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1 : !-------------------------------------------------------------------------------- 2 : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany 3 : ! This file is part of FLEUR and available as free software under the conditions 4 : ! of the MIT license as expressed in the LICENSE file in more detail. 5 : !-------------------------------------------------------------------------------- 6 : 7 : module m_wann_radovlp_integrals 8 : use m_juDFT 9 : contains 10 0 : subroutine wann_radovlp_integrals( 11 0 : > rmsh,jri,dx,radial1,radial2, 12 : < integral) 13 : c************************************************* 14 : c Calculate the radial integral needed for the 15 : c overlap. 16 : c Frank Freimuth 17 : c************************************************* 18 : USE m_intgr, ONLY : intgr3 19 : implicit none 20 : real, intent(in) :: rmsh(:) 21 : integer,intent(in) :: jri 22 : real, intent(in) :: dx 23 : real, intent(in) :: radial1(:,:) 24 : real, intent(in) :: radial2(:,:) 25 : real, intent(out) :: integral 26 : 27 : integer :: ir 28 : real :: rr 29 0 : real :: integrand(jri) 30 : integer :: slc 31 : 32 : REAL :: difcub 33 : EXTERNAL :: difcub 34 0 : call timestart("wann_radovlp_integrals") 35 : 36 0 : integrand=0.0 37 0 : do slc=1,2 38 0 : DO ir = 1,jri 39 : integrand(ir) = integrand(ir)+ 40 0 : & radial1(ir,slc)*radial2(ir,slc) 41 : END DO 42 : enddo !slc 43 : 44 : CALL intgr3( 45 0 : & integrand,rmsh(:),dx,jri,integral) 46 0 : call timestop("wann_radovlp_integrals") 47 0 : end subroutine wann_radovlp_integrals 48 : end module m_wann_radovlp_integrals