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cleaner ao ortho canonical for kpts
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parent
70cfbbd631
commit
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@ -1,19 +1,69 @@
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!todo: add kpts
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!todo: add kpts
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BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num_per_kpt ]
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_kpts, (ao_num_per_kpt,ao_num_per_kpt)]
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&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num_per_kpt ]
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implicit none
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implicit none
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ao_cart_to_sphe_num_per_kpt = ao_cart_to_sphe_num / kpt_num
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BEGIN_DOC
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END_PROVIDER
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! Coefficients to go from cartesian to spherical coordinates in the current
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! basis set
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END_DOC
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integer :: i
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integer, external :: ao_power_index
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integer :: ibegin,j,k
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integer :: prev
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prev = 0
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ao_cart_to_sphe_coefi_kpts(:,:) = (0.d0,0.d0)
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! Assume order provided by ao_power_index
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i = 1
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ao_cart_to_sphe_num_per_kpt = 0
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do while (i <= ao_num_per_kpt)
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select case ( ao_l(i) )
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case (0)
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ao_cart_to_sphe_num_per_kpt += 1
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ao_cart_to_sphe_coef_kpts(i,ao_cart_to_sphe_num_per_kpt) = (1.d0,0.d0)
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i += 1
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BEGIN_TEMPLATE
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case ($SHELL)
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if (ao_power(i,1) == $SHELL) then
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do k=1,size(cart_to_sphe_$SHELL,2)
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do j=1,size(cart_to_sphe_$SHELL,1)
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ao_cart_to_sphe_coef_kpts(i+j-1,ao_cart_to_sphe_num_per_kpt+k) = dcmplx(cart_to_sphe_$SHELL(j,k),0.d0)
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enddo
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enddo
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i += size(cart_to_sphe_$SHELL,1)
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ao_cart_to_sphe_num_per_kpt += size(cart_to_sphe_$SHELL,2)
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endif
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SUBST [ SHELL ]
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1;;
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2;;
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3;;
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4;;
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5;;
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6;;
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7;;
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8;;
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9;;
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END_TEMPLATE
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case default
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stop 'Error in ao_cart_to_sphe_kpts : angular momentum too high'
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end select
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enddo
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_kpts, (ao_num_per_kpt,ao_cart_to_sphe_num_per_kpt) ]
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implicit none
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BEGIN_DOC
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! complex version of ao_cart_to_sphe_coef for one k-point
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END_DOC
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call zlacp2('A',ao_num_per_kpt,ao_cart_to_sphe_num_per_kpt, &
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ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
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ao_cart_to_sphe_coef_kpts,size(ao_cart_to_sphe_coef_kpts,1))
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END_PROVIDER
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END_PROVIDER
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!BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num_per_kpt ]
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! implicit none
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! ao_cart_to_sphe_num_per_kpt = ao_cart_to_sphe_num / kpt_num
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_kpts, (ao_num_per_kpt,ao_cart_to_sphe_num_per_kpt) ]
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! implicit none
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! BEGIN_DOC
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! ! complex version of ao_cart_to_sphe_coef for one k-point
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! END_DOC
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! call zlacp2('A',ao_num_per_kpt,ao_cart_to_sphe_num_per_kpt, &
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! ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
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! ao_cart_to_sphe_coef_kpts,size(ao_cart_to_sphe_coef_kpts,1))
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!END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_overlap_kpts, (ao_cart_to_sphe_num_per_kpt,ao_cart_to_sphe_num_per_kpt,kpt_num) ]
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BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_overlap_kpts, (ao_cart_to_sphe_num_per_kpt,ao_cart_to_sphe_num_per_kpt,kpt_num) ]
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implicit none
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implicit none
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