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76 lines
1.4 KiB
Fortran
76 lines
1.4 KiB
Fortran
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! ---
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program combine_lr_tcscf
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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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 comb_orbitals()
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end
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! ---
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subroutine comb_orbitals()
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implicit none
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integer :: i, m, n, nn, mm
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double precision :: accu_d, accu_nd
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double precision, allocatable :: R(:,:), L(:,:), Rnew(:,:), tmp(:,:), S(:,:)
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n = ao_num
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m = mo_num
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nn = elec_alpha_num
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mm = m - nn
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allocate(L(n,m), R(n,m), Rnew(n,m), S(m,m))
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L = mo_l_coef
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R = mo_r_coef
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call check_weighted_biorthog(n, m, ao_overlap, L, R, accu_d, accu_nd, S, .true.)
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allocate(tmp(n,nn))
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do i = 1, nn
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tmp(1:n,i) = R(1:n,i)
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enddo
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call impose_weighted_orthog_svd(n, nn, ao_overlap, tmp)
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do i = 1, nn
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Rnew(1:n,i) = tmp(1:n,i)
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enddo
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deallocate(tmp)
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allocate(tmp(n,mm))
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do i = 1, mm
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tmp(1:n,i) = L(1:n,i+nn)
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enddo
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call impose_weighted_orthog_svd(n, mm, ao_overlap, tmp)
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do i = 1, mm
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Rnew(1:n,i+nn) = tmp(1:n,i)
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enddo
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deallocate(tmp)
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call check_weighted_biorthog(n, m, ao_overlap, Rnew, Rnew, accu_d, accu_nd, S, .true.)
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mo_r_coef = Rnew
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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deallocate(L, R, Rnew, S)
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end subroutine comb_orbitals
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! ---
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