mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
225 lines
7.5 KiB
Fortran
225 lines
7.5 KiB
Fortran
BEGIN_PROVIDER [integer, N_z_pts]
|
|
&BEGIN_PROVIDER [double precision, z_min]
|
|
&BEGIN_PROVIDER [double precision, z_max]
|
|
&BEGIN_PROVIDER [double precision, delta_z]
|
|
implicit none
|
|
z_min = 0.d0
|
|
z_max = 10.d0
|
|
delta_z = 0.005d0
|
|
N_z_pts = (z_max - z_min)/delta_z
|
|
print*,'N_z_pts = ',N_z_pts
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, integrated_delta_rho_all_points, (N_z_pts)]
|
|
BEGIN_DOC
|
|
!
|
|
! integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
|
! chosen
|
|
!
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,k,l,i_z,h
|
|
double precision :: z,function_integrated_delta_rho,c_k,c_j,n_i_h,accu
|
|
integrated_delta_rho_all_points = 0.d0
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,h,j,k,c_j,c_k,n_i_h,i_z) &
|
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
|
!$OMP ao_integrated_delta_rho_all_points,one_body_spin_density_mo,integrated_delta_rho_all_points,N_z_pts)
|
|
do i_z = 1, N_z_pts
|
|
do i = 1, mo_tot_num
|
|
do h = 1, mo_tot_num
|
|
n_i_h = one_body_spin_density_mo(i,h)
|
|
if(dabs(n_i_h).lt.1.d-10)cycle
|
|
do j = 1, ao_num
|
|
c_j = mo_coef(j,i) ! coefficient of the ith MO on the jth AO
|
|
do k = 1, ao_num
|
|
c_k = mo_coef(k,h) ! coefficient of the hth MO on the kth AO
|
|
integrated_delta_rho_all_points(i_z) += c_k * c_j * n_i_h * ao_integrated_delta_rho_all_points(j,k,i_z)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
z = z_min
|
|
accu = 0.d0
|
|
do i = 1, N_z_pts
|
|
accu += integrated_delta_rho_all_points(i)
|
|
write(i_unit_integrated_delta_rho,*)z,integrated_delta_rho_all_points(i),accu
|
|
z += delta_z
|
|
enddo
|
|
print*,'sum of integrated_delta_rho = ',accu
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_align, ao_num, N_z_pts)]
|
|
BEGIN_DOC
|
|
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
|
! for all the z points that are given (N_z_pts)
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,n,l
|
|
double precision :: f,accu
|
|
integer :: dim1
|
|
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
|
double precision :: alpha, beta, c
|
|
double precision :: A_center(3), B_center(3)
|
|
integer :: power_A(3), power_B(3)
|
|
integer :: i_z
|
|
double precision :: z,SABpartial,accu_x,accu_y,accu_z
|
|
dim1=100
|
|
z = z_min
|
|
do i_z = 1, N_z_pts
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
|
|
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
|
|
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
|
|
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z)
|
|
do j=1,ao_num
|
|
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
|
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
|
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
|
power_A(1) = ao_power( j, 1 )
|
|
power_A(2) = ao_power( j, 2 )
|
|
power_A(3) = ao_power( j, 3 )
|
|
do i= 1,ao_num
|
|
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
|
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
|
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
|
power_B(1) = ao_power( i, 1 )
|
|
power_B(2) = ao_power( i, 2 )
|
|
power_B(3) = ao_power( i, 3 )
|
|
|
|
accu_z = 0.d0
|
|
do n = 1,ao_prim_num(j)
|
|
alpha = ao_expo_ordered_transp(n,j)
|
|
do l = 1, ao_prim_num(i)
|
|
beta = ao_expo_ordered_transp(l,i)
|
|
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
|
|
|
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
|
|
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
|
|
enddo
|
|
enddo
|
|
ao_integrated_delta_rho_all_points(i,j,i_z) = accu_z
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
z += delta_z
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer, i_unit_integrated_delta_rho]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! fortran unit for the writing of the integrated delta_rho
|
|
END_DOC
|
|
integer :: getUnitAndOpen
|
|
character*(128) :: output_i_unit_integrated_delta_rho
|
|
output_i_unit_integrated_delta_rho=trim(ezfio_filename)//'/properties/delta_rho'
|
|
i_unit_integrated_delta_rho= getUnitAndOpen(output_i_unit_integrated_delta_rho,'w')
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_align, ao_num )]
|
|
BEGIN_DOC
|
|
! array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
|
! for one specific z point
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,n,l
|
|
double precision :: f
|
|
integer :: dim1
|
|
double precision :: overlap, overlap_x, overlap_y, overlap_z
|
|
double precision :: alpha, beta, c
|
|
double precision :: A_center(3), B_center(3)
|
|
integer :: power_A(3), power_B(3)
|
|
integer :: i_z
|
|
double precision :: z,SABpartial,accu_z
|
|
dim1=100
|
|
z = z_one_point
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
|
|
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
|
|
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
|
|
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z)
|
|
do j=1,ao_num
|
|
A_center(1) = nucl_coord( ao_nucl(j), 1 )
|
|
A_center(2) = nucl_coord( ao_nucl(j), 2 )
|
|
A_center(3) = nucl_coord( ao_nucl(j), 3 )
|
|
power_A(1) = ao_power( j, 1 )
|
|
power_A(2) = ao_power( j, 2 )
|
|
power_A(3) = ao_power( j, 3 )
|
|
do i= 1,ao_num
|
|
B_center(1) = nucl_coord( ao_nucl(i), 1 )
|
|
B_center(2) = nucl_coord( ao_nucl(i), 2 )
|
|
B_center(3) = nucl_coord( ao_nucl(i), 3 )
|
|
power_B(1) = ao_power( i, 1 )
|
|
power_B(2) = ao_power( i, 2 )
|
|
power_B(3) = ao_power( i, 3 )
|
|
|
|
accu_z = 0.d0
|
|
do n = 1,ao_prim_num(j)
|
|
alpha = ao_expo_ordered_transp(n,j)
|
|
do l = 1, ao_prim_num(i)
|
|
beta = ao_expo_ordered_transp(l,i)
|
|
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
|
|
|
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
|
|
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
|
|
enddo
|
|
enddo
|
|
ao_integrated_delta_rho_one_point(i,j) = accu_z
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, mo_integrated_delta_rho_one_point, (mo_tot_num_align,mo_tot_num)]
|
|
BEGIN_DOC
|
|
!
|
|
! array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
|
! on the MO basis
|
|
!
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,k,l,i_z,h
|
|
double precision :: z,function_integrated_delta_rho,c_k,c_j
|
|
mo_integrated_delta_rho_one_point = 0.d0
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
|
!$OMP PRIVATE(i,j,h,k,c_j,c_k) &
|
|
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
|
|
!$OMP mo_integrated_delta_rho_one_point, ao_integrated_delta_rho_one_point)
|
|
do i = 1, mo_tot_num
|
|
do h = 1, mo_tot_num
|
|
do j = 1, ao_num
|
|
c_j = mo_coef(j,i) ! coefficient of the jth AO on the ith MO
|
|
do k = 1, ao_num
|
|
c_k = mo_coef(k,h) ! coefficient of the kth AO on the hth MO
|
|
mo_integrated_delta_rho_one_point(i,h) += c_k * c_j * ao_integrated_delta_rho_one_point(j,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
BEGIN_PROVIDER [ double precision, integrated_delta_rho_one_point]
|
|
implicit none
|
|
BEGIN_DOC
|
|
!
|
|
! integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
|
! on the MO basis
|
|
!
|
|
END_DOC
|
|
double precision :: average
|
|
call get_average(mo_integrated_delta_rho_one_point,one_body_spin_density_mo,average)
|
|
integrated_delta_rho_one_point = average
|
|
END_PROVIDER
|
|
|