86 lines
2.0 KiB
Fortran
86 lines
2.0 KiB
Fortran
! Apply MO rotation
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! Subroutine to apply the rotation matrix to the coefficients of the
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! MOs.
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! New MOs = Old MOs . Rotation matrix
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! *Compute the new MOs with the previous MOs and a rotation matrix*
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! Provided:
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! | mo_num | integer | number of MOs |
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! | ao_num | integer | number of AOs |
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! | mo_coef(ao_num,mo_num) | double precision | coefficients of the MOs |
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! Intent in:
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! | R(mo_num,mo_num) | double precision | rotation matrix |
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! Intent out:
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! | prev_mos(ao_num,mo_num) | double precision | MOs before the rotation |
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! Internal:
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! | new_mos(ao_num,mo_num) | double precision | MOs after the rotation |
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! | i,j | integer | indexes |
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subroutine apply_mo_rotation(R,prev_mos)
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include 'pi.h'
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!BEGIN_DOC
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! Compute the new MOs knowing the rotation matrix
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!END_DOC
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implicit none
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! Variables
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! in
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double precision, intent(in) :: R(mo_num,mo_num)
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! out
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double precision, intent(out) :: prev_mos(ao_num,mo_num)
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! internal
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double precision, allocatable :: new_mos(:,:)
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integer :: i,j
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double precision :: t1,t2,t3
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print*,''
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print*,'---apply_mo_rotation---'
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call wall_time(t1)
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! Allocation
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allocate(new_mos(ao_num,mo_num))
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! Calculation
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! Product of old MOs (mo_coef) by Rotation matrix (R)
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call dgemm('N','N',ao_num,mo_num,mo_num,1d0,mo_coef,size(mo_coef,1),R,size(R,1),0d0,new_mos,size(new_mos,1))
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prev_mos = mo_coef
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mo_coef = new_mos
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if (debug) then
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print*,'New mo_coef : '
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do i = 1, mo_num
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write(*,'(100(F10.5))') mo_coef(i,:)
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enddo
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endif
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! Save the new MOs and change the label
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mo_label = 'MCSCF'
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!call save_mos
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call ezfio_set_determinants_mo_label(mo_label)
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!print*,'Done, MOs saved'
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! Deallocation, end
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deallocate(new_mos)
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call wall_time(t2)
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t3 = t2 - t1
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print*,'Time in apply mo rotation:', t3
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print*,'---End apply_mo_rotation---'
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end subroutine
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