added non-sym diag for tc-rpa
This commit is contained in:
Abdallah Ammar
parent
9fc4b6d63b
commit
6235c2015d
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@ -346,7 +346,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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endif
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if(i_omax(l) .ne. l) then
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print *, ' !!! WARNONG !!!'
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print *, ' !!! WARNING !!!'
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print *, ' index of state', l, i_omax(l)
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endif
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enddo
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@ -0,0 +1,114 @@
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program print_scf_int
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call main()
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end
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subroutine main()
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implicit none
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integer :: i, j, k, l
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print *, " Hcore:"
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do j = 1, ao_num
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do i = 1, ao_num
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print *, i, j, ao_one_e_integrals(i,j)
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enddo
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enddo
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print *, " P:"
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do j = 1, ao_num
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do i = 1, ao_num
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print *, i, j, SCF_density_matrix_ao_alpha(i,j)
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enddo
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enddo
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double precision :: integ, density_a, density_b, density
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double precision :: J_scf(ao_num, ao_num)
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double precision :: K_scf(ao_num, ao_num)
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double precision, external :: get_ao_two_e_integral
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PROVIDE ao_integrals_map
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print *, " J:"
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!do j = 1, ao_num
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! do l = 1, ao_num
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! do i = 1, ao_num
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! do k = 1, ao_num
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! ! < 1:k, 2:l | 1:i, 2:j >
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! print *, '< k l | i j >', k, l, i, j
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! print *, get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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! enddo
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! enddo
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! enddo
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!enddo
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!do k = 1, ao_num
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! do i = 1, ao_num
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! do j = 1, ao_num
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! do l = 1, ao_num
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! ! ( 1:k, 1:i | 2:l, 2:j )
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! print *, '(k i | l j)', k, i, l, j
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! print *, get_ao_two_e_integral(l, j, k, i, ao_integrals_map)
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! enddo
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! enddo
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! print *, ''
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! enddo
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!enddo
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J_scf = 0.d0
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K_scf = 0.d0
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do i = 1, ao_num
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do k = 1, ao_num
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do j = 1, ao_num
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do l = 1, ao_num
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density_a = SCF_density_matrix_ao_alpha(l,j)
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density_b = SCF_density_matrix_ao_beta (l,j)
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density = density_a + density_b
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integ = get_ao_two_e_integral(l, j, k, i, ao_integrals_map)
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J_scf(k,i) += density * integ
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integ = get_ao_two_e_integral(l, i, k, j, ao_integrals_map)
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K_scf(k,i) -= density_a * integ
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enddo
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enddo
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enddo
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enddo
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print *, 'J x P'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, J_scf(k,i)
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enddo
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enddo
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print *, ''
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print *, 'K x P'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, K_scf(k,i)
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enddo
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enddo
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print *, ''
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print *, 'F in AO'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, Fock_matrix_ao(k,i)
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enddo
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enddo
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print *, ''
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print *, 'F in MO'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, 2.d0 * Fock_matrix_mo_alpha(k,i)
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enddo
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enddo
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end
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@ -1883,8 +1883,13 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
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enddo
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accu_nd = dsqrt(accu_nd) / dble(m)
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print *, ' accu_nd = ', accu_nd
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print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
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if((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) then
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print *, ' non bi-orthogonal vectors !'
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print *, ' accu_nd = ', accu_nd
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print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
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else
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print *, ' vectors are bi-orthogonaly'
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endif
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! ---
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@ -1994,10 +1999,13 @@ subroutine reorder_degen_eigvec(n, e0, L0, R0)
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ii = ii + 1
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endif
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enddo
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if(ii .eq. 0) then
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print*, ' WARNING: bi-orthogonality is lost but there is no degeneracies'
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print*, ' rotations may change energy'
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stop
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endif
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print *, ii, ' type of degeneracies'
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! ---
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@ -2018,17 +2026,18 @@ subroutine reorder_degen_eigvec(n, e0, L0, R0)
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call dgemm( 'T', 'N', m, m, n, 1.d0 &
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, L, size(L, 1), R, size(R, 1) &
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, 0.d0, S, size(S, 1) )
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print*,'Overlap matrix '
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accu_nd = 0.D0
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print*, 'Overlap matrix '
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accu_nd = 0.d0
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do j = 1, m
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write(*,'(100(F16.10,X))') S(1:m,j)
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do k = 1, m
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if(j==k)cycle
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accu_nd += dabs(S(j,k))
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enddo
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write(*,'(100(F16.10,X))') S(1:m,j)
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do k = 1, m
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if(j==k) cycle
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accu_nd += dabs(S(j,k))
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enddo
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enddo
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print*,'accu_nd = ',accu_nd
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! if(accu_nd .gt.1.d-10)then
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! if(accu_nd .gt.1.d-10) then
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! stop
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! endif
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do j = 1, m
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@ -2036,13 +2045,15 @@ subroutine reorder_degen_eigvec(n, e0, L0, R0)
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R0(1:n,i+j-1) = R(1:n,j)
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enddo
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deallocate(L, R,S)
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deallocate(L, R, S)
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endif
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enddo
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end subroutine reorder_degen_eigvec
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! ---
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subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
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implicit none
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@ -2108,8 +2119,10 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
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! ---
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! call impose_orthog_svd(n, m, L)
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call impose_orthog_svd(n, m, R)
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L(:,:) = R(:,:)
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!call impose_orthog_svd(n, m, L)
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!call impose_orthog_GramSchmidt(n, m, L)
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!call impose_orthog_GramSchmidt(n, m, R)
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@ -2128,8 +2141,8 @@ subroutine impose_biorthog_degen_eigvec(n, e0, L0, R0)
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!call bi_ortho_s_inv_half(m, L, R, S_inv_half)
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!deallocate(S, S_inv_half)
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call impose_biorthog_svd(n, m, L, R)
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! call impose_biorthog_inverse(n, m, L, R)
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!call impose_biorthog_svd(n, m, L, R)
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!call impose_biorthog_inverse(n, m, L, R)
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!call impose_biorthog_qr(n, m, thr_d, thr_nd, L, R)
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@ -1,116 +0,0 @@
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BEGIN_PROVIDER [double precision, M_RPA, (2*nS_exc, 2*nS_exc)]
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BEGIN_DOC
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!
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! full matrix for direct RPA calculation
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! with the TC-Hamiltonian
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!
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END_DOC
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implicit none
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integer :: ia, i, a, jb, j, b
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double precision :: e(mo_num)
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double precision, external :: Kronecker_delta
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PROVIDE mo_tc_effec2e_int
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PROVIDE Fock_matrix_tc_diag_mo_tot
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e(1:mo_num) = Fock_matrix_tc_diag_mo_tot(1:mo_num)
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! --- --- ---
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! block A
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ia = 0
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do i = nC_orb+1, nO_orb
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do a = nO_orb+1, mo_num-nR_orb
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ia = ia + 1
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jb = 0
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do j = nC_orb+1, nO_orb
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do b = nO_orb+1, mo_num-nR_orb
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jb = jb + 1
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M_RPA(ia,jb) = (e(a) - e(i)) * Kronecker_delta(i,j) * Kronecker_delta(a,b) + 2.d0 * mo_tc_effec2e_int(a,j,i,b)
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enddo
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enddo
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enddo
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enddo
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!
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! --- --- ---
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! --- --- ---
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! block B
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ia = 0
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do i = nC_orb+1, nO_orb
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do a = nO_orb+1, mo_num-nR_orb
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ia = ia + 1
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jb = nS_exc
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do j = nC_orb+1, nO_orb
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do b = nO_orb+1, mo_num-nR_orb
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jb = jb + 1
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M_RPA(ia,jb) = 2.d0 * mo_tc_effec2e_int(a,b,i,j)
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enddo
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enddo
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enddo
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enddo
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!
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! --- --- ---
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! --- --- ---
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! block C
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ia = nS_exc
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do i = nC_orb+1, nO_orb
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do a = nO_orb+1, mo_num-nR_orb
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ia = ia + 1
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jb = 0
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do j = nC_orb+1, nO_orb
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do b = nO_orb+1, mo_num-nR_orb
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jb = jb + 1
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M_RPA(ia,jb) = 2.d0 * mo_tc_effec2e_int(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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!
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! --- --- ---
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! --- --- ---
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! block D
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ia = nS_exc
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do i = nC_orb+1, nO_orb
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do a = nO_orb+1, mo_num-nR_orb
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ia = ia + 1
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jb = nS_exc
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do j = nC_orb+1, nO_orb
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do b = nO_orb+1, mo_num-nR_orb
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jb = jb + 1
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M_RPA(ia,jb) = (e(a) - e(i)) * Kronecker_delta(i,j) * Kronecker_delta(a,b) + 2.d0 * mo_tc_effec2e_int(i,b,a,j)
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enddo
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enddo
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enddo
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enddo
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!
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! --- --- ---
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END_PROVIDER
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@ -1,39 +0,0 @@
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BEGIN_PROVIDER [double precision, mo_tc_effec2e_int, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_tc_effec2e_int(p,q,s,t) = < p q| V(12) | s t > + \sum_i < p q i | L(123)| s t i >
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!
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! the potential V(12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
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!
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END_DOC
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implicit none
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integer :: i, j, k, l, ii
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double precision :: integral
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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do j = 1, mo_num
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do i = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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mo_tc_effec2e_int(k,l,i,j) = mo_bi_ortho_tc_two_e_chemist(k,i,l,j)
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do ii = 1, elec_alpha_num
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call give_integrals_3_body_bi_ort(k, l, ii, i, j, ii, integral)
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mo_tc_effec2e_int(k,l,i,j) -= 2.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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FREE mo_bi_ortho_tc_two_e_chemist
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END_PROVIDER
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! ---
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@ -1,181 +0,0 @@
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program tc_rpa
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BEGIN_DOC
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!
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!
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!
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END_DOC
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(j1b_type .ge. 100) then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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call main()
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end
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! ---
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subroutine main()
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implicit none
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integer :: i, j, n
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integer :: n_good, n_real_eigv
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double precision :: thr_cpx, thr_d, thr_nd
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double precision :: accu_d, accu_nd
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integer, allocatable :: list_good(:), iorder(:)
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double precision, allocatable :: WR(:), WI(:), VL(:,:), VR(:,:)
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double precision, allocatable :: Omega_p(:), Reigvec_p(:,:), Leigvec_p(:,:)
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double precision, allocatable :: Omega_m(:), Reigvec_m(:,:), Leigvec_m(:,:)
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double precision, allocatable :: S(:,:)
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PROVIDE M_RPA
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print *, ' '
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print *, ' Computing left/right eigenvectors for TC-RPA ...'
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print *, ' '
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n = 2 * nS_exc
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thr_cpx = 1d-7
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thr_d = 1d-07
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thr_nd = 1d-07
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allocate(WR(n), WI(n), VL(n,n), VR(n,n))
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call lapack_diag_non_sym(n, M_RPA, WR, WI, VL, VR)
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FREE M_RPA
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print *, ' excitation energies:'
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do i = 1, nS_exc
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write(*, '(I3, X, 1000(F16.10,X))') i, WR(i), WI(i)
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if(dabs(WI(i)) .gt. thr_cpx) then
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print *, ' WARNING ! IMAGINARY EIGENVALUES !!!'
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write(*, '(1000(F16.10,X))') WR(i), WI(i+1)
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endif
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enddo
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print *, ' '
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print *, ' desexcitation energies:'
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do i = nS_exc+1, n
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write(*, '(I3, X, 1000(F16.10,X))') i, WR(i), WI(i)
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if(dabs(WI(i)) .gt. thr_cpx) then
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print *, ' WARNING ! IMAGINARY EIGENVALUES !!!'
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write(*, '(1000(F16.10,X))') WR(i), WI(i+1)
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endif
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enddo
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! track & sort the real eigenvalues
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n_good = 0
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do i = 1, nS_exc
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if(dabs(WI(i)) .lt. thr_cpx) then
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if(dabs(WI(nS_exc+i)) .lt. thr_cpx) then
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n_good += 1
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endif
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endif
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enddo
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n_real_eigv = n_good
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print *, ' '
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print *, ' nb of real eigenvalues = ', n_real_eigv
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print *, ' total nb of eigenvalues = ', nS_exc
|
||||
|
||||
allocate(Omega_p(n_real_eigv), Reigvec_p(n,n_real_eigv), Leigvec_p(n,n_real_eigv))
|
||||
allocate(Omega_m(n_real_eigv), Reigvec_m(n,n_real_eigv), Leigvec_m(n,n_real_eigv))
|
||||
|
||||
n_good = 0
|
||||
do i = 1, nS_exc
|
||||
if(dabs(WI(i)) .lt. thr_cpx) then
|
||||
if(dabs(WI(nS_exc+i)) .lt. thr_cpx) then
|
||||
n_good += 1
|
||||
|
||||
Omega_p(n_good) = WR(i)
|
||||
do j = 1, n
|
||||
Reigvec_p(j,n_good) = VR(j,n_good)
|
||||
Leigvec_p(j,n_good) = VL(j,n_good)
|
||||
enddo
|
||||
|
||||
Omega_m(n_good) = WR(nS_exc+i)
|
||||
do j = 1, n
|
||||
Reigvec_m(j,n_good) = VR(j,nS_exc+n_good)
|
||||
Leigvec_m(j,n_good) = VL(j,nS_exc+n_good)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(WR, WI, VL, VR)
|
||||
|
||||
|
||||
! check bi-orthogonality
|
||||
|
||||
! first block
|
||||
|
||||
allocate(S(n_real_eigv,n_real_eigv))
|
||||
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_p, Reigvec_p, accu_d, accu_nd, S, thr_d, thr_nd, .false.)
|
||||
print *, ' accu_d = ', accu_d
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
|
||||
if((accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .lt. thr_d)) then
|
||||
print *, ' RPA first-block eigenvectors are normalized and bi-orthogonalized'
|
||||
else
|
||||
print *, ' RPA first-block eigenvectors are neither normalized nor bi-orthogonalized'
|
||||
|
||||
call reorder_degen_eigvec(n, Omega_p, Leigvec_p, Reigvec_p)
|
||||
call impose_biorthog_degen_eigvec(n, Omega_p, Leigvec_p, Reigvec_p)
|
||||
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_p, Reigvec_p, accu_d, accu_nd, S, thr_d, thr_nd, .false.)
|
||||
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv)) .gt. thr_d) ) then
|
||||
call check_biorthog_binormalize(n, n_real_eigv, Leigvec_p, Reigvec_p, thr_d, thr_nd, .true.)
|
||||
endif
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_p, Reigvec_p, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
|
||||
endif
|
||||
|
||||
|
||||
! second block
|
||||
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_m, Reigvec_m, accu_d, accu_nd, S, thr_d, thr_nd, .false.)
|
||||
print *, ' accu_d = ', accu_d
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
|
||||
if((accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv))/dble(n_real_eigv) .lt. thr_d)) then
|
||||
print *, ' RPA first-block eigenvectors are normalized and bi-orthogonalized'
|
||||
else
|
||||
print *, ' RPA first-block eigenvectors are neither normalized nor bi-orthogonalized'
|
||||
|
||||
call reorder_degen_eigvec(n, Omega_m, Leigvec_m, Reigvec_m)
|
||||
call impose_biorthog_degen_eigvec(n, Omega_m, Leigvec_m, Reigvec_m)
|
||||
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_m, Reigvec_m, accu_d, accu_nd, S, thr_d, thr_nd, .false.)
|
||||
if( (accu_nd .lt. thr_nd) .and. (dabs(accu_d-dble(n_real_eigv)) .gt. thr_d) ) then
|
||||
call check_biorthog_binormalize(n, n_real_eigv, Leigvec_m, Reigvec_m, thr_d, thr_nd, .true.)
|
||||
endif
|
||||
call check_biorthog(n, n_real_eigv, Leigvec_m, Reigvec_m, accu_d, accu_nd, S, thr_d, thr_nd, .true.)
|
||||
endif
|
||||
|
||||
deallocate(S)
|
||||
|
||||
return
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -600,3 +600,43 @@ end function Kronecker_delta
|
|||
|
||||
! ---
|
||||
|
||||
subroutine diagonalize_sym_matrix(N, A, e)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Diagonalize a symmetric matrix
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N
|
||||
double precision, intent(inout) :: A(N,N)
|
||||
double precision, intent(out) :: e(N)
|
||||
|
||||
integer :: lwork, info
|
||||
double precision, allocatable :: work(:)
|
||||
|
||||
allocate(work(1))
|
||||
|
||||
lwork = -1
|
||||
call dsyev('V', 'U', N, A, N, e, work, lwork, info)
|
||||
lwork = int(work(1))
|
||||
|
||||
deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
|
||||
call dsyev('V', 'U', N, A, N, e, work, lwork, info)
|
||||
deallocate(work)
|
||||
|
||||
if(info /= 0) then
|
||||
print*,'Problem in diagonalize_sym_matrix (dsyev)!!'
|
||||
endif
|
||||
|
||||
end subroutine diagonalize_sym_matrix
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue