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https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
move orthogonalization matrix
This commit is contained in:
Pierre-Francois Loos
parent
d55584295d
commit
66dfcd6ae7
@ -30,7 +30,7 @@ program QuAcK
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double precision,allocatable :: T(:,:)
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double precision,allocatable :: V(:,:)
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double precision,allocatable :: Hc(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: X(:,:),X_tmp(:,:)
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double precision,allocatable :: dipole_int_AO(:,:,:)
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: Uvec(:,:), Uval(:)
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@ -71,10 +71,6 @@ program QuAcK
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logical :: dotest,doRtest,doUtest,doGtest
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integer :: i, j, j0
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double precision :: acc_d, acc_nd
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double precision, allocatable :: tmp1(:,:), tmp2(:,:)
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!-------------!
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! Hello World !
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!-------------!
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@ -180,61 +176,11 @@ program QuAcK
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! Compute orthogonalization matrix
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!call orthogonalization_matrix(nBas, S, X)
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allocate(Uvec(nBas,nBas), Uval(nBas))
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Uvec(1:nBas,1:nBas) = S(1:nBas,1:nBas)
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call diagonalize_matrix(nBas, Uvec, Uval)
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nOrb = 0
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do i = 1, nBas
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if(Uval(i) > 1d-6) then
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Uval(i) = 1d0 / dsqrt(Uval(i))
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nOrb = nOrb + 1
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else
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write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
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end if
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end do
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write(*,'(A38)') '--------------------------------------'
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write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas
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write(*,'(A38,1X,I16)') 'Number of basis functions (MOs)', nOrb
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write(*,'(A38,1X,F9.3)') ' % of discarded orbitals = ', 100.d0 * (1.d0 - dble(nOrb)/dble(nBas))
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write(*,'(A38)') '--------------------------------------'
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write(*,*)
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j0 = nBas - nOrb
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allocate(X_tmp(nBas,nBas))
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call orthogonalization_matrix(nBas,nOrb,S,X_tmp)
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allocate(X(nBas,nOrb))
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do j = j0+1, nBas
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do i = 1, nBas
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X(i,j-j0) = Uvec(i,j) * Uval(j)
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enddo
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enddo
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deallocate(Uvec, Uval)
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!! check if X.T S X = 1_(nOrb,nOrb)
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!allocate(tmp1(nOrb,nBas), tmp2(nOrb,nOrb))
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!call dgemm("T", "N", nOrb, nBas, nBas, 1.d0, &
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! X(1,1), nBas, S(1,1), nBas, &
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! 0.d0, tmp1(1,1), nOrb)
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!call dgemm("N", "N", nOrb, nOrb, nBas, 1.d0, &
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! tmp1(1,1), nOrb, X(1,1), nBas, &
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! 0.d0, tmp2(1,1), nOrb)
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!acc_d = 0.d0
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!acc_nd = 0.d0
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!do i = 1, nOrb
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! !write(*,'(1000(F15.7,2X))') (tmp2(i,j), j = 1, nOrb)
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! acc_d = acc_d + tmp2(i,i)
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! do j = 1, nOrb
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! if(j == i) cycle
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! acc_nd = acc_nd + dabs(tmp2(j,i))
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! enddo
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!enddo
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!print*, ' diag part: ', dabs(acc_d - dble(nOrb)) / dble(nOrb)
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!print*, ' non-diag part: ', acc_nd
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!deallocate(tmp1, tmp2)
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X(1:nBas,1:nOrb) = X_tmp(1:nBas,1:nOrb)
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deallocate(X_tmp)
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!---------------------!
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! Choose QuAcK branch !
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@ -1,7 +1,4 @@
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! ---
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subroutine orthogonalization_matrix(nBas, S, X)
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subroutine orthogonalization_matrix(nBas,nOrb,S,X)
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! Compute the orthogonalization matrix X
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@ -17,113 +14,47 @@ subroutine orthogonalization_matrix(nBas, S, X)
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logical :: debug
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double precision,allocatable :: UVec(:,:),Uval(:)
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double precision,parameter :: thresh = 1d-6
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integer,parameter :: ortho_type = 1
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integer :: i
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integer :: i,j,j0
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! Output variables
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integer :: nOrb
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double precision,intent(out) :: X(nBas,nBas)
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debug = .false.
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! Type of orthogonalization ortho_type
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!
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! 1 = Lowdin
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! 2 = Canonical
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! 3 = SVD
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!
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allocate(Uvec(nBas,nBas),Uval(nBas))
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if(ortho_type == 1) then
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!
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! S V = V s where
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!
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! V.T V = 1 and s > 0 (S is positive def)
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!
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! S = V s V.T
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! = V s^0.5 s^0.5 V.T
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! = V s^0.5 V.T V s^0.5 V.T
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! = S^0.5 S^0.5
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!
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! where
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!
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! S^0.5 = V s^0.5 V.T
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!
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! X = S^(-0.5)
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! = V s^(-0.5) V.T
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!
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! write(*,*)
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! write(*,*) ' Lowdin orthogonalization'
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! write(*,*)
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Uvec = S
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call diagonalize_matrix(nBas, Uvec, Uval)
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do i = 1, nBas
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if(Uval(i) < thresh) then
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write(*,*) 'Eigenvalue',i,' is very small in Lowdin orthogonalization = ',Uval(i)
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end if
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Uval(i) = 1d0 / dsqrt(Uval(i))
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end do
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call ADAt(nBas, Uvec(1,1), Uval(1), X(1,1))
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elseif(ortho_type == 2) then
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! write(*,*)
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! write(*,*) 'Canonical orthogonalization'
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! write(*,*)
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Uvec = S
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call diagonalize_matrix(nBas, Uvec, Uval)
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do i = 1, nBas
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if(Uval(i) > thresh) then
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Uvec(1:nBas,1:nBas) = S(1:nBas,1:nBas)
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call diagonalize_matrix(nBas,Uvec,Uval)
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nOrb = 0
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do i = 1,nBas
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if(Uval(i) > thresh) then
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Uval(i) = 1d0 / dsqrt(Uval(i))
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nOrb = nOrb + 1
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else
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write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
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end if
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end do
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else
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write(*,'(A50)') '------------------------------------------------'
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write(*,'(A40,1X,I5)') 'Number of basis functions = ',nBas
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write(*,'(A40,1X,I5)') 'Number of spatial orbitals = ',nOrb
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write(*,'(A40,1X,I5)') 'Number of discarded functions = ',nBas - nOrb
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write(*,'(A50)') '------------------------------------------------'
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write(*,*)
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write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
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j0 = nBas - nOrb
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end if
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do j = j0+1,nBas
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do i = 1,nBas
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X(i,j-j0) = Uvec(i,j) * Uval(j)
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enddo
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enddo
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end do
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call AD(nBas, Uvec, Uval)
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X = Uvec
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elseif(ortho_type == 3) then
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! write(*,*)
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! write(*,*) ' SVD-based orthogonalization NYI'
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! write(*,*)
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! Uvec = S
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! call diagonalize_matrix(nBas,Uvec,Uval)
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! do i=1,nBas
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! if(Uval(i) > thresh) then
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! Uval(i) = 1d0/sqrt(Uval(i))
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! else
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! write(*,*) 'Eigenvalue',i,'too small for canonical orthogonalization'
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! end if
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! end do
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!
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! call AD(nBas,Uvec,Uval)
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! X = Uvec
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end if
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deallocate(Uvec,Uval)
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! Print results
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