2019-01-25 11:39:31 +01:00
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subroutine orthonormalize_mos
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implicit none
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2020-11-11 01:12:52 +01:00
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integer :: m,p,s,i
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2019-01-25 11:39:31 +01:00
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m = size(mo_coef,1)
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p = size(mo_overlap,1)
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2020-11-11 01:12:52 +01:00
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do i=1,4
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call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
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call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
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enddo
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2020-11-11 15:51:19 +01:00
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call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
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2020-11-11 01:12:52 +01:00
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SOFT_TOUCH mo_coef
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2019-01-25 11:39:31 +01:00
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end
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