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saving olympe2 modif
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@ -56,10 +56,10 @@
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print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
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print*,'And bi orthogonality is off by an average of ',accu_nd
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print*,'****************'
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print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
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do i = 1, mo_num
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write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
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enddo
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!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
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!do i = 1, mo_num
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! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
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!enddo
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endif
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print*,'Average trace of overlap_bi_ortho (should be 1.)'
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print*,'accu_d = ',accu_d
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@ -2144,6 +2144,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
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enddo
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!print*,' accu_nd after = ', accu_nd
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if(accu_nd .gt. 1d-12) then
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print*, ' accu_nd =', accu_nd
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print*, ' your strategy for degenerates orbitals failed !'
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print*, m, 'deg on', i
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stop
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@ -20,7 +20,7 @@ program minimize_tc_angles
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! TODO
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! check if rotations of orbitals affect the TC energy
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! and refuse the step
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call minimize_tc_orb_angles
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call minimize_tc_orb_angles()
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end
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@ -40,9 +40,6 @@ subroutine LTxSxR(n, m, L, S, R, C)
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end subroutine LTxR
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! ---
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! ---
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subroutine minimize_tc_orb_angles()
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@ -103,7 +100,10 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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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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E_thr = 1d-04
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PROVIDE TC_HF_energy
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PROVIDE mo_r_coef mo_l_coef
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E_thr = 1d-07
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E_old = TC_HF_energy
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allocate(mo_l_coef_old(ao_num,mo_num), mo_r_coef_old(ao_num,mo_num))
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mo_r_coef_old = mo_r_coef
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@ -111,7 +111,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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good_angles = .False.
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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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allocate(mo_l_coef_good(ao_num,mo_num), mo_r_coef_good(ao_num,mo_num))
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print *, ' ***************************************'
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print *, ' ***************************************'
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@ -123,7 +123,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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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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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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@ -141,10 +141,11 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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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_deg,list_degen,n_degen_list)
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if(n_core_orb.ne.0)then
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call give_degen_full_listcore(fock_diag, mo_num, list_core, n_core_orb, thr_deg, list_degen, n_degen_list)
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call give_degen_full_listcore(fock_diag, mo_num, list_core, n_core_orb, thr_deg, list_degen, n_degen_list)
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else
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call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
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call give_degen_full_list(fock_diag, mo_num, thr_deg, list_degen, n_degen_list)
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endif
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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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@ -156,50 +157,52 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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! n_degen = ilast - ifirst +1
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n_degen = list_degen(i,0)
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if(n_degen .ge. 1000)n_degen = 1 ! convention for core orbitals
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if(n_degen .ge. 1000) n_degen = 1 ! convention for core orbitals
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if(n_degen .eq. 1) cycle
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print*, ' working on orbital', i
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print*, ' multiplicity =', n_degen
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allocate(stmp(n_degen,n_degen), smat2(n_degen,n_degen))
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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))
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print*,'Right orbitals before'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))') mo_r_coef_new(1:ao_num,list_degen(i,j))
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enddo
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do j = 1, n_degen
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write(*,'(1000(F16.10,X))') mo_r_coef_new(1:ao_num,list_degen(i,j))
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enddo
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print*,'Left orbitals before'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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do j = 1, n_degen
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write(*,'(1000(F16.10,X))') mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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if(angle_left_right(list_degen(i,1)).gt.80.d0.and.n_degen==2)then
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integer :: i_list, j_list
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i_list = list_degen(i,1)
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j_list = list_degen(i,2)
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print*,'Huge angle !!! == ',angle_left_right(list_degen(i,1)),angle_left_right(list_degen(i,2))
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print*,'i_list = ',i_list
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print*,'i_list = ',j_list
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print*,'Swapping left/right orbitals'
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call print_strong_overlap(i_list, j_list)
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mo_r_coef_tmp(1:ao_num,1) = mo_r_coef_new(1:ao_num,i_list)
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mo_r_coef_tmp(1:ao_num,2) = mo_l_coef(1:ao_num,i_list)
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mo_l_coef_tmp(1:ao_num,1) = mo_l_coef(1:ao_num,j_list)
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mo_l_coef_tmp(1:ao_num,2) = mo_r_coef_new(1:ao_num,j_list)
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integer :: i_list, j_list
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i_list = list_degen(i,1)
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j_list = list_degen(i,2)
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print*,'Huge angle !!! == ',angle_left_right(list_degen(i,1)),angle_left_right(list_degen(i,2))
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print*,'i_list = ',i_list
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print*,'i_list = ',j_list
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print*,'Swapping left/right orbitals'
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call print_strong_overlap(i_list, j_list)
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mo_r_coef_tmp(1:ao_num,1) = mo_r_coef_new(1:ao_num,i_list)
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mo_r_coef_tmp(1:ao_num,2) = mo_l_coef(1:ao_num,i_list)
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mo_l_coef_tmp(1:ao_num,1) = mo_l_coef(1:ao_num,j_list)
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mo_l_coef_tmp(1:ao_num,2) = mo_r_coef_new(1:ao_num,j_list)
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else
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do j = 1, n_degen
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print*,'i_list = ',list_degen(i,j)
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mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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do j = 1, n_degen
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print*,'i_list = ',list_degen(i,j)
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mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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endif
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print*,'Right orbitals '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_r_coef_tmp(1:ao_num,j)
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enddo
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do j = 1, n_degen
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write(*,'(1000(F16.10,X))') mo_r_coef_tmp(1:ao_num,j)
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enddo
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print*,'Left orbitals '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_l_coef_tmp(1:ao_num,j)
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enddo
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do j = 1, n_degen
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write(*,'(100(F16.10,X))') mo_l_coef_tmp(1:ao_num,j)
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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 *, ' ------------------------------------'
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@ -5,7 +5,8 @@ program print_detweights
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read_wf = .True.
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touch read_wf
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call main()
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call print_exc()
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!call main()
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end
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@ -41,6 +42,7 @@ subroutine main()
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do i = 1, N_det
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deg_sorted(i) = deg(ii(i))
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print *, deg_sorted(i), c(i)
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enddo
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print *, ' saving psi'
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@ -63,4 +65,33 @@ subroutine main()
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end
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! ---
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subroutine print_exc()
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implicit none
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integer :: i
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integer, allocatable :: deg(:)
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PROVIDE N_int
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PROVIDE N_det
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PROVIDE psi_det
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allocate(deg(N_det))
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do i = 1, N_det
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call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i), deg(i), N_int)
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enddo
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open(unit=10, file="exc.dat", action="write")
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write(10,*) N_det
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write(10,*) deg
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close(10)
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deallocate(deg)
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end
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@ -191,7 +191,7 @@ subroutine give_degen_full_list(A, n, thr, list_degen, n_degen_list)
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list_degen(n_degen_list,1) = i
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icount = 1
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do j = i+1, n
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if(dabs(A(i)-A(j)).lt.thr.and.is_ok(j)) then
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if(dabs(A(i)-A(j)).lt.thr .and. is_ok(j)) then
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is_ok(j) = .False.
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icount += 1
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list_degen(n_degen_list,icount) = j
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