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matrix multiplication for the AOtoMO transformation

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Antoine Marie 2023-03-14 14:09:07 +01:00
parent 239aef1120
commit 616d6747e6
1 changed files with 63 additions and 49 deletions
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112
src/AOtoMO/AOtoMO_integral_transform.f90
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@ -28,62 +28,76 @@ subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO_basis,ERI
! Four-index transform via semi-direct O(N^5) algorithm
scr(:,:,:,:) = 0d0
! scr(:,:,:,:) = 0d0
do l=1,nBas
do si=1,nBas
do la=1,nBas
do nu=1,nBas
do mu=1,nBas
scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket2)
enddo
enddo
enddo
enddo
enddo
! ! do l=1,nBas
! ! do si=1,nBas
! ! do la=1,nBas
! ! do nu=1,nBas
! ! do mu=1,nBas
! ! scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket2)
! ! enddo
! ! enddo
! ! enddo
! ! enddo
! ! enddo
ERI_MO_basis(:,:,:,:) = 0d0
! call dgemm ('N', 'N', nBas*nBas*nBas, nBas, nBas, 1d0, ERI_AO_basis(1,1,1,1), &
! size(ERI_AO_basis,1)*size(ERI_AO_basis,2)*size(ERI_AO_basis,3), c(1,1,ket2), &
! size(c,1), 0d0, scr, size(scr,1)*size(scr,2)*size(scr,3) )
do l=1,nBas
do la=1,nBas
do nu=1,nBas
do i=1,nBas
do mu=1,nBas
ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra1)*scr(mu,nu,la,l)
enddo
enddo
enddo
enddo
enddo
! ERI_MO_basis(:,:,:,:) = 0d0
scr(:,:,:,:) = 0d0
! ! do l=1,nBas
! ! do la=1,nBas
! ! do nu=1,nBas
! ! do i=1,nBas
! ! do mu=1,nBas
! ! ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra1)*scr(mu,nu,la,l)
! ! enddo
! ! enddo
! ! enddo
! ! enddo
! ! enddo
do l=1,nBas
do k=1,nBas
do la=1,nBas
do nu=1,nBas
do i=1,nBas
scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra2)
enddo
enddo
enddo
enddo
enddo
! call dgemm ('T', 'N', nBas, nBas*nBas*nBas, nBas, 1d0, c(1,1,bra1), size(c,1), &
! scr(1,1,1,1), size(scr,1), 0d0, ERI_MO_basis, size(ERI_MO_basis,1))
ERI_MO_basis(:,:,:,:) = 0d0
! scr(:,:,:,:) = 0d0
do l=1,nBas
do k=1,nBas
do j=1,nBas
do i=1,nBas
do nu=1,nBas
ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket1)*scr(i,nu,k,l)
enddo
! write(11,'(I5,I5,I5,I5,F16.10)') i,j,k,l,ERI_MO_basis(i,j,k,l)
enddo
enddo
enddo
enddo
! do l=1,nBas
! do k=1,nBas
! do la=1,nBas
! do nu=1,nBas
! do i=1,nBas
! scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra2)
! enddo
! enddo
! enddo
! enddo
! enddo
! ERI_MO_basis(:,:,:,:) = 0d0
! do l=1,nBas
! do k=1,nBas
! do j=1,nBas
! do i=1,nBas
! do nu=1,nBas
! ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket1)*scr(i,nu,k,l)
! enddo
! ! write(11,'(I5,I5,I5,I5,F16.10)') i,j,k,l,ERI_MO_basis(i,j,k,l)
! enddo
! enddo
! enddo
! enddo
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO_basis, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO_basis, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO_basis, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO_basis, nBas**3)
end subroutine AOtoMO_integral_transform