132 lines
4.0 KiB
Fortran
132 lines
4.0 KiB
Fortran
BEGIN_PROVIDER [ double precision, sym_box, (3,2) ]
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implicit none
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BEGIN_DOC
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! Opposite points of the box containing the molecule
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END_DOC
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integer :: i,xyz
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sym_box(:,:) = 0.d0
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do xyz=1,3
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do i=1,nucl_num
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sym_box(xyz,1) = min(sym_box(xyz,1), nucl_coord_sym(i,xyz))
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sym_box(xyz,2) = max(sym_box(xyz,2), nucl_coord_sym(i,xyz))
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enddo
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enddo
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sym_box(:,1) = sym_box(:,1) - 2.d0
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sym_box(:,2) = sym_box(:,2) + 2.d0
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END_PROVIDER
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subroutine generate_sym_coord(n_sym_points,result)
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implicit none
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integer, intent(in) :: n_sym_points
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double precision, intent(out) :: result(3,n_sym_points)
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BEGIN_DOC
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! xyz coordinates of points to check the symmetry, drawn uniformly in the molecular box.
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END_DOC
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integer :: i, iop
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double precision, external :: halton_ranf
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do i=1,n_sym_points,n_irrep
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result(1,i) = sym_box(1,1) + halton_ranf(1) * (sym_box(1,2)-sym_box(1,1))
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result(2,i) = sym_box(1,1) + halton_ranf(2) * (sym_box(2,2)-sym_box(2,1))
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result(3,i) = sym_box(1,1) + halton_ranf(3) * (sym_box(3,2)-sym_box(3,1))
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do iop=2,n_irrep
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if (iop-1+i > n_sym_points) exit
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call dgemm('N','N',3,1,3,1.d0,sym_transformation_matrices(1,1,iop), &
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size(sym_transformation_matrices,1),&
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result(1,i),size(result,1),0.d0,result(1,i+iop-1),size(result,1))
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enddo
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enddo
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end
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subroutine compute_sym_ao_values(sym_points, n_sym_points, result)
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implicit none
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BEGIN_DOC
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! Values of the AO symmetry functions
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END_DOC
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integer, intent(in) :: n_sym_points
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double precision, intent(in) :: sym_points(3,n_sym_points)
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double precision, intent(out) :: result(n_sym_points, ao_num)
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integer :: i, j
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double precision :: point(3)
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double precision :: x, y, z
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double precision :: x2, y2, z2
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integer :: k
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result (:,:) = 0.d0
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do j=1,ao_num
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do i=1,n_sym_points
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call point_to_input_orientation(sym_points(:,i), point)
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x = point(1) - nucl_coord_transp(1,ao_nucl(j))
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y = point(2) - nucl_coord_transp(2,ao_nucl(j))
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z = point(3) - nucl_coord_transp(3,ao_nucl(j))
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x2 = x*x + y*y + z*z
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result(i,j) = 0.d0
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do k=1,ao_prim_num(j)
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result(i,j) += ao_coef_normalized_ordered_transp(k,j)*exp(-ao_expo_ordered_transp(k,j)*x2)
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enddo
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x = x**ao_power(j,1)
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y = y**ao_power(j,2)
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z = z**ao_power(j,3)
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result(i,j) = x*y*z*result(i,j)
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enddo
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enddo
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end
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subroutine compute_sym_mo_values(sym_points, n_sym_points, result)
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implicit none
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BEGIN_DOC
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! Values of the MO symmetry functions
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END_DOC
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integer, intent(in) :: n_sym_points
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double precision, intent(in) :: sym_points(3,n_sym_points)
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double precision, intent(out) :: result(n_sym_points, mo_num)
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(n_sym_points,ao_num))
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call compute_sym_ao_values(sym_points,n_sym_points,tmp)
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call dgemm('N','N',n_sym_points,mo_num,ao_num, &
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1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), &
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0.d0, result,size(result,1))
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deallocate(tmp)
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end
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subroutine compute_sym_det_values(sym_points, n_sym_points, result)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Values of the determinant symmetry functions
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END_DOC
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integer, intent(in) :: n_sym_points
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double precision, intent(in) :: sym_points(3,n_sym_points)
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double precision, intent(out) :: result(n_sym_points, N_det)
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integer :: list(N_int*bit_kind_size,2)
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integer :: n_elements(2)
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integer :: i, j, imo
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(n_sym_points,mo_num))
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call compute_sym_mo_values(sym_points, n_sym_points, tmp)
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result = 1.d0
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do i=1,N_det
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call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
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do j=1,n_elements(1)
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imo = list(j,1)
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result(:,i) *= tmp(:,imo)
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enddo
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do j=1,n_elements(2)
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imo = list(j,2)
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result(:,i) *= tmp(:,imo)
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enddo
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enddo
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deallocate(tmp)
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end
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