta_c ...
REAL(dp),
INTENT(in)
:: zeta_d ...
INTEGER,
INTENT(in)
:: n_a ...
INTEGER,
INTENT(in)
:: n_b ...
INTEGER,
INTENT(in)
:: n_c ...
INTEGER,
INTENT(in)
:: n_d ...
REAL(dp),
INTENT(inout)
:: max_val ...
:: potential_parameter ...
REAL(dp)
:: r1 ...
REAL(dp)
:: r2 ...
REAL(dp),
POINTER
:: p_work(:) ...