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minor modifs the minimize_tc_angles routines
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@ -1281,10 +1281,10 @@ subroutine impose_orthog_svd_overlap(n, m, C,overlap)
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, C, size(C, 1), Stmp, size(Stmp, 1) &
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, 0.d0, S, size(S, 1) )
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print *, ' eigenvec overlap bef SVD: '
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do i = 1, m
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write(*, '(1000(F16.10,X))') S(i,:)
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enddo
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! print *, ' eigenvec overlap bef SVD: '
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! do i = 1, m
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! write(*, '(1000(F16.10,X))') S(i,:)
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! enddo
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! ---
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@ -1340,10 +1340,10 @@ subroutine impose_orthog_svd_overlap(n, m, C,overlap)
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, C, size(C, 1), C, size(C, 1) &
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, 0.d0, S, size(S, 1) )
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print *, ' eigenvec overlap aft SVD: '
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do i = 1, m
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write(*, '(1000(F16.10,X))') S(i,:)
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enddo
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! print *, ' eigenvec overlap aft SVD: '
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! do i = 1, m
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! write(*, '(1000(F16.10,X))') S(i,:)
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! enddo
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deallocate(S)
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@ -2516,7 +2516,7 @@ subroutine impose_biorthog_svd_overlap(n, m, overlap, L, R)
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print *, ' overlap bef SVD: '
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do i = 1, m
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write(*, '(1000(F16.10,X))') S(i,:)
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write(*, '(1000(F25.16,X))') S(i,:)
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enddo
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! ---
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@ -2530,6 +2530,7 @@ subroutine impose_biorthog_svd_overlap(n, m, overlap, L, R)
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threshold = 1.d-6
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num_linear_dependencies = 0
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do i = 1, m
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print*,'D(i) = ',D(i)
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if(abs(D(i)) <= threshold) then
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D(i) = 0.d0
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num_linear_dependencies += 1
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@ -2585,11 +2586,18 @@ subroutine impose_biorthog_svd_overlap(n, m, overlap, L, R)
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! ---
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allocate(S(m,m))
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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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! S = C.T x overlap x C
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call dgemm( 'N', 'N', n, m, n, 1.d0 &
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, overlap, size(overlap, 1), R, size(R, 1) &
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, 0.d0, Stmp, size(Stmp, 1) )
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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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, L, size(L, 1), Stmp, size(Stmp, 1) &
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, 0.d0, S, size(S, 1) )
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print *, ' overlap aft SVD: '
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print *, ' overlap aft SVD with overlap: '
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do i = 1, m
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write(*, '(1000(F16.10,X))') S(i,:)
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enddo
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@ -131,3 +131,30 @@ END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_non_hermit_left]
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&BEGIN_PROVIDER [ double precision, grad_non_hermit_right]
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&BEGIN_PROVIDER [ double precision, grad_non_hermit]
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implicit none
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integer :: i, k
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grad_non_hermit_left = 0.d0
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grad_non_hermit_right = 0.d0
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do i = 1, elec_beta_num ! doc --> SOMO
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do k = elec_beta_num+1, elec_alpha_num
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grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
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grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
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enddo
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enddo
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do i = 1, elec_beta_num ! doc --> virt
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do k = elec_alpha_num+1, mo_num
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grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
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grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
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enddo
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enddo
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do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
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do k = elec_alpha_num+1, mo_num
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grad_non_hermit_left+= dabs(Fock_matrix_tc_mo_tot(k,i))
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grad_non_hermit_right+= dabs(Fock_matrix_tc_mo_tot(i,k))
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enddo
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enddo
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grad_non_hermit = grad_non_hermit_left + grad_non_hermit_right
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END_PROVIDER
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10
src/tc_scf/minimize_tc_angles.irp.f
Normal file
10
src/tc_scf/minimize_tc_angles.irp.f
Normal file
@ -0,0 +1,10 @@
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program print_angles
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implicit none
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my_grid_becke = .True.
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! my_n_pt_r_grid = 30
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! my_n_pt_a_grid = 50
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my_n_pt_r_grid = 10 ! small grid for quick debug
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my_n_pt_a_grid = 14 ! small grid for quick debug
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call minimize_tc_orb_angles
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end
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@ -5,16 +5,5 @@ program print_angles
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! my_n_pt_a_grid = 50
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my_n_pt_r_grid = 10 ! small grid for quick debug
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my_n_pt_a_grid = 14 ! small grid for quick debug
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j
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double precision :: left,right
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print*,'energy,product of norms, angle between vectors'
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do i = 1, mo_num
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left = overlap_mo_l(i,i)
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right = overlap_mo_r(i,i)
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print*,Fock_matrix_tc_mo_tot(i,i),left*right,angle_left_right(i)
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enddo
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call print_angles_tc
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end
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@ -1,10 +1,44 @@
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subroutine routine_save_rotated_mos
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subroutine minimize_tc_orb_angles
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implicit none
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double precision :: thr_deg
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logical :: good_angles
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integer :: i
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good_angles = .False.
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thr_deg = thr_degen_tc
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call print_energy_and_mos
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i = 1
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do while (.not. good_angles)
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print*,'iteration = ',i
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call routine_save_rotated_mos(thr_deg,good_angles)
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thr_deg *= 10.d0
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i+=1
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if(i.gt.100)then
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print*,'minimize_tc_orb_angles does not seem to converge ..'
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print*,'Something is weird in the tc orbitals ...'
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print*,'STOPPING'
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endif
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enddo
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print*,'Converged ANGLES MINIMIZATION !!'
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call print_angles_tc
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call print_energy_and_mos
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end
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subroutine routine_save_rotated_mos(thr_deg,good_angles)
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implicit none
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double precision, intent(in) :: thr_deg
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logical, intent(out) :: good_angles
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good_angles = .False.
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integer :: i,j,k,n_degen_list,m,n,n_degen,ilast,ifirst
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double precision, allocatable :: mo_r_coef_good(:,:),mo_l_coef_good(:,:)
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allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num))
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double precision, allocatable :: mo_r_coef_new(:,:)
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double precision :: norm
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print*,'***************************************'
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print*,'***************************************'
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print*,'THRESHOLD FOR DEGENERACIES ::: ',thr_deg
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print*,'***************************************'
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print*,'***************************************'
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print*,'Starting with the following TC energy gradient :',grad_non_hermit
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mo_r_coef_good = mo_r_coef
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mo_l_coef_good = mo_l_coef
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allocate(mo_r_coef_new(ao_num, mo_num))
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@ -19,22 +53,19 @@ subroutine routine_save_rotated_mos
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integer, allocatable :: list_degen(:,:)
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allocate(list_degen(2,mo_num),s_mat(mo_num,mo_num),fock_diag(mo_num))
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do i = 1, mo_num
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fock_diag(i) = fock_matrix_mo(i,i)
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fock_diag(i) = Fock_matrix_tc_mo_tot(i,i)
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enddo
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! compute the overlap between the left and rescaled right
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call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat)
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call give_degen(fock_diag,mo_num,thr_degen_tc,list_degen,n_degen_list)
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call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list)
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print*,'fock_matrix_mo'
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do i = 1, mo_num
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print*,i,fock_diag(i),angle_left_right(i)
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enddo
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print*,'Overlap '
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do i = 1, mo_num
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write(*,'(I2,X,100(F8.4,X))')i,s_mat(:,i)
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enddo
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do i = 1, n_degen_list
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ifirst = list_degen(1,i)
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! if(ifirst.ne.12)cycle
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ilast = list_degen(2,i)
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n_degen = ilast - ifirst +1
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print*,'ifirst,n_degen = ',ifirst,n_degen
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@ -48,16 +79,29 @@ subroutine routine_save_rotated_mos
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,j+ifirst-1)
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enddo
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! Orthogonalization of right functions
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print*,'Orthogonalization of right functions'
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print*,'Orthogonalization of RIGHT functions'
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print*,'------------------------------------'
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call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
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! Orthogonalization of left functions
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print*,'Orthogonalization of left functions'
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call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
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print*,'Orthogonalization of LEFT functions'
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print*,'------------------------------------'
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call orthog_functions(ao_num,n_degen,mo_l_coef_tmp,ao_overlap)
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print*,'Overlap lef-right '
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call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp)
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do j = 1, n_degen
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write(*,'(100(F8.4,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,n_degen,mo_l_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp)
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print*,'LEFT/LEFT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'RIGHT/RIGHT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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if(maxovl_tc)then
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T = 0.d0
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Snew = 0.d0
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@ -77,6 +121,16 @@ subroutine routine_save_rotated_mos
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else
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mo_l_coef_new = mo_l_coef_tmp
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endif
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call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp)
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print*,'LEFT/LEFT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'RIGHT/RIGHT OVERLAP '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp)
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call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
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print*,'LAST OVERLAP '
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@ -131,6 +185,13 @@ subroutine routine_save_rotated_mos
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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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TOUCH mo_l_coef mo_r_coef
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double precision, allocatable :: new_angles(:)
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allocate(new_angles(mo_num))
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new_angles(1:mo_num) = dabs(angle_left_right(1:mo_num))
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double precision :: max_angle
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max_angle = maxval(new_angles)
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good_angles = max_angle.lt.45.d0
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end
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subroutine build_s_matrix(m,n,C1,C2,overlap,smat)
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@ -175,3 +236,28 @@ subroutine orthog_functions(m,n,coef,overlap)
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write(*,'(100(F16.10,X))')stmp(:,j)
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enddo
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end
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subroutine print_angles_tc
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implicit none
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integer :: i,j
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double precision :: left,right
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print*,'product of norms, angle between vectors'
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do i = 1, mo_num
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left = overlap_mo_l(i,i)
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right = overlap_mo_r(i,i)
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! print*,Fock_matrix_tc_mo_tot(i,i),left*right,angle_left_right(i)
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print*,left*right,angle_left_right(i)
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enddo
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end
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subroutine print_energy_and_mos
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implicit none
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integer :: i
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print*,''
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print*,'TC energy = ', TC_HF_energy
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print*,'TC SCF energy gradient = ',grad_non_hermit
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print*,'Diag Fock elem, product of left/right norm, angle left/right '
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do i = 1, mo_num
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write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
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enddo
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end
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@ -19,7 +19,7 @@ program tc_scf
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!call orthonormalize_mos
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call routine_scf()
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call routine_save_rotated_mos
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call minimize_tc_orb_angles
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call print_energy_and_mos
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@ -126,6 +126,7 @@ subroutine routine_scf()
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print*,'***'
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e_delta = dabs( TC_HF_energy - e_save )
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print*, 'it, delta E = ', it, e_delta
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print*, 'it, gradient= ',grad_non_hermit_right
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e_save = TC_HF_energy
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mo_l_coef = fock_tc_leigvec_ao
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mo_r_coef = fock_tc_reigvec_ao
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@ -181,13 +182,3 @@ end subroutine routine_scf
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! ---
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subroutine print_energy_and_mos
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implicit none
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integer :: i
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print*,'Energy converged !'
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print*,'Final TC energy = ', TC_HF_energy
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print*,'Diag Fock elem, product of left/right norm, angle left/right '
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do i = 1, mo_num
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write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
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enddo
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end
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@ -1,187 +0,0 @@
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program print_angles
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implicit none
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my_grid_becke = .True.
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! my_n_pt_r_grid = 30
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! my_n_pt_a_grid = 50
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my_n_pt_r_grid = 10 ! small grid for quick debug
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my_n_pt_a_grid = 14 ! small grid for quick debug
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j,k,n_degen_list,m,n,n_degen,ilast,ifirst
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double precision, allocatable :: mo_r_coef_good(:,:),mo_l_coef_good(:,:)
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allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num))
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double precision, allocatable :: mo_r_coef_new(:,:)
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double precision :: norm
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mo_r_coef_good = mo_r_coef
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mo_l_coef_good = mo_l_coef
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allocate(mo_r_coef_new(ao_num, mo_num))
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mo_r_coef_new = mo_r_coef
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do i = 1, mo_num
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norm = 1.d0/dsqrt(overlap_mo_r(i,i))
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do j = 1, ao_num
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mo_r_coef_new(j,i) *= norm
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enddo
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enddo
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double precision, allocatable :: fock_diag(:),s_mat(:,:)
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integer, allocatable :: list_degen(:,:)
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allocate(list_degen(2,mo_num),s_mat(mo_num,mo_num),fock_diag(mo_num))
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do i = 1, mo_num
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fock_diag(i) = fock_matrix_mo(i,i)
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enddo
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! compute the overlap between the left and rescaled right
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call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat)
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call give_degen(fock_diag,mo_num,thr_degen_tc,list_degen,n_degen_list)
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print*,'fock_matrix_mo'
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do i = 1, mo_num
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print*,i,fock_diag(i),angle_left_right(i)
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enddo
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print*,'Overlap '
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do i = 1, mo_num
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write(*,'(I2,X,100(F8.4,X))')i,s_mat(:,i)
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enddo
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do i = 1, n_degen_list
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ifirst = list_degen(1,i)
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ilast = list_degen(2,i)
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n_degen = ilast - ifirst +1
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print*,'ifirst,n_degen = ',ifirst,n_degen
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double precision, allocatable :: stmp(:,:),T(:,:),Snew(:,:),smat2(:,:)
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double precision, allocatable :: mo_l_coef_tmp(:,:),mo_r_coef_tmp(:,:),mo_l_coef_new(:,:)
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allocate(stmp(n_degen,n_degen),smat2(n_degen,n_degen))
|
||||
allocate(mo_r_coef_tmp(ao_num,n_degen),mo_l_coef_tmp(ao_num,n_degen),mo_l_coef_new(ao_num,n_degen))
|
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allocate(T(n_degen,n_degen),Snew(n_degen,n_degen))
|
||||
do j = 1, n_degen
|
||||
mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,j+ifirst-1)
|
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,j+ifirst-1)
|
||||
enddo
|
||||
! Orthogonalization of right functions
|
||||
print*,'Orthogonalization of right functions'
|
||||
call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
|
||||
! Orthogonalization of left functions
|
||||
print*,'Orthogonalization of left functions'
|
||||
call orthog_functions(ao_num,n_degen,mo_r_coef_tmp,ao_overlap)
|
||||
print*,'Overlap lef-right '
|
||||
call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp)
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F8.4,X))')stmp(:,j)
|
||||
enddo
|
||||
T = 0.d0
|
||||
Snew = 0.d0
|
||||
call maxovl(n_degen, n_degen, stmp, T, Snew)
|
||||
print*,'overlap after'
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F16.10,X))')Snew(:,j)
|
||||
enddo
|
||||
! mo_l_coef_new = 0.D0
|
||||
! do j = 1, n_degen
|
||||
! do k = 1, n_degen
|
||||
! do m = 1, ao_num
|
||||
! mo_l_coef_new(m,j) += T(k,j) * mo_l_coef_tmp(m,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
|
||||
, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
|
||||
, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
|
||||
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
|
||||
print*,'Overlap test'
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp)
|
||||
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
|
||||
print*,'LAST OVERLAP '
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp)
|
||||
print*,'LEFT OVERLAP '
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
|
||||
print*,'RIGHT OVERLAP '
|
||||
do j = 1, n_degen
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
do j = 1, n_degen
|
||||
mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j)
|
||||
mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j)
|
||||
enddo
|
||||
deallocate(stmp,smat2)
|
||||
deallocate(mo_r_coef_tmp,mo_l_coef_tmp,mo_l_coef_new)
|
||||
deallocate(T,Snew)
|
||||
enddo
|
||||
|
||||
allocate(stmp(mo_num, mo_num))
|
||||
print*,'l coef'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))')mo_l_coef_good(:,i)
|
||||
enddo
|
||||
print*,'r coef'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))')mo_r_coef_good(:,i)
|
||||
enddo
|
||||
call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp)
|
||||
print*,'LEFT/RIGHT OVERLAP '
|
||||
do j = 1, mo_num
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp)
|
||||
print*,'LEFT/LEFT OVERLAP '
|
||||
do j = 1, mo_num
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp)
|
||||
print*,'RIGHT/RIGHT OVERLAP '
|
||||
do j = 1, mo_num
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef_good)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef_good)
|
||||
end
|
||||
|
||||
subroutine build_s_matrix(m,n,C1,C2,overlap,smat)
|
||||
implicit none
|
||||
integer, intent(in) :: m,n
|
||||
double precision, intent(in) :: C1(m,n),C2(m,n),overlap(m,m)
|
||||
double precision, intent(out):: smat(n,n)
|
||||
integer :: i,j,k,l
|
||||
smat = 0.D0
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
do k = 1, m
|
||||
do l = 1, m
|
||||
smat(i,j) += C1(k,i) * overlap(l,k) * C2(l,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine orthog_functions(m,n,coef,overlap)
|
||||
implicit none
|
||||
integer, intent(in) :: m,n
|
||||
double precision, intent(in) :: overlap(m,m)
|
||||
double precision, intent(inout) :: coef(m,n)
|
||||
double precision, allocatable :: stmp(:,:)
|
||||
integer :: j
|
||||
allocate(stmp(n,n))
|
||||
call build_s_matrix(m,n,coef,coef,overlap,stmp)
|
||||
print*,'overlap before'
|
||||
do j = 1, n
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
call impose_orthog_svd_overlap(m, n, coef,overlap)
|
||||
call build_s_matrix(m,n,coef,coef,overlap,stmp)
|
||||
do j = 1, n
|
||||
coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
|
||||
enddo
|
||||
print*,'overlap after'
|
||||
call build_s_matrix(m,n,coef,coef,overlap,stmp)
|
||||
do j = 1, n
|
||||
write(*,'(100(F16.10,X))')stmp(:,j)
|
||||
enddo
|
||||
end
|
Loading…
Reference in New Issue
Block a user