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add ao_overlap.irp.f and NEEDED_MODULES for Molden
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121
src/AOs/ao_overlap.irp.f
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121
src/AOs/ao_overlap.irp.f
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BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Overlap between atomic basis functions:
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! :math:`\int \chi_i(r) \chi_j(r) dr)`
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END_DOC
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integer :: i,j,n,l
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double precision :: f
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integer :: dim1
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta, c
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double precision :: A_center(3), B_center(3)
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integer :: power_A(3), power_B(3)
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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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!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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!$OMP overlap_x,overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,c) &
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!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
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!$OMP ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_transp,ao_nucl, &
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!$OMP ao_expo_transp,dim1)
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do j=1,ao_num
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A_center(1) = nucl_coord( ao_nucl(j), 1 )
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A_center(2) = nucl_coord( ao_nucl(j), 2 )
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A_center(3) = nucl_coord( ao_nucl(j), 3 )
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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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!DEC$ VECTOR ALIGNED
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!DEC$ VECTOR ALWAYS
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do i= 1,ao_num
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ao_overlap(i,j)= 0.d0
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ao_overlap_x(i,j)= 0.d0
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ao_overlap_y(i,j)= 0.d0
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ao_overlap_z(i,j)= 0.d0
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B_center(1) = nucl_coord( ao_nucl(i), 1 )
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B_center(2) = nucl_coord( ao_nucl(i), 2 )
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B_center(3) = nucl_coord( ao_nucl(i), 3 )
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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_transp(n,j)
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!DEC$ VECTOR ALIGNED
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do l = 1, ao_prim_num(i)
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beta = ao_expo_transp(l,i)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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c = ao_coef_transp(n,j) * ao_coef_transp(l,i)
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ao_overlap(i,j) += c * overlap
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ao_overlap_x(i,j) += c * overlap_x
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ao_overlap_y(i,j) += c * overlap_y
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ao_overlap_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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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Overlap between absolute value of atomic basis functions:
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! :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
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END_DOC
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integer :: i,j,n,l
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double precision :: f
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integer :: dim1
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta
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double precision :: A_center(3), B_center(3)
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integer :: power_A(3), power_B(3)
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double precision :: lower_exp_val, dx
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dim1=100
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lower_exp_val = 40.d0
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!$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,&
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!$OMP overlap_x,overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,dx) &
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!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
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!$OMP ao_overlap_abs,ao_num,ao_coef_transp,ao_nucl, &
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!$OMP ao_expo_transp,dim1,lower_exp_val)
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do j=1,ao_num
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A_center(1) = nucl_coord( ao_nucl(j), 1 )
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A_center(2) = nucl_coord( ao_nucl(j), 2 )
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A_center(3) = nucl_coord( ao_nucl(j), 3 )
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power_A(1) = ao_power( j, 1 )
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power_A(2) = ao_power( j, 2 )
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power_A(3) = ao_power( j, 3 )
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!DEC$ VECTOR ALIGNED
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!DEC$ VECTOR ALWAYS
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do i= 1,ao_num
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ao_overlap_abs(i,j)= 0.d0
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B_center(1) = nucl_coord( ao_nucl(i), 1 )
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B_center(2) = nucl_coord( ao_nucl(i), 2 )
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B_center(3) = nucl_coord( ao_nucl(i), 3 )
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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_transp(n,j)
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!DEC$ VECTOR ALIGNED
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do l = 1, ao_prim_num(i)
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beta = ao_expo_transp(l,i)
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call overlap_x_abs(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),overlap_x,lower_exp_val,dx,dim1)
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call overlap_x_abs(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),overlap_y,lower_exp_val,dx,dim1)
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call overlap_x_abs(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),overlap_z,lower_exp_val,dx,dim1)
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ao_overlap_abs(i,j) += abs(ao_coef_transp(n,j) * ao_coef_transp(l,i)) * overlap_x * overlap_y * 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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1
src/Molden/NEEDED_MODULES
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1
src/Molden/NEEDED_MODULES
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@ -0,0 +1 @@
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AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
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