mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
173 lines
4.7 KiB
Fortran
173 lines
4.7 KiB
Fortran
BEGIN_PROVIDER [ integer, ao_num_align ]
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implicit none
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BEGIN_DOC
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! Number of atomic orbitals align
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END_DOC
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integer :: align_double
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ao_num_align = align_double(ao_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_prim_num_max ]
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&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
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implicit none
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ao_prim_num_max = 0
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PROVIDE ezfio_filename
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call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
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integer :: align_double
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ao_prim_num_max_align = align_double(ao_prim_num_max)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Coefficients including the AO normalization
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END_DOC
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double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
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C_A(3) = 0.d0
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ao_coef_normalized = 0.d0
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do i=1,ao_num
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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do j=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
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enddo
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! Normalization of the contracted basis functions
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norm = 0.d0
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do j=1,ao_prim_num(i)
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do k=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
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enddo
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enddo
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ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Sorted primitives to accelerate 4 index MO transformation
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END_DOC
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integer :: iorder(ao_prim_num_max)
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double precision :: d(ao_prim_num_max,2)
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integer :: i,j
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do i=1,ao_num
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do j=1,ao_prim_num(i)
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iorder(j) = j
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d(j,1) = ao_expo(i,j)
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d(j,2) = ao_coef_normalized(i,j)
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enddo
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call dsort(d(1,1),iorder,ao_prim_num(i))
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call dset_order(d(1,2),iorder,ao_prim_num(i))
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do j=1,ao_prim_num(i)
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ao_expo_ordered(i,j) = d(j,1)
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ao_coef_normalized_ordered(i,j) = d(j,2)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Transposed ao_coef_normalized_ordered
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END_DOC
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integer :: i,j
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do j=1, ao_num
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do i=1, ao_prim_num_max
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ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Transposed ao_expo_ordered
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END_DOC
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integer :: i,j
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do j=1, ao_num
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do i=1, ao_prim_num_max
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ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
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&BEGIN_PROVIDER [ integer, ao_l_max ]
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implicit none
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BEGIN_DOC
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! ao_l = l value of the AO: a+b+c in x^a y^b z^c
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
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enddo
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ao_l_max = maxval(ao_l)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
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implicit none
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BEGIN_DOC
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! Number of primitives per atomic orbital aligned
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END_DOC
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integer :: align_double
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ao_prim_num_max_align = align_double(ao_prim_num_max)
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END_PROVIDER
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integer function ao_power_index(nx,ny,nz)
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implicit none
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integer, intent(in) :: nx, ny, nz
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BEGIN_DOC
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! Unique index given to a triplet of powers:
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!
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! 1/2 (l-n_x)*(l-n_x+1) + n_z + 1
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END_DOC
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integer :: l
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l = nx + ny + nz
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ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
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end
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BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
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&BEGIN_PROVIDER [ integer, ao_l_max ]
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&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
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implicit none
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BEGIN_DOC
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! ao_l = l value of the AO: a+b+c in x^a y^b z^c
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
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ao_l_char(i) = l_to_charater(ao_l(i))
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enddo
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ao_l_max = maxval(ao_l)
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END_PROVIDER
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BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
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BEGIN_DOC
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! character corresponding to the "L" value of an AO orbital
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END_DOC
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implicit none
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l_to_charater(0)='S'
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l_to_charater(1)='P'
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l_to_charater(2)='D'
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l_to_charater(3)='F'
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l_to_charater(4)='G'
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END_PROVIDER
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