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print angles for tc-scf
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@ -106,11 +106,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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elseif(j1b_type .ge. 100) then
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! PROVIDE int2_grad1_u12_ao_num
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! int2_grad1_u12_ao = int2_grad1_u12_ao_num
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PROVIDE int2_grad1_u12_ao_num
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int2_grad1_u12_ao = int2_grad1_u12_ao_num
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PROVIDE int2_grad1_u12_ao_num_1shot
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int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
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!PROVIDE int2_grad1_u12_ao_num_1shot
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!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
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else
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@ -225,11 +225,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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elseif(j1b_type .ge. 100) then
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! PROVIDE int2_grad1_u12_square_ao_num
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! int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
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PROVIDE int2_grad1_u12_square_ao_num
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int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
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PROVIDE int2_grad1_u12_square_ao_num_1shot
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int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
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!PROVIDE int2_grad1_u12_square_ao_num_1shot
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!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
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else
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@ -306,11 +306,11 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
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print *, ' '
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print *, ' eigenvalues'
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!print *, ' '
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!print *, ' eigenvalues'
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i = 1
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do while(i .le. n)
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write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
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!write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
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if(.false.)then
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if(WI(i).ne.0.d0)then
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print*,'*****************'
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@ -401,7 +401,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
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!thr = 100d0
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thr = Im_thresh_tcscf
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do i = 1, n
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print*, 'Re(i) + Im(i)', WR(i), WI(i)
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!print*, 'Re(i) + Im(i)', WR(i), WI(i)
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if(dabs(WI(i)) .lt. thr) then
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n_good += 1
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else
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@ -7,6 +7,8 @@ program tc_scf
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END_DOC
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implicit none
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integer :: i
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logical :: good_angles
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write(json_unit,json_array_open_fmt) 'tc-scf'
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@ -69,7 +71,16 @@ program tc_scf
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stop
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endif
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call minimize_tc_orb_angles()
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PROVIDE Fock_matrix_tc_diag_mo_tot
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print*, ' Eigenvalues:'
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do i = 1, mo_num
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print*, i, Fock_matrix_tc_diag_mo_tot(i)
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enddo
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! TODO
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! rotate angles in separate code only if necessary
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!call minimize_tc_orb_angles()
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call print_energy_and_mos(good_angles)
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endif
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