mirror of
https://github.com/pfloos/quack
synced 2025-01-10 04:58:20 +01:00
352 lines
8.6 KiB
Fortran
352 lines
8.6 KiB
Fortran
subroutine RGW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI,Om,rho,KC)
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! Compute the VVVV block of the static screening W for the pp-BSE
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nVV
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision,external :: Kronecker_delta
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double precision :: chi
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double precision :: eps
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double precision :: tmp_ab, lambda4, eta2
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integer :: a,b,c,d,ab,cd,m
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integer :: a0, aa
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double precision, allocatable :: Om_tmp(:)
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double precision, allocatable :: tmp_m(:,:,:)
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double precision, allocatable :: tmp(:,:,:,:)
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! Output variables
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double precision,intent(out) :: KC(nVV,nVV)
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!---------------!
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! Singlet block !
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!---------------!
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if(ispin == 1) then
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a0 = nBas - nR - nO
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lambda4 = 4.d0 * lambda
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eta2 = eta * eta
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allocate(tmp_m(nBas,nBas,nS))
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allocate(tmp(nBas,nBas,nBas,nBas))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(m, c, a, eps) &
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!$OMP SHARED(nS, nBas, eta2, Om, rho, tmp_m)
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!$OMP DO
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do m = 1, nS
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eps = Om(m) / (Om(m)*Om(m) + eta2)
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do c = 1, nBas
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do a = 1, nBas
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tmp_m(a,c,m) = eps * rho(a,c,m)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
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tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &
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0.d0, tmp(1,1,1,1), nBas*nBas)
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deallocate(tmp_m)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, tmp_ab) &
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!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, tmp, KC)
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!$OMP DO
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do a = nO+1, nBas-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
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do b = a, nBas-nR
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ab = aa + b
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tmp_ab = lambda4
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if(a .eq. b) then
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tmp_ab = 0.7071067811865475d0 * lambda4
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endif
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cd = 0
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do c = nO+1, nBas-nR
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do d = c, nBas-nR
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cd = cd + 1
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KC(ab,cd) = -tmp_ab * (tmp(a,c,b,d) + tmp(a,d,b,c))
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if(c .eq. d) then
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KC(ab,cd) = 0.7071067811865475d0 * KC(ab,cd)
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmp)
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! do a=nO+1,nBas-nR
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! do b=a,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c,nBas-nR
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! cd = cd + 1
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!
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! chi = 0d0
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! do m=1,nS
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! eps = Om(m)**2 + eta**2
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! chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
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! - rho(a,d,m)*rho(b,c,m)*Om(m)/eps
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! end do
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! --- --- ---
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! OpenMP implementation
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! --- --- ---
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!
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! a0 = nBas - nR - nO
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! lambda4 = 4.d0 * lambda
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! eta2 = eta * eta
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!
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! allocate(Om_tmp(nS))
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!
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! !$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
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! !$OMP DO
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! do m = 1, nS
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! Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, tmp_ab) &
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! !$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
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! !$OMP DO
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! do a = nO+1, nBas-nR
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! aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
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! do b = a, nBas-nR
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! ab = aa + b
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!
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! tmp_ab = lambda4
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! if(a .eq. b) then
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! tmp_ab = 0.7071067811865475d0 * lambda4
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! endif
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!
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! cd = 0
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! do c = nO+1, nBas-nR
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! do d = c, nBas-nR
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! cd = cd + 1
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!
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! KC(ab,cd) = 0d0
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! do m = 1, nS
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! KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
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! - rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
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! end do
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!
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! KC(ab,cd) = tmp_ab * KC(ab,cd)
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! if(c .eq. d) then
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! KC(ab,cd) = 0.7071067811865475d0 * KC(ab,cd)
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! endif
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! enddo
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! deallocate(Om_tmp)
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! --- --- ---
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! --- --- ---
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! Naive implementation
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! --- --- ---
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!
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! ab = 0
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! do a=nO+1,nBas-nR
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! do b=a,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c,nBas-nR
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! cd = cd + 1
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!
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! chi = 0d0
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! do m=1,nS
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! eps = Om(m)**2 + eta**2
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! chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
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! - rho(a,d,m)*rho(b,c,m)*Om(m)/eps
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! end do
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!
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! KC(ab,cd) = 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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!
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! end do
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! end do
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! end do
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! end do
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! --- --- ---
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end if
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!---------------!
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! Triplet block !
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!---------------!
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if(ispin == 2) then
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a0 = nBas - nR - nO - 1
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lambda4 = 4.d0 * lambda
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eta2 = eta * eta
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allocate(tmp_m(nBas,nBas,nS))
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allocate(tmp(nBas,nBas,nBas,nBas))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(m, c, a, eps) &
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!$OMP SHARED(nS, nBas, eta2, Om, rho, tmp_m)
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!$OMP DO
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do m = 1, nS
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eps = Om(m) / (Om(m)*Om(m) + eta2)
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do c = 1, nBas
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do a = 1, nBas
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tmp_m(a,c,m) = eps * rho(a,c,m)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm("N", "T", nBas*nBas, nBas*nBas, nS, 1.d0, &
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tmp_m(1,1,1), nBas*nBas, rho(1,1,1), nBas*nBas, &
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0.d0, tmp(1,1,1,1), nBas*nBas)
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deallocate(tmp_m)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd) &
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!$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, tmp, KC)
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!$OMP DO
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do a = nO+1, nBas-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
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do b = a+1, nBas-nR
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ab = aa + b
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cd = 0
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do c = nO+1, nBas-nR
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do d = c+1, nBas-nR
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cd = cd + 1
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KC(ab,cd) = lambda4 * (-tmp(a,c,b,d) + tmp(a,d,b,c))
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmp)
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! --- --- ---
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! OpenMP implementation
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! --- --- ---
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!
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! a0 = nBas - nR - nO - 1
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! lambda4 = 4.d0 * lambda
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! eta2 = eta * eta
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!
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! allocate(Om_tmp(nS))
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!
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! !$OMP PARALLEL DEFAULT(NONE) PRIVATE(m) SHARED(nS, eta2, Om, Om_tmp)
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! !$OMP DO
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! do m = 1, nS
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! Om_tmp(m) = Om(m) / (Om(m)*Om(m) + eta2)
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(a, b, aa, ab, c, d, cd, m) &
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! !$OMP SHARED(nO, nBas, nR, nS, a0, lambda4, Om_tmp, rho, KC)
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! !$OMP DO
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! do a = nO+1, nBas-nR
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! aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
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! do b = a+1, nBas-nR
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! ab = aa + b
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!
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! cd = 0
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! do c = nO+1, nBas-nR
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! do d = c+1, nBas-nR
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! cd = cd + 1
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!
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! KC(ab,cd) = 0d0
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! do m = 1, nS
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! KC(ab,cd) = KC(ab,cd) - rho(a,c,m) * rho(b,d,m) * Om_tmp(m) &
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! + rho(a,d,m) * rho(b,c,m) * Om_tmp(m)
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! end do
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!
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! KC(ab,cd) = lambda4 * KC(ab,cd)
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! enddo
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! deallocate(Om_tmp)
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! --- --- ---
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! --- --- ---
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! Naive implementation
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! --- --- ---
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!
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! ab = 0
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! do a=nO+1,nBas-nR
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! do b=a+1,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c+1,nBas-nR
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! cd = cd + 1
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!
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! chi = 0d0
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! do m=1,nS
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! eps = Om(m)**2 + eta**2
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! chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
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! + rho(a,d,m)*rho(b,c,m)*Om(m)/eps
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! end do
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!
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! KC(ab,cd) = 4d0*lambda*chi
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!
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! end do
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! end do
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! end do
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! end do
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! --- --- ---
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end if
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end subroutine
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