mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 22:23:55 +01:00
231 lines
5.4 KiB
Fortran
231 lines
5.4 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, j1e_val, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, tmp
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double precision :: time0, time1
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PROVIDE j1e_type
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call wall_time(time0)
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print*, ' providing j1e_val ...'
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if(j1e_type .eq. "None") then
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j1e_val = 0.d0
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elseif(j1e_type .eq. "Gauss") then
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! \sum_{A} \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
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PROVIDE j1e_size j1e_coef j1e_expo
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp = 0.d0
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do j = 1, nucl_num
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d2 = dx*dx + dy*dy + dz*dz
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do p = 1, j1e_size
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c = j1e_coef(p,j)
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a = j1e_expo(p,j)
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tmp = tmp + c * dexp(-a*d2)
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enddo
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enddo
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j1e_val(ipoint) = tmp
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enddo
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else
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print *, ' Error in j1e_val: Unknown j1e_type = ', j1e_type
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stop
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endif
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call wall_time(time1)
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print*, ' Wall time for j1e_val (min) = ', (time1 - time0) / 60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, j1e_gradx, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_grady, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, j1e_gradz, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, g, tmp_x, tmp_y, tmp_z
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double precision :: time0, time1
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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PROVIDE j1e_type
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call wall_time(time0)
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print*, ' providing j1e_grad ...'
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if(j1e_type .eq. "None") then
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j1e_gradx = 0.d0
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j1e_grady = 0.d0
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j1e_gradz = 0.d0
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elseif(j1e_type .eq. "Gauss") then
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! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
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PROVIDE j1e_size j1e_coef j1e_expo
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp_x = 0.d0
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tmp_y = 0.d0
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tmp_z = 0.d0
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do j = 1, nucl_num
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d2 = dx*dx + dy*dy + dz*dz
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do p = 1, j1e_size
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c = j1e_coef(p,j)
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a = j1e_expo(p,j)
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g = c * a * dexp(-a*d2)
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tmp_x = tmp_x - g * dx
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tmp_y = tmp_y - g * dy
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tmp_z = tmp_z - g * dz
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enddo
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enddo
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j1e_gradx(ipoint) = 2.d0 * tmp_x
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j1e_grady(ipoint) = 2.d0 * tmp_y
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j1e_gradz(ipoint) = 2.d0 * tmp_z
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enddo
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elseif(j1e_type .eq. "Charge_Harmonizer") then
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! The - sign is in the integral over r2
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! [(N-1)/2N] x \sum_{\mu,\nu} P_{\mu,\nu} \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_\mu(r2) \phi_nu(r2)
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PROVIDE elec_alpha_num elec_beta_num elec_num
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PROVIDE mo_coef
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PROVIDE int2_grad1_u2b_ao
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allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pa, size(Pa, 1))
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if(elec_alpha_num .eq. elec_beta_num) then
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Pb = Pa
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else
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pb, size(Pb, 1))
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endif
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Pt = Pa + Pb
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g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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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)
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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)
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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)
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deallocate(Pa, Pb, Pt)
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else
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print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
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stop
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endif
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call wall_time(time1)
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print*, ' Wall time for j1e_grad (min) = ', (time1 - time0) / 60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, j1e_lapl, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, p
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double precision :: x, y, z, dx, dy, dz, d2
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double precision :: a, c, g, tmp
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if(j1e_type .eq. "None") then
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j1e_lapl = 0.d0
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elseif(j1e_type .eq. "Gauss") then
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! - \sum_{A} (r - R_A) \sum_p c_{p_A} \exp(-\alpha_{p_A} (r - R_A)^2)
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PROVIDE j1e_size j1e_coef j1e_expo
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp = 0.d0
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do j = 1, nucl_num
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d2 = dx*dx + dy*dy + dz*dz
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do p = 1, j1e_size
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c = j1e_coef(p,j)
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a = j1e_expo(p,j)
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g = c * a * dexp(-a*d2)
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tmp = tmp + (2.d0 * a * d2 - 3.d0) * g
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enddo
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enddo
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j1e_lapl(ipoint) = tmp
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enddo
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else
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print *, ' Error in j1e_lapl: Unknown j1e_type = ', j1e_type
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stop
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endif
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END_PROVIDER
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! ---
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