370 lines
7.4 KiB
Fortran
370 lines
7.4 KiB
Fortran
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! ---
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program rotate_tcscf_orbitals
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BEGIN_DOC
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! TODO : Rotate the bi-orthonormal orbitals in order to minimize left-right angles when degenerate
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END_DOC
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implicit none
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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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bi_ortho = .True.
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touch bi_ortho
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call minimize_tc_orb_angles()
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!call maximize_overlap()
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end
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! ---
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subroutine maximize_overlap()
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implicit none
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integer :: i, m, n
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double precision :: accu_d, accu_nd
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double precision, allocatable :: C(:,:), R(:,:), L(:,:), W(:,:), e(:)
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double precision, allocatable :: S(:,:)
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n = ao_num
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m = mo_num
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allocate(L(n,m), R(n,m), C(n,m), W(n,n), e(m))
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L = mo_l_coef
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R = mo_r_coef
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C = mo_coef
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W = ao_overlap
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print*, ' fock matrix diag elements'
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do i = 1, m
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e(i) = Fock_matrix_tc_mo_tot(i,i)
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print*, e(i)
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enddo
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! ---
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print *, ' overlap before :'
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print *, ' '
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allocate(S(m,m))
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call LTxSxR(n, m, L, W, R, S)
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!print*, " L.T x R"
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!do i = 1, m
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! write(*, '(100(F16.10,X))') S(i,i)
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!enddo
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call LTxSxR(n, m, L, W, C, S)
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print*, " L.T x C"
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do i = 1, m
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write(*, '(100(F16.10,X))') S(i,:)
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enddo
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call LTxSxR(n, m, C, W, R, S)
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print*, " C.T x R"
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do i = 1, m
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write(*, '(100(F16.10,X))') S(i,:)
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enddo
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deallocate(S)
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! ---
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call rotate_degen_eigvec_to_maximize_overlap(n, m, e, C, W, L, R)
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! ---
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print *, ' overlap after :'
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print *, ' '
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allocate(S(m,m))
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call LTxSxR(n, m, L, W, R, S)
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!print*, " L.T x R"
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!do i = 1, m
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! write(*, '(100(F16.10,X))') S(i,i)
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!enddo
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call LTxSxR(n, m, L, W, C, S)
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print*, " L.T x C"
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do i = 1, m
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write(*, '(100(F16.10,X))') S(i,:)
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enddo
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call LTxSxR(n, m, C, W, R, S)
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print*, " C.T x R"
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do i = 1, m
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write(*, '(100(F16.10,X))') S(i,:)
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enddo
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deallocate(S)
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! ---
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mo_l_coef = L
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mo_r_coef = R
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call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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! ---
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deallocate(L, R, C, W, e)
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end subroutine maximize_overlap
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! ---
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subroutine rotate_degen_eigvec_to_maximize_overlap(n, m, e0, C0, W0, L0, R0)
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implicit none
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integer, intent(in) :: n, m
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double precision, intent(in) :: e0(m), W0(n,n), C0(n,m)
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double precision, intent(inout) :: L0(n,m), R0(n,m)
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integer :: i, j, k, kk, mm, id1, tot_deg
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double precision :: ei, ej, de, de_thr
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integer, allocatable :: deg_num(:)
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double precision, allocatable :: L(:,:), R(:,:), C(:,:), Lnew(:,:), Rnew(:,:), tmp(:,:)
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!double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
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double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
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!real*8 :: S(m,m), Snew(m,m), T(m,m)
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id1 = 700
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allocate(S(id1,id1), Snew(id1,id1), T(id1,id1))
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! ---
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allocate( deg_num(m) )
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do i = 1, m
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deg_num(i) = 1
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enddo
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de_thr = thr_degen_tc
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do i = 1, m-1
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ei = e0(i)
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! already considered in degen vectors
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if(deg_num(i).eq.0) cycle
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do j = i+1, m
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ej = e0(j)
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de = dabs(ei - ej)
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if(de .lt. de_thr) then
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deg_num(i) = deg_num(i) + 1
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deg_num(j) = 0
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endif
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enddo
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enddo
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tot_deg = 0
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do i = 1, m
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if(deg_num(i).gt.1) then
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print *, ' degen on', i, deg_num(i)
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tot_deg = tot_deg + 1
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endif
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enddo
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if(tot_deg .eq. 0) then
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print *, ' no degen'
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return
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endif
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! ---
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do i = 1, m
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mm = deg_num(i)
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if(mm .gt. 1) then
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allocate(L(n,mm), R(n,mm), C(n,mm))
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do j = 1, mm
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L(1:n,j) = L0(1:n,i+j-1)
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R(1:n,j) = R0(1:n,i+j-1)
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C(1:n,j) = C0(1:n,i+j-1)
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enddo
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! ---
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! C.T x W0 x R
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allocate(tmp(mm,n), Stmp(mm,mm))
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call dgemm( 'T', 'N', mm, n, n, 1.d0 &
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, C, size(C, 1), W0, size(W0, 1) &
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, 0.d0, tmp, size(tmp, 1) )
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call dgemm( 'N', 'N', mm, mm, n, 1.d0 &
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, tmp, size(tmp, 1), R, size(R, 1) &
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, 0.d0, Stmp, size(Stmp, 1) )
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deallocate(C, tmp)
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S = 0.d0
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do k = 1, mm
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do kk = 1, mm
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S(kk,k) = Stmp(kk,k)
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enddo
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enddo
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deallocate(Stmp)
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!print*, " overlap bef"
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!do k = 1, mm
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! write(*, '(100(F16.10,X))') (S(k,kk), kk=1, mm)
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!enddo
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T = 0.d0
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Snew = 0.d0
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call maxovl(mm, mm, S, T, Snew)
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!print*, " overlap aft"
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!do k = 1, mm
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! write(*, '(100(F16.10,X))') (Snew(k,kk), kk=1, mm)
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!enddo
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allocate(Ttmp(mm,mm))
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Ttmp(1:mm,1:mm) = T(1:mm,1:mm)
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allocate(Lnew(n,mm), Rnew(n,mm))
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call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
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, R, size(R, 1), Ttmp(1,1), size(Ttmp, 1) &
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, 0.d0, Rnew, size(Rnew, 1) )
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call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
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, L, size(L, 1), Ttmp(1,1), size(Ttmp, 1) &
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, 0.d0, Lnew, size(Lnew, 1) )
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deallocate(L, R)
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deallocate(Ttmp)
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! ---
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do j = 1, mm
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L0(1:n,i+j-1) = Lnew(1:n,j)
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R0(1:n,i+j-1) = Rnew(1:n,j)
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enddo
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deallocate(Lnew, Rnew)
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endif
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enddo
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deallocate(S, Snew, T)
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end subroutine rotate_degen_eigvec_to_maximize_overlap
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! ---
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subroutine fix_right_to_one()
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implicit none
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integer :: i, j, m, n, mm, tot_deg
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double precision :: accu_d, accu_nd
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double precision :: de_thr, ei, ej, de
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integer, allocatable :: deg_num(:)
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double precision, allocatable :: R0(:,:), L0(:,:), W(:,:), e0(:)
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double precision, allocatable :: R(:,:), L(:,:), S(:,:), Stmp(:,:), tmp(:,:)
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n = ao_num
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m = mo_num
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allocate(L0(n,m), R0(n,m), W(n,n), e0(m))
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L0 = mo_l_coef
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R0 = mo_r_coef
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W = ao_overlap
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print*, ' fock matrix diag elements'
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do i = 1, m
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e0(i) = Fock_matrix_tc_mo_tot(i,i)
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print*, e0(i)
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enddo
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! ---
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allocate( deg_num(m) )
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do i = 1, m
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deg_num(i) = 1
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enddo
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de_thr = 1d-6
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do i = 1, m-1
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ei = e0(i)
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! already considered in degen vectors
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if(deg_num(i).eq.0) cycle
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do j = i+1, m
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ej = e0(j)
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de = dabs(ei - ej)
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if(de .lt. de_thr) then
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deg_num(i) = deg_num(i) + 1
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deg_num(j) = 0
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endif
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enddo
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enddo
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deallocate(e0)
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tot_deg = 0
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do i = 1, m
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if(deg_num(i).gt.1) then
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print *, ' degen on', i, deg_num(i)
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tot_deg = tot_deg + 1
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endif
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enddo
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if(tot_deg .eq. 0) then
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print *, ' no degen'
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return
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endif
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! ---
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do i = 1, m
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mm = deg_num(i)
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if(mm .gt. 1) then
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allocate(L(n,mm), R(n,mm))
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do j = 1, mm
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L(1:n,j) = L0(1:n,i+j-1)
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R(1:n,j) = R0(1:n,i+j-1)
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enddo
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! ---
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call impose_weighted_orthog_svd(n, mm, W, R)
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call impose_weighted_biorthog_qr(n, mm, thresh_biorthog_diag, thresh_biorthog_nondiag, R, W, L)
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! ---
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do j = 1, mm
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L0(1:n,i+j-1) = L(1:n,j)
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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)
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endif
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enddo
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call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thresh_biorthog_diag, thresh_biorthog_nondiag, .true.)
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deallocate(W, deg_num)
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mo_l_coef = L0
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mo_r_coef = R0
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deallocate(L0, R0)
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call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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print *, ' orbitals are rotated '
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return
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end subroutine fix_right_to_one
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! ---
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