mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
70 lines
2.4 KiB
Fortran
70 lines
2.4 KiB
Fortran
|
program plot_j
|
||
|
|
implicit none
|
||
|
|
double precision :: r1(3),rI(3),r2(3)
|
||
|
|
double precision :: r12,dx,xmax, j_1e,j_2e,j_een,j_tot
|
||
|
|
double precision :: j_mu_F_x_j
|
||
|
|
integer :: i,nx,m,i_charge,sm_j
|
||
|
|
|
||
|
|
character*(128) :: output
|
||
|
|
integer :: i_unit_output_He_sm_7,i_unit_output_Ne_sm_7
|
||
|
|
integer :: i_unit_output_He_sm_17,i_unit_output_Ne_sm_17
|
||
|
|
integer :: getUnitAndOpen
|
||
|
|
output='J_SM_7_He'
|
||
|
|
i_unit_output_He_sm_7 = getUnitAndOpen(output,'w')
|
||
|
|
output='J_SM_7_Ne'
|
||
|
|
i_unit_output_Ne_sm_7 = getUnitAndOpen(output,'w')
|
||
|
|
|
||
|
|
output='J_SM_17_He'
|
||
|
|
i_unit_output_He_sm_17 = getUnitAndOpen(output,'w')
|
||
|
|
output='J_SM_17_Ne'
|
||
|
|
i_unit_output_Ne_sm_17 = getUnitAndOpen(output,'w')
|
||
|
|
|
||
|
|
rI = 0.d0
|
||
|
|
r1 = 0.d0
|
||
|
|
r2 = 0.d0
|
||
|
|
r1(1) = 1.5d0
|
||
|
|
xmax = 20.d0
|
||
|
|
r2(1) = -xmax*0.5d0
|
||
|
|
nx = 1000
|
||
|
|
dx = xmax/dble(nx)
|
||
|
|
do i = 1, nx
|
||
|
|
r12 = 0.d0
|
||
|
|
do m = 1, 3
|
||
|
|
r12 += (r1(m) - r2(m))*(r1(m) - r2(m))
|
||
|
|
enddo
|
||
|
|
r12 = dsqrt(r12)
|
||
|
|
double precision :: jmu,env_nucl,jmu_env,jmu_scaled, jmu_scaled_env
|
||
|
|
double precision :: b_I,d_I,r_inucl,r_jnucl,r_ij
|
||
|
|
b_I = 1.D0
|
||
|
|
d_I = 1.D0
|
||
|
|
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||
|
|
jmu=j_mu_F_x_j(r12)
|
||
|
|
jmu_scaled=j_mu_F_x_j(r_ij)
|
||
|
|
jmu_env = jmu * env_nucl(r1) * env_nucl(r2)
|
||
|
|
! jmu_scaled_env= jmu_scaled * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_inucl**2)) * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_jnucl**2))
|
||
|
|
jmu_scaled_env= jmu_scaled * env_nucl(r1) * env_nucl(r2)
|
||
|
|
! He
|
||
|
|
i_charge = 2
|
||
|
|
! SM 7 Jastrow
|
||
|
|
sm_j = 7
|
||
|
|
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||
|
|
write(i_unit_output_He_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||
|
|
! SM 17 Jastrow
|
||
|
|
sm_j = 17
|
||
|
|
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||
|
|
write(i_unit_output_He_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||
|
|
! Ne
|
||
|
|
i_charge = 10
|
||
|
|
! SM 7 Jastrow
|
||
|
|
sm_j = 7
|
||
|
|
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||
|
|
write(i_unit_output_Ne_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||
|
|
! SM 17 Jastrow
|
||
|
|
sm_j = 17
|
||
|
|
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||
|
|
write(i_unit_output_Ne_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||
|
|
r2(1) += dx
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|