2019-05-09 23:58:36 +02:00
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program rotate_mos
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2019-06-15 00:28:29 +02:00
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implicit none
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BEGIN_DOC
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! Rotates molecular orbitals i and j by combining them as
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! $1/\sqrt{2} ( \phi_i + \phi_j )$ and
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! $1/\sqrt{2} ( \phi_i - \phi_j )$.
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END_DOC
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integer :: iorb,jorb
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integer :: i,j
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double precision :: dsqrt2_inv
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double precision, allocatable :: mo_coef_tmp(:,:)
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2019-05-09 23:58:36 +02:00
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2019-06-15 00:28:29 +02:00
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read(5,*)iorb,jorb
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allocate(mo_coef_tmp(ao_num,mo_num))
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mo_coef_tmp = mo_coef
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dsqrt2_inv = 1.d0/dsqrt(2.d0)
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do i = 1, ao_num
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mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
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mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
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enddo
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touch mo_coef
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call save_mos
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2019-05-09 23:58:36 +02:00
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end
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