mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 18:43:51 +01:00
598 lines
13 KiB
Fortran
598 lines
13 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, phase
|
|
double precision :: x, y, z, dx, dy, dz
|
|
double precision :: a, d, e, fact_r
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
env_val = 1.d0
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
fact_r = 1.d0
|
|
do j = 1, nucl_num
|
|
a = env_expo(j)
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
d = dx*dx + dy*dy + dz*dz
|
|
e = 1.d0 - dexp(-a*d)
|
|
|
|
fact_r = fact_r * e
|
|
enddo
|
|
|
|
env_val(ipoint) = fact_r
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
fact_r = 1.d0
|
|
do j = 1, nucl_num
|
|
a = env_expo(j)
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
d = dx*dx + dy*dy + dz*dz
|
|
|
|
fact_r = fact_r - env_coef(j) * dexp(-a*d)
|
|
enddo
|
|
|
|
env_val(ipoint) = fact_r
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in env_val: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, phase
|
|
double precision :: x, y, z, dx, dy, dz, r2
|
|
double precision :: a, d, e
|
|
double precision :: fact_x, fact_y, fact_z
|
|
double precision :: ax_der, ay_der, az_der, a_expo
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
env_grad = 0.d0
|
|
|
|
elseif(env_type .eq. "Prod_Gauss") then
|
|
|
|
! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
fact_x = 0.d0
|
|
fact_y = 0.d0
|
|
fact_z = 0.d0
|
|
do i = 1, List_env1s_size
|
|
|
|
phase = 0
|
|
a_expo = 0.d0
|
|
ax_der = 0.d0
|
|
ay_der = 0.d0
|
|
az_der = 0.d0
|
|
do j = 1, nucl_num
|
|
a = dble(List_env1s(j,i)) * env_expo(j)
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
|
|
phase += List_env1s(j,i)
|
|
a_expo += a * (dx*dx + dy*dy + dz*dz)
|
|
ax_der += a * dx
|
|
ay_der += a * dy
|
|
az_der += a * dz
|
|
enddo
|
|
e = -2.d0 * (-1.d0)**dble(phase) * dexp(-a_expo)
|
|
|
|
fact_x += e * ax_der
|
|
fact_y += e * ay_der
|
|
fact_z += e * az_der
|
|
enddo
|
|
|
|
env_grad(1,ipoint) = fact_x
|
|
env_grad(2,ipoint) = fact_y
|
|
env_grad(3,ipoint) = fact_z
|
|
enddo
|
|
|
|
elseif(env_type .eq. "Sum_Gauss") then
|
|
|
|
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
ax_der = 0.d0
|
|
ay_der = 0.d0
|
|
az_der = 0.d0
|
|
do j = 1, nucl_num
|
|
|
|
dx = x - nucl_coord(j,1)
|
|
dy = y - nucl_coord(j,2)
|
|
dz = z - nucl_coord(j,3)
|
|
r2 = dx*dx + dy*dy + dz*dz
|
|
|
|
a = env_expo(j)
|
|
e = a * env_coef(j) * dexp(-a * r2)
|
|
|
|
ax_der += e * dx
|
|
ay_der += e * dy
|
|
az_der += e * dz
|
|
enddo
|
|
|
|
env_grad(1,ipoint) = 2.d0 * ax_der
|
|
env_grad(2,ipoint) = 2.d0 * ay_der
|
|
env_grad(3,ipoint) = 2.d0 * az_der
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in env_grad: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, env_square_grad, (n_points_final_grid,3)]
|
|
&BEGIN_PROVIDER [double precision, env_square_lapl, (n_points_final_grid) ]
|
|
|
|
implicit none
|
|
integer :: ipoint, i
|
|
double precision :: x, y, z, dx, dy, dz, r2
|
|
double precision :: coef, expo, a_expo, tmp
|
|
double precision :: fact_x, fact_y, fact_z, fact_r
|
|
|
|
PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
|
|
|
|
if(env_type .eq. "None") then
|
|
|
|
env_square_grad = 0.d0
|
|
env_square_lapl = 0.d0
|
|
|
|
elseif((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
|
|
fact_x = 0.d0
|
|
fact_y = 0.d0
|
|
fact_z = 0.d0
|
|
fact_r = 0.d0
|
|
do i = 1, List_env1s_square_size
|
|
|
|
coef = List_env1s_square_coef(i)
|
|
expo = List_env1s_square_expo(i)
|
|
|
|
dx = x - List_env1s_square_cent(1,i)
|
|
dy = y - List_env1s_square_cent(2,i)
|
|
dz = z - List_env1s_square_cent(3,i)
|
|
r2 = dx * dx + dy * dy + dz * dz
|
|
|
|
a_expo = expo * r2
|
|
tmp = coef * expo * dexp(-a_expo)
|
|
|
|
fact_x += tmp * dx
|
|
fact_y += tmp * dy
|
|
fact_z += tmp * dz
|
|
fact_r += tmp * (3.d0 - 2.d0 * a_expo)
|
|
enddo
|
|
|
|
env_square_grad(ipoint,1) = -2.d0 * fact_x
|
|
env_square_grad(ipoint,2) = -2.d0 * fact_y
|
|
env_square_grad(ipoint,3) = -2.d0 * fact_z
|
|
env_square_lapl(ipoint) = -2.d0 * fact_r
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in env_val_square_grad & env_val_square_lapl: Unknown env_type = ', env_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
double precision function j12_mu_r12(r12)
|
|
|
|
include 'constants.include.F'
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r12
|
|
double precision :: mu_r12
|
|
|
|
mu_r12 = mu_erf * r12
|
|
|
|
j12_mu_r12 = 0.5d0 * r12 * (1.d0 - derf(mu_r12)) - inv_sq_pi_2 * dexp(-mu_r12*mu_r12) / mu_erf
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision, external :: j12_mu, j12_nucl
|
|
|
|
jmu_modif = j12_mu(r1, r2) * j12_nucl(r1, r2)
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function j12_mu_gauss(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
integer :: i
|
|
double precision :: r12, coef, expo
|
|
|
|
r12 = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
|
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
|
+ (r1(3) - r2(3)) * (r1(3) - r2(3))
|
|
|
|
j12_mu_gauss = 0.d0
|
|
do i = 1, n_max_fit_slat
|
|
expo = expo_gauss_j_mu_x(i)
|
|
coef = coef_gauss_j_mu_x(i)
|
|
|
|
j12_mu_gauss += coef * dexp(-expo*r12)
|
|
enddo
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function j12_nucl(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision, external :: env_nucl
|
|
|
|
j12_nucl = env_nucl(r1) * env_nucl(r2)
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad_x_env_nucl_num(r)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r(3)
|
|
double precision :: r_eps(3), eps, fp, fm, delta
|
|
double precision, external :: env_nucl
|
|
|
|
eps = 1d-6
|
|
r_eps = r
|
|
delta = max(eps, dabs(eps*r(1)))
|
|
|
|
r_eps(1) = r_eps(1) + delta
|
|
fp = env_nucl(r_eps)
|
|
r_eps(1) = r_eps(1) - 2.d0 * delta
|
|
fm = env_nucl(r_eps)
|
|
|
|
grad_x_env_nucl_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad_y_env_nucl_num(r)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r(3)
|
|
double precision :: r_eps(3), eps, fp, fm, delta
|
|
double precision, external :: env_nucl
|
|
|
|
eps = 1d-6
|
|
r_eps = r
|
|
delta = max(eps, dabs(eps*r(2)))
|
|
|
|
r_eps(2) = r_eps(2) + delta
|
|
fp = env_nucl(r_eps)
|
|
r_eps(2) = r_eps(2) - 2.d0 * delta
|
|
fm = env_nucl(r_eps)
|
|
|
|
grad_y_env_nucl_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad_z_env_nucl_num(r)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r(3)
|
|
double precision :: r_eps(3), eps, fp, fm, delta
|
|
double precision, external :: env_nucl
|
|
|
|
eps = 1d-6
|
|
r_eps = r
|
|
delta = max(eps, dabs(eps*r(3)))
|
|
|
|
r_eps(3) = r_eps(3) + delta
|
|
fp = env_nucl(r_eps)
|
|
r_eps(3) = r_eps(3) - 2.d0 * delta
|
|
fm = env_nucl(r_eps)
|
|
|
|
grad_z_env_nucl_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function lapl_env_nucl(r)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r(3)
|
|
double precision :: r_eps(3), eps, fp, fm, delta
|
|
double precision, external :: grad_x_env_nucl_num
|
|
double precision, external :: grad_y_env_nucl_num
|
|
double precision, external :: grad_z_env_nucl_num
|
|
|
|
eps = 1d-5
|
|
r_eps = r
|
|
|
|
lapl_env_nucl = 0.d0
|
|
|
|
! ---
|
|
|
|
delta = max(eps, dabs(eps*r(1)))
|
|
r_eps(1) = r_eps(1) + delta
|
|
fp = grad_x_env_nucl_num(r_eps)
|
|
r_eps(1) = r_eps(1) - 2.d0 * delta
|
|
fm = grad_x_env_nucl_num(r_eps)
|
|
r_eps(1) = r_eps(1) + delta
|
|
|
|
lapl_env_nucl += 0.5d0 * (fp - fm) / delta
|
|
|
|
! ---
|
|
|
|
delta = max(eps, dabs(eps*r(2)))
|
|
r_eps(2) = r_eps(2) + delta
|
|
fp = grad_y_env_nucl_num(r_eps)
|
|
r_eps(2) = r_eps(2) - 2.d0 * delta
|
|
fm = grad_y_env_nucl_num(r_eps)
|
|
r_eps(2) = r_eps(2) + delta
|
|
|
|
lapl_env_nucl += 0.5d0 * (fp - fm) / delta
|
|
|
|
! ---
|
|
|
|
delta = max(eps, dabs(eps*r(3)))
|
|
r_eps(3) = r_eps(3) + delta
|
|
fp = grad_z_env_nucl_num(r_eps)
|
|
r_eps(3) = r_eps(3) - 2.d0 * delta
|
|
fm = grad_z_env_nucl_num(r_eps)
|
|
r_eps(3) = r_eps(3) + delta
|
|
|
|
lapl_env_nucl += 0.5d0 * (fp - fm) / delta
|
|
|
|
! ---
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_x_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(1)))
|
|
|
|
r1_eps(1) = r1_eps(1) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(1) = r1_eps(1) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_x_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_y_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(2)))
|
|
|
|
r1_eps(2) = r1_eps(2) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(2) = r1_eps(2) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_y_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_z_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(3)))
|
|
|
|
r1_eps(3) = r1_eps(3) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(3) = r1_eps(3) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_z_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_x_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(1)))
|
|
|
|
r1_eps(1) = r1_eps(1) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(1) = r1_eps(1) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_x_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_y_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(2)))
|
|
|
|
r1_eps(2) = r1_eps(2) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(2) = r1_eps(2) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_y_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
double precision function grad1_z_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(3)))
|
|
|
|
r1_eps(3) = r1_eps(3) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(3) = r1_eps(3) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_z_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine grad1_jmu_modif_num(r1, r2, grad)
|
|
|
|
implicit none
|
|
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision, intent(out) :: grad(3)
|
|
|
|
double precision :: tmp0, tmp1, tmp2, grad_u12(3)
|
|
|
|
double precision, external :: j12_mu
|
|
double precision, external :: env_nucl
|
|
double precision, external :: grad_x_env_nucl_num
|
|
double precision, external :: grad_y_env_nucl_num
|
|
double precision, external :: grad_z_env_nucl_num
|
|
|
|
call grad1_j12_mu(r1, r2, grad_u12)
|
|
|
|
tmp0 = env_nucl(r1)
|
|
tmp1 = env_nucl(r2)
|
|
tmp2 = j12_mu(r1, r2)
|
|
|
|
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_env_nucl_num(r1)) * tmp1
|
|
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_env_nucl_num(r1)) * tmp1
|
|
grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_env_nucl_num(r1)) * tmp1
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|