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https://github.com/LCPQ/quantum_package
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76 lines
2.0 KiB
Fortran
76 lines
2.0 KiB
Fortran
program localize_mos
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implicit none
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integer :: rank, i,j,k
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double precision, allocatable :: W(:,:)
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double precision :: f, f_incr
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allocate (W(ao_num,ao_num))
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W = 0.d0
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do k=1,elec_beta_num
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do j=1,ao_num
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do i=1,ao_num
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W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
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enddo
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enddo
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enddo
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! call svd_mo(ao_num,elec_beta_num,W, size(W,1), &
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! mo_coef(1,1),size(mo_coef,1))
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call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), &
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mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
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print *, rank
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if (elec_alpha_num>elec_alpha_num) then
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W = 0.d0
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do k=elec_beta_num+1,elec_alpha_num
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do j=1,ao_num
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do i=1,ao_num
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W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
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enddo
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enddo
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enddo
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! call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
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! mo_coef(1,1),size(mo_coef,1))
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call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
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mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank)
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print *, rank
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endif
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W = 0.d0
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do k=elec_alpha_num+1,mo_tot_num
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do j=1,ao_num
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do i=1,ao_num
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W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
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enddo
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enddo
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enddo
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! call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
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! mo_coef(1,1),size(mo_coef,1))
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call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
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mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank)
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print *, rank
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mo_label = "Localized"
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TOUCH mo_coef
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W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
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integer :: iorder(mo_tot_num)
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double precision :: s(mo_tot_num), swap(ao_num)
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do k=1,mo_tot_num
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iorder(k) = k
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s(k) = Fock_matrix_diag_mo(k)
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enddo
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call dsort(s(1),iorder(1),elec_beta_num)
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call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num)
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call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num)
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do k=1,mo_tot_num
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mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k))
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print *, k, s(k)
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enddo
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call save_mos
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end
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