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19 lines
486 B
Fortran
19 lines
486 B
Fortran
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program rotate_mos
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implicit none
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integer :: iorb,jorb
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read(5,*)iorb,jorb
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double precision, allocatable :: mo_coef_tmp(:,:)
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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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integer :: i,j
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double precision :: dsqrt2_inv
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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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end
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