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added the possibility to do maxovl in TC SCF
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@ -130,3 +130,9 @@ type: Threshold
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doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[maxovl_tc]
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type: logical
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doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
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interface: ezfio,provider,ocaml
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default: False
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@ -58,29 +58,25 @@ subroutine routine_save_rotated_mos
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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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T = 0.d0
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Snew = 0.d0
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call maxovl(n_degen, n_degen, stmp, T, Snew)
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print*,'overlap after'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')Snew(:,j)
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enddo
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! mo_l_coef_new = 0.D0
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! do j = 1, n_degen
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! do k = 1, n_degen
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! do m = 1, ao_num
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! mo_l_coef_new(m,j) += T(k,j) * mo_l_coef_tmp(m,k)
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! enddo
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! enddo
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! enddo
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call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
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, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
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, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
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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*,'Overlap test'
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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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call maxovl(n_degen, n_degen, stmp, T, Snew)
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print*,'overlap after'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')Snew(:,j)
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enddo
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call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
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, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
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, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
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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*,'Overlap test'
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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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else
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mo_l_coef_new = mo_l_coef_tmp
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endif
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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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