mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
211 lines
6.3 KiB
Fortran
211 lines
6.3 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, ao_coef_norm_ord_transp_cosgtos, (ao_prim_num_max, ao_num) ]
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implicit none
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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_norm_ord_transp_cosgtos(i,j) = ao_coef_norm_ord_cosgtos(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ complex*16, ao_expo_ord_transp_cosgtos, (ao_prim_num_max, ao_num) ]
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implicit none
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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_ord_transp_cosgtos(i,j) = ao_expo_ord_cosgtos(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, ao_coef_norm_cosgtos, (ao_num, ao_prim_num_max) ]
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implicit none
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integer :: i, j, powA(3), nz
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double precision :: norm
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complex*16 :: overlap_x, overlap_y, overlap_z, C_A(3)
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complex*16 :: integ1, integ2, expo
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nz = 100
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C_A(1) = (0.d0, 0.d0)
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C_A(2) = (0.d0, 0.d0)
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C_A(3) = (0.d0, 0.d0)
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ao_coef_norm_cosgtos = 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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! Normalization of the primitives
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if(primitives_normalized) then
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do j = 1, ao_prim_num(i)
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expo = ao_expo(i,j) + (0.d0, 1.d0) * ao_expoim_cosgtos(i,j)
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call overlap_cgaussian_xyz(C_A, C_A, expo, expo, powA, powA, overlap_x, overlap_y, overlap_z, integ1, nz)
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call overlap_cgaussian_xyz(C_A, C_A, conjg(expo), expo, powA, powA, overlap_x, overlap_y, overlap_z, integ2, nz)
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norm = 2.d0 * real( integ1 + integ2 )
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ao_coef_norm_cosgtos(i,j) = ao_coef(i,j) / dsqrt(norm)
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enddo
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else
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do j = 1, ao_prim_num(i)
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ao_coef_norm_cosgtos(i,j) = ao_coef(i,j)
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enddo
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endif
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, ao_coef_norm_ord_cosgtos, (ao_num, ao_prim_num_max) ]
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&BEGIN_PROVIDER [ complex*16 , ao_expo_ord_cosgtos, (ao_num, ao_prim_num_max) ]
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implicit none
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integer :: i, j
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integer :: iorder(ao_prim_num_max)
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double precision :: d(ao_prim_num_max,3)
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d = 0.d0
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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_norm_cosgtos(i,j)
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d(j,3) = ao_expoim_cosgtos(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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call dset_order(d(1,3), iorder, ao_prim_num(i))
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do j = 1, ao_prim_num(i)
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ao_expo_ord_cosgtos (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3)
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ao_coef_norm_ord_cosgtos(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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! ---
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BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_x, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_y, (ao_num, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_z, (ao_num, ao_num) ]
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implicit none
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integer :: i, j, n, l, dim1, power_A(3), power_B(3)
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double precision :: c, overlap, overlap_x, overlap_y, overlap_z
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complex*16 :: alpha, beta, A_center(3), B_center(3)
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complex*16 :: overlap1, overlap_x1, overlap_y1, overlap_z1
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complex*16 :: overlap2, overlap_x2, overlap_y2, overlap_z2
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ao_overlap_cosgtos = 0.d0
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ao_overlap_cosgtos_x = 0.d0
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ao_overlap_cosgtos_y = 0.d0
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ao_overlap_cosgtos_z = 0.d0
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dim1 = 100
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!$OMP PARALLEL DO SCHEDULE(GUIDED) &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE( A_center, B_center, power_A, power_B, alpha, beta, i, j, n, l, c &
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!$OMP , overlap_x , overlap_y , overlap_z , overlap &
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!$OMP , overlap_x1, overlap_y1, overlap_z1, overlap1 &
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!$OMP , overlap_x2, overlap_y2, overlap_z2, overlap2 ) &
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!$OMP SHARED( nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1 &
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!$OMP , ao_overlap_cosgtos_x, ao_overlap_cosgtos_y, ao_overlap_cosgtos_z, ao_overlap_cosgtos &
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!$OMP , ao_coef_norm_ord_transp_cosgtos, ao_expo_ord_transp_cosgtos )
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do j = 1, ao_num
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A_center(1) = nucl_coord(ao_nucl(j),1) * (1.d0, 0.d0)
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A_center(2) = nucl_coord(ao_nucl(j),2) * (1.d0, 0.d0)
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A_center(3) = nucl_coord(ao_nucl(j),3) * (1.d0, 0.d0)
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power_A(1) = ao_power(j,1)
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power_A(2) = ao_power(j,2)
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power_A(3) = ao_power(j,3)
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do i = 1, ao_num
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B_center(1) = nucl_coord(ao_nucl(i),1) * (1.d0, 0.d0)
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B_center(2) = nucl_coord(ao_nucl(i),2) * (1.d0, 0.d0)
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B_center(3) = nucl_coord(ao_nucl(i),3) * (1.d0, 0.d0)
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power_B(1) = ao_power(i,1)
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power_B(2) = ao_power(i,2)
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power_B(3) = ao_power(i,3)
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do n = 1, ao_prim_num(j)
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alpha = ao_expo_ord_transp_cosgtos(n,j)
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do l = 1, ao_prim_num(i)
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c = ao_coef_norm_ord_transp_cosgtos(n,j) * ao_coef_norm_ord_transp_cosgtos(l,i)
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beta = ao_expo_ord_transp_cosgtos(l,i)
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call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B &
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, overlap_x1, overlap_y1, overlap_z1, overlap1, dim1 )
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call overlap_cgaussian_xyz( A_center, B_center, conjg(alpha), beta, power_A, power_B &
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, overlap_x2, overlap_y2, overlap_z2, overlap2, dim1 )
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overlap_x = 2.d0 * real( overlap_x1 + overlap_x2 )
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overlap_y = 2.d0 * real( overlap_y1 + overlap_y2 )
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overlap_z = 2.d0 * real( overlap_z1 + overlap_z2 )
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overlap = 2.d0 * real( overlap1 + overlap2 )
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ao_overlap_cosgtos(i,j) = ao_overlap_cosgtos(i,j) + c * overlap
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if( isnan(ao_overlap_cosgtos(i,j)) ) then
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print*,'i, j', i, j
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print*,'l, n', l, n
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print*,'c, overlap', c, overlap
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print*, overlap_x, overlap_y, overlap_z
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stop
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endif
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ao_overlap_cosgtos_x(i,j) = ao_overlap_cosgtos_x(i,j) + c * overlap_x
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ao_overlap_cosgtos_y(i,j) = ao_overlap_cosgtos_y(i,j) + c * overlap_y
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ao_overlap_cosgtos_z(i,j) = ao_overlap_cosgtos_z(i,j) + c * overlap_z
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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