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42 lines
1.2 KiB
Fortran
42 lines
1.2 KiB
Fortran
subroutine orthonormalize_mos
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implicit none
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integer :: m,p,s,k
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if (is_complex) then
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do k=1,kpt_num
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m = size(mo_coef_kpts,1)
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p = size(mo_overlap_kpts,1)
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call ortho_lowdin_complex(mo_overlap_kpts(1,1,k),p,mo_num_per_kpt,mo_coef_kpts(1,1,k),m,ao_num_per_kpt,lin_dep_cutoff)
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enddo
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mo_label = 'Orthonormalized'
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SOFT_TOUCH mo_coef_kpts mo_label
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else
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m = size(mo_coef,1)
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p = size(mo_overlap,1)
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call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
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mo_label = 'Orthonormalized'
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SOFT_TOUCH mo_coef mo_label
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endif
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end
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subroutine orthonormalize_mos_k_real
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implicit none
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integer :: m,p,s,k
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double precision, allocatable :: mo_coef_tmp(:,:)
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allocate(mo_coef_tmp(ao_num_per_kpt,mo_num_per_kpt))
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do k=1,kpt_num
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m = size(mo_coef_kpts,1)
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p = size(mo_overlap_kpts,1)
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mo_coef_tmp = dble(mo_coef_kpts(:,:,k))
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call ortho_lowdin(mo_overlap_kpts_real(1,1,k),p,mo_num_per_kpt,mo_coef_tmp,m,ao_num_per_kpt,lin_dep_cutoff)
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call zlacp2('X',ao_num_per_kpt,mo_num_per_kpt,mo_coef_tmp,size(mo_coef_tmp,1), &
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mo_coef_kpts(1,1,k),size(mo_coef_kpts,1))
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enddo
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deallocate(mo_coef_tmp)
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mo_label = 'Orthonormalized'
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SOFT_TOUCH mo_coef_kpts mo_label
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end
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