mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-14 00:25:17 +02:00
231 lines
5.4 KiB
Fortran
231 lines
5.4 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, p
|
|
double precision :: x, y, z, dx, dy, dz, d2
|
|
double precision :: a, c, tmp
|
|
double precision :: time0, time1
|
|
|
|
PROVIDE j1e_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing j1e_val ...'
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_val = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
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)
|
|
|
|
tmp = 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)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
a = j1e_expo(p,j)
|
|
|
|
tmp = tmp + c * dexp(-a*d2)
|
|
enddo
|
|
enddo
|
|
|
|
j1e_val(ipoint) = tmp
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for j1e_val (min) = ', (time1 - time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)]
|
|
&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)]
|
|
&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, p
|
|
double precision :: x, y, z, dx, dy, dz, d2
|
|
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
|
|
double precision :: time0, time1
|
|
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
|
|
|
PROVIDE j1e_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing j1e_grad ...'
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_gradx = 0.d0
|
|
j1e_grady = 0.d0
|
|
j1e_gradz = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
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)
|
|
|
|
tmp_x = 0.d0
|
|
tmp_y = 0.d0
|
|
tmp_z = 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)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
a = j1e_expo(p,j)
|
|
g = c * a * dexp(-a*d2)
|
|
|
|
tmp_x = tmp_x - g * dx
|
|
tmp_y = tmp_y - g * dy
|
|
tmp_z = tmp_z - g * dz
|
|
enddo
|
|
enddo
|
|
|
|
j1e_gradx(ipoint) = 2.d0 * tmp_x
|
|
j1e_grady(ipoint) = 2.d0 * tmp_y
|
|
j1e_gradz(ipoint) = 2.d0 * tmp_z
|
|
enddo
|
|
|
|
elseif(j1e_type .eq. "Charge_Harmonizer") then
|
|
|
|
! The - sign is in the integral over r2
|
|
! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
|
|
|
|
PROVIDE elec_alpha_num elec_beta_num elec_num
|
|
PROVIDE mo_coef
|
|
PROVIDE int2_grad1_u2b_ao
|
|
|
|
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
|
|
|
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
|
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
|
, 0.d0, Pa, size(Pa, 1))
|
|
|
|
if(elec_alpha_num .eq. elec_beta_num) then
|
|
Pb = Pa
|
|
else
|
|
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
|
|
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
|
|
, 0.d0, Pb, size(Pb, 1))
|
|
endif
|
|
Pt = Pa + Pb
|
|
|
|
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
|
|
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
|
|
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
|
|
|
|
deallocate(Pa, Pb, Pt)
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for j1e_grad (min) = ', (time1 - time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, p
|
|
double precision :: x, y, z, dx, dy, dz, d2
|
|
double precision :: a, c, g, tmp
|
|
|
|
if(j1e_type .eq. "None") then
|
|
|
|
j1e_lapl = 0.d0
|
|
|
|
elseif(j1e_type .eq. "Gauss") then
|
|
|
|
! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
|
|
|
|
PROVIDE j1e_size j1e_coef j1e_expo
|
|
|
|
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)
|
|
|
|
tmp = 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)
|
|
d2 = dx*dx + dy*dy + dz*dz
|
|
|
|
do p = 1, j1e_size
|
|
|
|
c = j1e_coef(p,j)
|
|
a = j1e_expo(p,j)
|
|
g = c * a * dexp(-a*d2)
|
|
|
|
tmp = tmp + (2.d0 * a * d2 - 3.d0) * g
|
|
enddo
|
|
enddo
|
|
|
|
j1e_lapl(ipoint) = tmp
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type
|
|
stop
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|