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Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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@ -65,46 +65,60 @@ double precision function primitive_value(i,j,r)
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end
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end
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! ---
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subroutine give_all_aos_at_r(r,aos_array)
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subroutine give_all_aos_at_r(r, tmp_array)
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implicit none
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BEGIN_dOC
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! input : r == r(1) = x and so on
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!
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! output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out):: aos_array(ao_num)
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integer :: power_ao(3)
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BEGIN_dOC
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integer :: i,j,k,l,m
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!
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double precision :: dx,dy,dz,r2
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! input : r == r(1) = x and so on
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double precision :: dx2,dy2,dz2
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!
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double precision :: center_ao(3)
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! output : tmp_array(i) = aos(i) evaluated in $\textbf{r}$
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double precision :: beta
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!
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do i = 1, nucl_num
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END_DOC
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center_ao(1:3) = nucl_coord(i,1:3)
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dx = (r(1) - center_ao(1))
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implicit none
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dy = (r(2) - center_ao(2))
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double precision, intent(in) :: r(3)
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dz = (r(3) - center_ao(3))
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double precision, intent(out) :: tmp_array(ao_num)
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r2 = dx*dx + dy*dy + dz*dz
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integer :: p_ao(3)
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do j = 1,Nucl_N_Aos(i)
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integer :: i, j, k, l, m
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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double precision :: dx, dy, dz, r2
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aos_array(k) = 0.d0
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double precision :: dx2, dy2, dz2
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power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
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double precision :: c_ao(3)
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dx2 = dx**power_ao(1)
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double precision :: beta
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dy2 = dy**power_ao(2)
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dz2 = dz**power_ao(3)
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do i = 1, nucl_num
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do l = 1,ao_prim_num(k)
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beta = ao_expo_ordered_transp_per_nucl(l,j,i)
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c_ao(1:3) = nucl_coord(i,1:3)
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if(dabs(beta*r2).gt.40.d0)cycle
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dx = r(1) - c_ao(1)
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aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
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dy = r(2) - c_ao(2)
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enddo
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dz = r(3) - c_ao(3)
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aos_array(k) = aos_array(k) * dx2 * dy2 * dz2
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r2 = dx*dx + dy*dy + dz*dz
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do j = 1, Nucl_N_Aos(i)
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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p_ao(1:3) = ao_power_ordered_transp_per_nucl(1:3,j,i)
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dx2 = dx**p_ao(1)
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dy2 = dy**p_ao(2)
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dz2 = dz**p_ao(3)
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tmp_array(k) = 0.d0
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do l = 1,ao_prim_num(k)
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beta = ao_expo_ordered_transp_per_nucl(l,j,i)
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if(dabs(beta*r2).gt.40.d0) cycle
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tmp_array(k) += ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
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enddo
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tmp_array(k) = tmp_array(k) * dx2 * dy2 * dz2
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enddo
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enddo
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enddo
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enddo
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return
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end
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end
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! ---
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subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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implicit none
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implicit none
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@ -1,20 +1,28 @@
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BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
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implicit none
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! ---
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BEGIN_DOC
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! List of AOs attached on each atom
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BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
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END_DOC
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integer :: i
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BEGIN_DOC
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integer, allocatable :: nucl_tmp(:)
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! List of AOs attached on each atom
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allocate(nucl_tmp(nucl_num))
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END_DOC
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nucl_tmp = 0
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Nucl_Aos = 0
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implicit none
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do i = 1, ao_num
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integer :: i
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nucl_tmp(ao_nucl(i))+=1
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integer, allocatable :: nucl_tmp(:)
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Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
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enddo
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allocate(nucl_tmp(nucl_num))
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deallocate(nucl_tmp)
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nucl_tmp = 0
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do i = 1, ao_num
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nucl_tmp(ao_nucl(i)) += 1
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Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
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enddo
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deallocate(nucl_tmp)
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END_PROVIDER
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
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BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
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implicit none
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implicit none
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integer :: i,j,k,l
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integer :: i,j,k,l
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@ -212,9 +212,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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! Computes the following integral :
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! Computes the following integral :
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!
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!
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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!
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END_DOC
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END_DOC
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@ -279,9 +277,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
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! Computes the following integral :
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! Computes the following integral :
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!
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!
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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!
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END_DOC
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END_DOC
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@ -1111,3 +1107,141 @@ end
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! ---
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! ---
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subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center, ints)
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BEGIN_DOC
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!
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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include 'utils/constants.include.F'
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
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double precision, intent(out) :: ints(3)
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integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, m
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integer :: power_A1(3), power_A2(3)
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double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
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double precision :: integral0, integral1, integral2
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double precision, external :: NAI_pol_mult_erf_with1s
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ASSERT(beta .ge. 0.d0)
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if(beta .lt. 1d-10) then
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call NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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return
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endif
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ints = 0.d0
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power_Ai(1:3) = ao_power(i_ao,1:3)
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power_Aj(1:3) = ao_power(j_ao,1:3)
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Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
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Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
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n_pt_in = n_pt_max_integrals
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do i = 1, ao_prim_num(i_ao)
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alphai = ao_expo_ordered_transp (i,i_ao)
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coefi = ao_coef_normalized_ordered_transp(i,i_ao)
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do m = 1, 3
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power_A1 = power_Ai
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power_A1(m) += 1
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power_A2 = power_Ai
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power_A2(m) += 2
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do j = 1, ao_prim_num(j_ao)
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alphaj = ao_expo_ordered_transp (j,j_ao)
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coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
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integral0 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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integral1 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A1, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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integral2 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A2, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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ints(m) += coef * (integral2 + Ai_center(m) * (2.d0*integral1 + Ai_center(m)*integral0))
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enddo
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enddo
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enddo
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end subroutine NAI_pol_x2_mult_erf_ao_with1s
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! ---
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subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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BEGIN_DOC
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!
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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include 'utils/constants.include.F'
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: mu_in, C_center(3)
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double precision, intent(out) :: ints(3)
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integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, m
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integer :: power_A1(3), power_A2(3)
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double precision :: A_center(3), B_center(3), alpha, beta, coef
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double precision :: integral0, integral1, integral2
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double precision :: NAI_pol_mult_erf
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ints = 0.d0
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num_A = ao_nucl(i_ao)
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power_A(1:3) = ao_power(i_ao,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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num_B = ao_nucl(j_ao)
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power_B(1:3) = ao_power(j_ao,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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n_pt_in = n_pt_max_integrals
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do i = 1, ao_prim_num(i_ao)
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alpha = ao_expo_ordered_transp(i,i_ao)
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do m = 1, 3
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power_A1 = power_A
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power_A1(m) += 1
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power_A2 = power_A
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power_A2(m) += 2
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do j = 1, ao_prim_num(j_ao)
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beta = ao_expo_ordered_transp(j,j_ao)
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coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
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integral0 = NAI_pol_mult_erf(A_center, B_center, power_A , power_B, alpha, beta, C_center, n_pt_in, mu_in)
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integral1 = NAI_pol_mult_erf(A_center, B_center, power_A1, power_B, alpha, beta, C_center, n_pt_in, mu_in)
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integral2 = NAI_pol_mult_erf(A_center, B_center, power_A2, power_B, alpha, beta, C_center, n_pt_in, mu_in)
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ints(m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
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enddo
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enddo
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enddo
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end subroutine NAI_pol_x2_mult_erf_ao
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! ---
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@ -128,6 +128,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
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do i_1s = 2, List_all_comb_b3_size
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do i_1s = 2, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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coef = List_all_comb_b3_coef (i_1s)
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if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
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beta = List_all_comb_b3_expo (i_1s)
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beta = List_all_comb_b3_expo (i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(1) = List_all_comb_b3_cent(1,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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B_center(2) = List_all_comb_b3_cent(2,i_1s)
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@ -222,6 +223,7 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
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do i_1s = 2, List_all_comb_b3_size
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do i_1s = 2, List_all_comb_b3_size
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coef = List_all_comb_b3_coef (i_1s)
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coef = List_all_comb_b3_coef (i_1s)
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||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b3_expo (i_1s)
|
beta = List_all_comb_b3_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||||
@ -322,6 +324,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
|
|||||||
do i_1s = 2, List_all_comb_b3_size
|
do i_1s = 2, List_all_comb_b3_size
|
||||||
|
|
||||||
coef = List_all_comb_b3_coef (i_1s)
|
coef = List_all_comb_b3_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b3_expo (i_1s)
|
beta = List_all_comb_b3_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||||
@ -436,6 +439,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
|
|||||||
do i_1s = 2, List_all_comb_b3_size
|
do i_1s = 2, List_all_comb_b3_size
|
||||||
|
|
||||||
coef = List_all_comb_b3_coef (i_1s)
|
coef = List_all_comb_b3_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b3_expo (i_1s)
|
beta = List_all_comb_b3_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
B_center(1) = List_all_comb_b3_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
B_center(2) = List_all_comb_b3_cent(2,i_1s)
|
||||||
|
@ -60,6 +60,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
|
|||||||
do i_1s = 2, List_all_comb_b2_size
|
do i_1s = 2, List_all_comb_b2_size
|
||||||
|
|
||||||
coef = List_all_comb_b2_coef (i_1s)
|
coef = List_all_comb_b2_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b2_expo (i_1s)
|
beta = List_all_comb_b2_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||||
@ -154,6 +155,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
|
|||||||
do i_1s = 2, List_all_comb_b2_size
|
do i_1s = 2, List_all_comb_b2_size
|
||||||
|
|
||||||
coef = List_all_comb_b2_coef (i_1s)
|
coef = List_all_comb_b2_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b2_expo (i_1s)
|
beta = List_all_comb_b2_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||||
@ -195,8 +197,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
! TODO analytically
|
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_points_final_grid)]
|
||||||
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
!
|
!
|
||||||
@ -213,12 +214,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
|
|
||||||
double precision, external :: overlap_gauss_r12_ao_with1s
|
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||||
|
|
||||||
print*, ' providing v_ij_u_cst_mu_j1b ...'
|
print*, ' providing v_ij_u_cst_mu_j1b_fit ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
|
|
||||||
provide mu_erf final_grid_points j1b_pen
|
provide mu_erf final_grid_points j1b_pen
|
||||||
|
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
|
||||||
|
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
|
||||||
|
|
||||||
v_ij_u_cst_mu_j1b = 0.d0
|
v_ij_u_cst_mu_j1b_fit = 0.d0
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
!$OMP PARALLEL DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
|
||||||
@ -227,9 +230,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
!$OMP final_grid_points, ng_fit_jast, &
|
!$OMP final_grid_points, ng_fit_jast, &
|
||||||
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
||||||
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
||||||
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b)
|
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_fit)
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
!do ipoint = 1, 10
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
r(1) = final_grid_points(1,ipoint)
|
r(1) = final_grid_points(1,ipoint)
|
||||||
r(2) = final_grid_points(2,ipoint)
|
r(2) = final_grid_points(2,ipoint)
|
||||||
@ -240,7 +242,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
|
|
||||||
tmp = 0.d0
|
tmp = 0.d0
|
||||||
do i_fit = 1, ng_fit_jast
|
do i_fit = 1, ng_fit_jast
|
||||||
|
|
||||||
expo_fit = expo_gauss_j_mu_x(i_fit)
|
expo_fit = expo_gauss_j_mu_x(i_fit)
|
||||||
coef_fit = coef_gauss_j_mu_x(i_fit)
|
coef_fit = coef_gauss_j_mu_x(i_fit)
|
||||||
|
|
||||||
@ -253,7 +254,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
B_center(3) = List_all_comb_b2_cent(3,1)
|
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||||
|
|
||||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||||
! if(dabs(int_fit*coef) .lt. 1d-12) cycle
|
|
||||||
|
|
||||||
tmp += coef * coef_fit * int_fit
|
tmp += coef * coef_fit * int_fit
|
||||||
|
|
||||||
@ -262,6 +262,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
do i_1s = 2, List_all_comb_b2_size
|
do i_1s = 2, List_all_comb_b2_size
|
||||||
|
|
||||||
coef = List_all_comb_b2_coef (i_1s)
|
coef = List_all_comb_b2_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
beta = List_all_comb_b2_expo (i_1s)
|
beta = List_all_comb_b2_expo (i_1s)
|
||||||
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||||
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||||
@ -276,7 +277,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
v_ij_u_cst_mu_j1b(j,i,ipoint) = tmp
|
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = tmp
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -286,13 +287,149 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
|
|||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
do i = 2, ao_num
|
do i = 2, ao_num
|
||||||
do j = 1, i-1
|
do j = 1, i-1
|
||||||
v_ij_u_cst_mu_j1b(j,i,ipoint) = v_ij_u_cst_mu_j1b(i,j,ipoint)
|
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print*, ' wall time for v_ij_u_cst_mu_j1b', wall1 - wall0
|
print*, ' wall time for v_ij_u_cst_mu_j1b_fit', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_points_final_grid)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
|
||||||
|
!
|
||||||
|
! TODO
|
||||||
|
! one subroutine for all integrals
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
include 'constants.include.F'
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, ipoint, i_1s
|
||||||
|
double precision :: r(3), r1_2
|
||||||
|
double precision :: int_c1, int_e1, int_o
|
||||||
|
double precision :: int_c2(3), int_e2(3)
|
||||||
|
double precision :: int_c3(3), int_e3(3)
|
||||||
|
double precision :: coef, beta, B_center(3)
|
||||||
|
double precision :: tmp, ct
|
||||||
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
|
double precision, external :: overlap_gauss_r12_ao_with1s
|
||||||
|
double precision, external :: NAI_pol_mult_erf_ao_with1s
|
||||||
|
|
||||||
|
print*, ' providing v_ij_u_cst_mu_j1b_an ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
provide mu_erf final_grid_points j1b_pen
|
||||||
|
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
|
||||||
|
|
||||||
|
ct = inv_sq_pi_2 / mu_erf
|
||||||
|
|
||||||
|
v_ij_u_cst_mu_j1b_an = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
|
||||||
|
!$OMP r1_2, tmp, int_c1, int_e1, int_o, int_c2, &
|
||||||
|
!$OMP int_e2, int_c3, int_e3) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
|
||||||
|
!$OMP final_grid_points, mu_erf, ct, &
|
||||||
|
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
|
||||||
|
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
|
||||||
|
!$OMP DO
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
r(1) = final_grid_points(1,ipoint)
|
||||||
|
r(2) = final_grid_points(2,ipoint)
|
||||||
|
r(3) = final_grid_points(3,ipoint)
|
||||||
|
r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
|
||||||
|
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = i, ao_num
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
coef = List_all_comb_b2_coef (1)
|
||||||
|
beta = List_all_comb_b2_expo (1)
|
||||||
|
B_center(1) = List_all_comb_b2_cent(1,1)
|
||||||
|
B_center(2) = List_all_comb_b2_cent(2,1)
|
||||||
|
B_center(3) = List_all_comb_b2_cent(3,1)
|
||||||
|
|
||||||
|
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||||
|
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||||
|
|
||||||
|
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
|
||||||
|
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
|
||||||
|
|
||||||
|
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
|
||||||
|
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
|
||||||
|
|
||||||
|
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
|
||||||
|
|
||||||
|
tmp = coef &
|
||||||
|
* ( r1_2 * (int_c1 - int_e1) &
|
||||||
|
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
|
||||||
|
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
|
||||||
|
- ct * int_o &
|
||||||
|
)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
do i_1s = 2, List_all_comb_b2_size
|
||||||
|
|
||||||
|
coef = List_all_comb_b2_coef (i_1s)
|
||||||
|
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
|
||||||
|
beta = List_all_comb_b2_expo (i_1s)
|
||||||
|
B_center(1) = List_all_comb_b2_cent(1,i_1s)
|
||||||
|
B_center(2) = List_all_comb_b2_cent(2,i_1s)
|
||||||
|
B_center(3) = List_all_comb_b2_cent(3,i_1s)
|
||||||
|
|
||||||
|
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
|
||||||
|
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
|
||||||
|
|
||||||
|
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
|
||||||
|
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
|
||||||
|
|
||||||
|
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
|
||||||
|
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
|
||||||
|
|
||||||
|
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
|
||||||
|
|
||||||
|
tmp = tmp + coef &
|
||||||
|
* ( r1_2 * (int_c1 - int_e1) &
|
||||||
|
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
|
||||||
|
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
|
||||||
|
- ct * int_o &
|
||||||
|
)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = tmp
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
do i = 2, ao_num
|
||||||
|
do j = 1, i-1
|
||||||
|
v_ij_u_cst_mu_j1b_an(j,i,ipoint) = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print*, ' wall time for v_ij_u_cst_mu_j1b_an', wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -62,6 +62,7 @@ END_PROVIDER
|
|||||||
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
|
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
|
||||||
|
|
||||||
provide j1b_pen
|
provide j1b_pen
|
||||||
|
provide j1b_pen_coef
|
||||||
|
|
||||||
List_all_comb_b2_coef = 0.d0
|
List_all_comb_b2_coef = 0.d0
|
||||||
List_all_comb_b2_expo = 0.d0
|
List_all_comb_b2_expo = 0.d0
|
||||||
@ -127,8 +128,8 @@ END_PROVIDER
|
|||||||
List_all_comb_b2_expo( 1) = 0.d0
|
List_all_comb_b2_expo( 1) = 0.d0
|
||||||
List_all_comb_b2_cent(1:3,1) = 0.d0
|
List_all_comb_b2_cent(1:3,1) = 0.d0
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
List_all_comb_b2_coef( i+1) = -1.d0
|
List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
|
||||||
List_all_comb_b2_expo( i+1) = j1b_pen( i)
|
List_all_comb_b2_expo( i+1) = j1b_pen(i)
|
||||||
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
|
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
|
||||||
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
|
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
|
||||||
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
|
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
|
||||||
@ -225,6 +226,7 @@ END_PROVIDER
|
|||||||
double precision :: dx, dy, dz, r2
|
double precision :: dx, dy, dz, r2
|
||||||
|
|
||||||
provide j1b_pen
|
provide j1b_pen
|
||||||
|
provide j1b_pen_coef
|
||||||
|
|
||||||
List_all_comb_b3_coef = 0.d0
|
List_all_comb_b3_coef = 0.d0
|
||||||
List_all_comb_b3_expo = 0.d0
|
List_all_comb_b3_expo = 0.d0
|
||||||
@ -296,8 +298,8 @@ END_PROVIDER
|
|||||||
|
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
ii = ii + 1
|
ii = ii + 1
|
||||||
List_all_comb_b3_coef( ii) = -2.d0
|
List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
|
||||||
List_all_comb_b3_expo( ii) = j1b_pen( i)
|
List_all_comb_b3_expo( ii) = j1b_pen(i)
|
||||||
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
|
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
|
||||||
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
|
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
|
||||||
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
|
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
|
||||||
@ -305,7 +307,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
ii = ii + 1
|
ii = ii + 1
|
||||||
List_all_comb_b3_coef( ii) = 1.d0
|
List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
|
||||||
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
|
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
|
||||||
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
|
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
|
||||||
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
|
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
|
||||||
@ -337,7 +339,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
ii = ii + 1
|
ii = ii + 1
|
||||||
! x 2 to avoid doing integrals twice
|
! x 2 to avoid doing integrals twice
|
||||||
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
|
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
|
||||||
List_all_comb_b3_expo( ii) = tmp3
|
List_all_comb_b3_expo( ii) = tmp3
|
||||||
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
|
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
|
||||||
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
|
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
|
||||||
|
@ -36,16 +36,25 @@ END_PROVIDER
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
|
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater
|
! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater
|
||||||
!
|
!
|
||||||
! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2)
|
! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2)
|
||||||
!
|
!
|
||||||
! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2)
|
! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2)
|
||||||
END_DOC
|
END_DOC
|
||||||
expo_j_xmu(1) = 1.7477d0
|
|
||||||
expo_j_xmu(2) = 0.668662d0
|
implicit none
|
||||||
|
|
||||||
|
!expo_j_xmu(1) = 1.7477d0
|
||||||
|
!expo_j_xmu(2) = 0.668662d0
|
||||||
|
|
||||||
|
!expo_j_xmu(1) = 1.74766377595541d0
|
||||||
|
!expo_j_xmu(2) = 0.668719925486403d0
|
||||||
|
|
||||||
|
expo_j_xmu(1) = 1.74770446934522d0
|
||||||
|
expo_j_xmu(2) = 0.668659706559979d0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -9,19 +9,19 @@ program bi_ort_ints
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
!my_n_pt_r_grid = 10
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
!my_n_pt_a_grid = 14
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
my_n_pt_r_grid = 30
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
my_n_pt_a_grid = 50
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
! call test_3e
|
! call test_3e
|
||||||
! call test_5idx
|
! call test_5idx
|
||||||
! call test_5idx2
|
! call test_5idx2
|
||||||
!call test_4idx
|
call test_4idx()
|
||||||
call test_4idx2()
|
call test_4idx_n4()
|
||||||
call test_5idx2
|
!call test_4idx2()
|
||||||
call test_5idx
|
!call test_5idx2
|
||||||
|
!call test_5idx
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine test_5idx2
|
subroutine test_5idx2
|
||||||
@ -211,13 +211,138 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine test_4idx_n4()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision :: accu, contrib, new, ref, thr
|
||||||
|
|
||||||
|
thr = 1d-10
|
||||||
|
|
||||||
|
PROVIDE three_e_4_idx_direct_bi_ort_old
|
||||||
|
PROVIDE three_e_4_idx_direct_bi_ort_n4
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i)
|
||||||
|
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem in three_e_4_idx_direct_bi_ort_n4'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
PROVIDE three_e_4_idx_exch13_bi_ort_old
|
||||||
|
PROVIDE three_e_4_idx_exch13_bi_ort_n4
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i)
|
||||||
|
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem in three_e_4_idx_exch13_bi_ort_n4'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
|
||||||
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_n4
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i)
|
||||||
|
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
PROVIDE three_e_4_idx_exch23_bi_ort_old
|
||||||
|
PROVIDE three_e_4_idx_exch23_bi_ort_n4
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i)
|
||||||
|
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem in three_e_4_idx_exch23_bi_ort_n4'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine test_4idx()
|
subroutine test_4idx()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, k, l
|
integer :: i, j, k, l
|
||||||
double precision :: accu, contrib, new, ref, thr
|
double precision :: accu, contrib, new, ref, thr
|
||||||
|
|
||||||
thr = 1d-5
|
thr = 1d-10
|
||||||
|
|
||||||
PROVIDE three_e_4_idx_direct_bi_ort_old
|
PROVIDE three_e_4_idx_direct_bi_ort_old
|
||||||
PROVIDE three_e_4_idx_direct_bi_ort
|
PROVIDE three_e_4_idx_direct_bi_ort
|
||||||
@ -275,34 +400,6 @@ subroutine test_4idx()
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
! PROVIDE three_e_4_idx_exch12_bi_ort_old
|
|
||||||
! PROVIDE three_e_4_idx_exch12_bi_ort
|
|
||||||
!
|
|
||||||
! accu = 0.d0
|
|
||||||
! do i = 1, mo_num
|
|
||||||
! do j = 1, mo_num
|
|
||||||
! do k = 1, mo_num
|
|
||||||
! do l = 1, mo_num
|
|
||||||
!
|
|
||||||
! new = three_e_4_idx_exch12_bi_ort (l,k,j,i)
|
|
||||||
! ref = three_e_4_idx_exch12_bi_ort_old(l,k,j,i)
|
|
||||||
! contrib = dabs(new - ref)
|
|
||||||
! accu += contrib
|
|
||||||
! if(contrib .gt. thr) then
|
|
||||||
! print*, ' problem in three_e_4_idx_exch12_bi_ort'
|
|
||||||
! print*, l, k, j, i
|
|
||||||
! print*, ref, new, contrib
|
|
||||||
! stop
|
|
||||||
! endif
|
|
||||||
!
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! print*, ' accu on three_e_4_idx_exch12_bi_ort = ', accu / dble(mo_num)**4
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
|
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
|
||||||
PROVIDE three_e_4_idx_cycle_1_bi_ort
|
PROVIDE three_e_4_idx_cycle_1_bi_ort
|
||||||
|
|
||||||
@ -331,34 +428,6 @@ subroutine test_4idx()
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
! PROVIDE three_e_4_idx_cycle_2_bi_ort_old
|
|
||||||
! PROVIDE three_e_4_idx_cycle_2_bi_ort
|
|
||||||
!
|
|
||||||
! accu = 0.d0
|
|
||||||
! do i = 1, mo_num
|
|
||||||
! do j = 1, mo_num
|
|
||||||
! do k = 1, mo_num
|
|
||||||
! do l = 1, mo_num
|
|
||||||
!
|
|
||||||
! new = three_e_4_idx_cycle_2_bi_ort (l,k,j,i)
|
|
||||||
! ref = three_e_4_idx_cycle_2_bi_ort_old(l,k,j,i)
|
|
||||||
! contrib = dabs(new - ref)
|
|
||||||
! accu += contrib
|
|
||||||
! if(contrib .gt. thr) then
|
|
||||||
! print*, ' problem in three_e_4_idx_cycle_2_bi_ort'
|
|
||||||
! print*, l, k, j, i
|
|
||||||
! print*, ref, new, contrib
|
|
||||||
! stop
|
|
||||||
! endif
|
|
||||||
!
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! print*, ' accu on three_e_4_idx_cycle_2_bi_ort = ', accu / dble(mo_num)**4
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
PROVIDE three_e_4_idx_exch23_bi_ort_old
|
PROVIDE three_e_4_idx_exch23_bi_ort_old
|
||||||
PROVIDE three_e_4_idx_exch23_bi_ort
|
PROVIDE three_e_4_idx_exch23_bi_ort
|
||||||
|
|
||||||
|
@ -6,7 +6,7 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
|
|||||||
implicit none
|
implicit none
|
||||||
integer :: i, j
|
integer :: i, j
|
||||||
|
|
||||||
ao_one_e_integrals_tc_tot = ao_one_e_integrals
|
ao_one_e_integrals_tc_tot = ao_one_e_integrals
|
||||||
|
|
||||||
!provide j1b_type
|
!provide j1b_type
|
||||||
|
|
||||||
|
@ -140,8 +140,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
FREE int2_grad1_u12_ao
|
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
@ -225,6 +223,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
|
|||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, ipoint
|
integer :: i, j, ipoint
|
||||||
|
|
||||||
|
PROVIDE int2_grad1_u12_ao
|
||||||
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
|
@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
|
|||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
double precision :: integral, wall1, wall0
|
double precision :: integral, wall1, wall0
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_3_idx_direct_bi_ort = 0.d0
|
three_e_3_idx_direct_bi_ort = 0.d0
|
||||||
print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
|
print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
@ -125,6 +127,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
|
|||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
double precision :: integral, wall1, wall0
|
double precision :: integral, wall1, wall0
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_3_idx_cycle_2_bi_ort = 0.d0
|
three_e_3_idx_cycle_2_bi_ort = 0.d0
|
||||||
print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...'
|
print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
@ -179,6 +183,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
|
|||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
double precision :: integral, wall1, wall0
|
double precision :: integral, wall1, wall0
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_3_idx_exch23_bi_ort = 0.d0
|
three_e_3_idx_exch23_bi_ort = 0.d0
|
||||||
print*,'Providing the three_e_3_idx_exch23_bi_ort ...'
|
print*,'Providing the three_e_3_idx_exch23_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
@ -233,6 +239,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
|
|||||||
integer :: i,j,m
|
integer :: i,j,m
|
||||||
double precision :: integral, wall1, wall0
|
double precision :: integral, wall1, wall0
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_3_idx_exch13_bi_ort = 0.d0
|
three_e_3_idx_exch13_bi_ort = 0.d0
|
||||||
print *, ' Providing the three_e_3_idx_exch13_bi_ort ...'
|
print *, ' Providing the three_e_3_idx_exch13_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
@ -287,6 +295,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
|
|||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
double precision :: integral, wall1, wall0
|
double precision :: integral, wall1, wall0
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_3_idx_exch12_bi_ort = 0.d0
|
three_e_3_idx_exch12_bi_ort = 0.d0
|
||||||
print *, ' Providing the three_e_3_idx_exch12_bi_ort ...'
|
print *, ' Providing the three_e_3_idx_exch12_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
|
@ -3,9 +3,8 @@
|
|||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
!
|
!
|
||||||
@ -13,28 +12,25 @@
|
|||||||
!
|
!
|
||||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
! = three_e_4_idx_exch13_bi_ort (j,m,k,i)
|
|
||||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
||||||
! = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
|
|
||||||
!
|
!
|
||||||
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
!
|
!
|
||||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
||||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
||||||
|
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
||||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: ipoint, i, j, k, l, m
|
integer :: ipoint, i, j, k, m, n
|
||||||
double precision :: wall1, wall0
|
double precision :: wall1, wall0
|
||||||
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
|
double precision :: tmp_loc_1, tmp_loc_2
|
||||||
double precision, allocatable :: tmp_4d(:,:,:,:)
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||||
double precision, allocatable :: tmp4(:,:,:)
|
double precision, allocatable :: tmp_2d(:,:)
|
||||||
double precision, allocatable :: tmp5(:,:)
|
double precision, allocatable :: tmp_aux_1(:,:,:), tmp_aux_2(:,:)
|
||||||
double precision, allocatable :: tmp_3d(:,:,:)
|
|
||||||
|
|
||||||
print *, ' Providing the three_e_4_idx_bi_ort ...'
|
print *, ' Providing the three_e_4_idx_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
@ -42,324 +38,188 @@
|
|||||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
|
||||||
|
|
||||||
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
! to reduce the number of operations
|
||||||
|
allocate(tmp_aux_1(n_points_final_grid,4,mo_num))
|
||||||
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
allocate(tmp_aux_2(n_points_final_grid,mo_num))
|
||||||
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
|
|
||||||
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, l, ipoint) &
|
!$OMP PRIVATE (n, ipoint) &
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
!$OMP tmp1, tmp2, tmp3)
|
!$OMP tmp_aux_1, tmp_aux_2)
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
|
|
||||||
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
|
||||||
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
|
||||||
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
|
||||||
|
|
||||||
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
|
|
||||||
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp1)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_4d(m,i,j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, l, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp1)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
|
||||||
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
|
||||||
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp2)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_4d(m,k,j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp1, 3*n_points_final_grid, tmp3, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp3)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, l, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp1)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp1)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_direct_bi_ort(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
deallocate(tmp_4d)
|
|
||||||
|
|
||||||
|
|
||||||
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
|
||||||
allocate(tmp5(n_points_final_grid,mo_num))
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
||||||
!$OMP final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp5)
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do i = 1, mo_num
|
do n = 1, mo_num
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
|
tmp_aux_1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp_aux_1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp_aux_1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp_aux_1(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) * final_weight_at_r_vector(ipoint)
|
||||||
|
|
||||||
|
tmp_aux_2(ipoint,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
allocate(tmp_2d(mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,4,mo_num))
|
||||||
|
allocate(tmp2(n_points_final_grid,4,mo_num))
|
||||||
|
|
||||||
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
|
! loops approach to break the O(N^4) scaling in memory
|
||||||
|
do k = 1, mo_num
|
||||||
do m = 1, mo_num
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, k, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, &
|
|
||||||
!$OMP tmp4)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do k = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
|
|
||||||
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
|
!$OMP PARALLEL &
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
|
!$OMP DEFAULT (NONE) &
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
|
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
|
||||||
enddo
|
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp_aux_2, tmp1)
|
||||||
|
!$OMP DO
|
||||||
|
do n = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmp_loc_2 = tmp_aux_2(ipoint,n)
|
||||||
|
|
||||||
|
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
|
||||||
|
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
|
||||||
|
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
|
||||||
|
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
|
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
|
||||||
, tmp5, n_points_final_grid, tmp4, n_points_final_grid &
|
, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
|
||||||
, 0.d0, tmp_3d, mo_num)
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
!$OMP PARALLEL DO PRIVATE(j,m)
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (j, k, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp4)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
|
|
||||||
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
|
|
||||||
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
|
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
|
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
|
|
||||||
, tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid &
|
|
||||||
, 0.d0, tmp_3d, mo_num*mo_num)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate(tmp5)
|
|
||||||
deallocate(tmp_3d)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do i = 1, mo_num
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (m, j, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, i, &
|
|
||||||
!$OMP mos_r_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp4)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do m = 1, mo_num
|
do m = 1, mo_num
|
||||||
do ipoint = 1, n_points_final_grid
|
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
|
|
||||||
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
!$OMP PARALLEL &
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
!$OMP DEFAULT (NONE) &
|
||||||
enddo
|
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp1, tmp2)
|
||||||
|
!$OMP DO
|
||||||
|
do n = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
|
||||||
|
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
|
||||||
|
|
||||||
|
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
|
||||||
|
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
|
||||||
|
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
|
||||||
|
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
|
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
|
||||||
, tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid &
|
, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
|
||||||
, 1.d0, three_e_4_idx_cycle_1_bi_ort(1,1,1,i), mo_num*mo_num)
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
enddo
|
!$OMP PARALLEL DO PRIVATE(j,m)
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
deallocate(tmp4)
|
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(j,m)
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
enddo ! i
|
||||||
! do i = 1, mo_num
|
|
||||||
! do k = 1, mo_num
|
do j = 1, mo_num
|
||||||
! do j = 1, mo_num
|
|
||||||
! do m = 1, mo_num
|
!$OMP PARALLEL &
|
||||||
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort (j,m,k,i)
|
!$OMP DEFAULT (NONE) &
|
||||||
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
|
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
|
||||||
! enddo
|
!$OMP SHARED (mo_num, n_points_final_grid, j, k, &
|
||||||
! enddo
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
! enddo
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
! enddo
|
!$OMP tmp1, tmp2)
|
||||||
! !$OMP END PARALLEL DO
|
!$OMP DO
|
||||||
|
do n = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp_loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,n)
|
||||||
|
tmp_loc_2 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,j)
|
||||||
|
|
||||||
|
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,j,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,j,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,j,n) * tmp_loc_2
|
||||||
|
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * int2_grad1_u12_bimo_t(ipoint,1,j,n) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,n,j) * int2_grad1_u12_bimo_t(ipoint,2,j,n) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,n,j) * int2_grad1_u12_bimo_t(ipoint,3,j,n)
|
||||||
|
|
||||||
|
tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
|
||||||
|
tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
|
||||||
|
tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
|
||||||
|
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
enddo ! j
|
||||||
|
enddo !k
|
||||||
|
|
||||||
|
deallocate(tmp_2d)
|
||||||
|
deallocate(tmp1)
|
||||||
|
deallocate(tmp2)
|
||||||
|
deallocate(tmp_aux_1)
|
||||||
|
deallocate(tmp_aux_2)
|
||||||
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
@ -370,115 +230,3 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
||||||
!
|
|
||||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
||||||
!
|
|
||||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k, l, m, ipoint
|
|
||||||
double precision :: wall1, wall0
|
|
||||||
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
|
|
||||||
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
|
|
||||||
|
|
||||||
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
|
|
||||||
call wall_time(wall0)
|
|
||||||
|
|
||||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
||||||
|
|
||||||
|
|
||||||
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
|
|
||||||
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, l, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp5, tmp6)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
|
|
||||||
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
|
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
|
|
||||||
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
|
|
||||||
|
|
||||||
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
|
|
||||||
, tmp5, n_points_final_grid, tmp6, n_points_final_grid &
|
|
||||||
, 0.d0, three_e_4_idx_exch23_bi_ort, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp5)
|
|
||||||
deallocate(tmp6)
|
|
||||||
|
|
||||||
|
|
||||||
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
|
||||||
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, l, ipoint) &
|
|
||||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
|
||||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
||||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
||||||
!$OMP tmp1)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
|
||||||
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
|
|
||||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
|
||||||
|
|
||||||
deallocate(tmp1)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_4_idx_exch23_bi_ort(m,j,k,i) = three_e_4_idx_exch23_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
deallocate(tmp_4d)
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
|
|
||||||
call print_memory_usage()
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
|
486
src/bi_ort_ints/three_body_ijmk_n4.irp.f
Normal file
486
src/bi_ort_ints/three_body_ijmk_n4.irp.f
Normal file
@ -0,0 +1,486 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
|
||||||
|
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
||||||
|
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
||||||
|
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: ipoint, i, j, k, l, m
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp_4d(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp4(:,:,:)
|
||||||
|
double precision, allocatable :: tmp5(:,:)
|
||||||
|
double precision, allocatable :: tmp_3d(:,:,:)
|
||||||
|
|
||||||
|
print *, ' Providing the O(N^4) three_e_4_idx_bi_ort ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
|
||||||
|
|
||||||
|
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, l, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp1, tmp2, tmp3)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||||
|
|
||||||
|
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = -tmp_4d(m,i,j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, l, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp1)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||||
|
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
|
||||||
|
deallocate(tmp2)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_4d(m,k,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp3(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp3)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, l, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp1)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp1)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
deallocate(tmp_4d)
|
||||||
|
|
||||||
|
|
||||||
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
||||||
|
allocate(tmp5(n_points_final_grid,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp5)
|
||||||
|
!$OMP DO
|
||||||
|
do i = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
do m = 1, mo_num
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, k, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, &
|
||||||
|
!$OMP tmp4)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, tmp5(1,1), n_points_final_grid, tmp4(1,1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (j, k, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp4)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
|
||||||
|
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(tmp5)
|
||||||
|
deallocate(tmp_3d)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (m, j, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, i, &
|
||||||
|
!$OMP mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp4)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
|
||||||
|
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
|
||||||
|
, tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(tmp4)
|
||||||
|
|
||||||
|
|
||||||
|
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
! do i = 1, mo_num
|
||||||
|
! do k = 1, mo_num
|
||||||
|
! do j = 1, mo_num
|
||||||
|
! do m = 1, mo_num
|
||||||
|
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
|
||||||
|
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! !$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for O(N^4) three_e_4_idx_bi_ort', wall1 - wall0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l, m, ipoint
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
|
||||||
|
|
||||||
|
print *, ' Providing the O(N^4) three_e_4_idx_exch23_bi_ort_n4 ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
|
||||||
|
|
||||||
|
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
|
||||||
|
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, l, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp5, tmp6)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
|
||||||
|
|
||||||
|
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
|
||||||
|
, tmp5(1,1,1), n_points_final_grid, tmp6(1,1,1), n_points_final_grid &
|
||||||
|
, 0.d0, three_e_4_idx_exch23_bi_ort_n4(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp5)
|
||||||
|
deallocate(tmp6)
|
||||||
|
|
||||||
|
|
||||||
|
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, l, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp1)
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp1)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
deallocate(tmp_4d)
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for O(N^4) three_e_4_idx_exch23_bi_ort_n4', wall1 - wall0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
@ -80,6 +80,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
FREE ao_tc_int_chemist
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
@ -128,69 +130,99 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
|||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, k, l, m, n, p, q
|
integer :: i, j, k, l, m, n, p, q
|
||||||
double precision, allocatable :: mo_tmp_1(:,:,:,:), mo_tmp_2(:,:,:,:)
|
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
|
||||||
|
|
||||||
allocate(mo_tmp_1(mo_num,ao_num,ao_num,ao_num))
|
PROVIDE mo_r_coef mo_l_coef
|
||||||
mo_tmp_1 = 0.d0
|
|
||||||
|
|
||||||
do m = 1, ao_num
|
allocate(a2(ao_num,ao_num,ao_num,mo_num))
|
||||||
do p = 1, ao_num
|
|
||||||
do n = 1, ao_num
|
|
||||||
do q = 1, ao_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
! (k n|p m) = sum_q c_qk * (q n|p m)
|
|
||||||
mo_tmp_1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
allocate(mo_tmp_2(mo_num,mo_num,ao_num,ao_num))
|
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
||||||
mo_tmp_2 = 0.d0
|
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||||
|
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
|
||||||
|
|
||||||
do m = 1, ao_num
|
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
||||||
do p = 1, ao_num
|
|
||||||
do n = 1, ao_num
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
! (k i|p m) = sum_n c_ni * (k n|p m)
|
|
||||||
mo_tmp_2(k,i,p,m) += mo_r_coef_transp(i,n) * mo_tmp_1(k,n,p,m)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate(mo_tmp_1)
|
|
||||||
|
|
||||||
allocate(mo_tmp_1(mo_num,mo_num,mo_num,ao_num))
|
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
mo_tmp_1 = 0.d0
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||||
do m = 1, ao_num
|
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
|
||||||
do p = 1, ao_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
mo_tmp_1(k,i,l,m) += mo_l_coef_transp(l,p) * mo_tmp_2(k,i,p,m)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate(mo_tmp_2)
|
|
||||||
|
|
||||||
mo_bi_ortho_tc_two_e_chemist = 0.d0
|
deallocate(a2)
|
||||||
do m = 1, ao_num
|
allocate(a2(ao_num,mo_num,mo_num,mo_num))
|
||||||
do j = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
do i = 1, mo_num
|
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||||
do k = 1, mo_num
|
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
|
||||||
mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * mo_tmp_1(k,i,l,m)
|
|
||||||
enddo
|
deallocate(a1)
|
||||||
enddo
|
|
||||||
enddo
|
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
enddo
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||||
enddo
|
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
|
||||||
deallocate(mo_tmp_1)
|
|
||||||
|
deallocate(a2)
|
||||||
|
|
||||||
|
|
||||||
|
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
|
||||||
|
!a1 = 0.d0
|
||||||
|
|
||||||
|
!do m = 1, ao_num
|
||||||
|
! do p = 1, ao_num
|
||||||
|
! do n = 1, ao_num
|
||||||
|
! do q = 1, ao_num
|
||||||
|
! do k = 1, mo_num
|
||||||
|
! ! (k n|p m) = sum_q c_qk * (q n|p m)
|
||||||
|
! a1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!enddo
|
||||||
|
|
||||||
|
!allocate(a2(mo_num,mo_num,ao_num,ao_num))
|
||||||
|
!a2 = 0.d0
|
||||||
|
|
||||||
|
!do m = 1, ao_num
|
||||||
|
! do p = 1, ao_num
|
||||||
|
! do n = 1, ao_num
|
||||||
|
! do i = 1, mo_num
|
||||||
|
! do k = 1, mo_num
|
||||||
|
! ! (k i|p m) = sum_n c_ni * (k n|p m)
|
||||||
|
! a2(k,i,p,m) += mo_r_coef_transp(i,n) * a1(k,n,p,m)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!enddo
|
||||||
|
!deallocate(a1)
|
||||||
|
|
||||||
|
!allocate(a1(mo_num,mo_num,mo_num,ao_num))
|
||||||
|
!a1 = 0.d0
|
||||||
|
!do m = 1, ao_num
|
||||||
|
! do p = 1, ao_num
|
||||||
|
! do l = 1, mo_num
|
||||||
|
! do i = 1, mo_num
|
||||||
|
! do k = 1, mo_num
|
||||||
|
! a1(k,i,l,m) += mo_l_coef_transp(l,p) * a2(k,i,p,m)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!enddo
|
||||||
|
!deallocate(a2)
|
||||||
|
|
||||||
|
!mo_bi_ortho_tc_two_e_chemist = 0.d0
|
||||||
|
!do m = 1, ao_num
|
||||||
|
! do j = 1, mo_num
|
||||||
|
! do l = 1, mo_num
|
||||||
|
! do i = 1, mo_num
|
||||||
|
! do k = 1, mo_num
|
||||||
|
! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * a1(k,i,l,m)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!enddo
|
||||||
|
!deallocate(a1)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -209,6 +241,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
|
|||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, k, l
|
integer :: i, j, k, l
|
||||||
|
|
||||||
|
PROVIDE mo_bi_ortho_tc_two_e_chemist
|
||||||
|
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
@ -220,56 +254,62 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
FREE mo_bi_ortho_tc_two_e_chemist
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num) ]
|
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
|
||||||
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num) ]
|
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
|
||||||
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num) ]
|
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num)]
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! mo_bi_ortho_tc_two_e_jj(i,j) = J_ij = <ji|W-K|ji>
|
! mo_bi_ortho_tc_two_e_jj(i,j) = J_ij = <ji|W-K|ji>
|
||||||
! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji>
|
! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji>
|
||||||
! mo_bi_ortho_tc_two_e_jj_anti(i,j) = J_ij - K_ij
|
! mo_bi_ortho_tc_two_e_jj_anti(i,j) = J_ij - K_ij
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
implicit none
|
||||||
double precision :: get_two_e_integral
|
integer :: i, j
|
||||||
|
|
||||||
mo_bi_ortho_tc_two_e_jj = 0.d0
|
mo_bi_ortho_tc_two_e_jj = 0.d0
|
||||||
mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
|
mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
|
||||||
|
|
||||||
do i=1,mo_num
|
do i = 1, mo_num
|
||||||
do j=1,mo_num
|
do j = 1, mo_num
|
||||||
mo_bi_ortho_tc_two_e_jj(i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
|
mo_bi_ortho_tc_two_e_jj(i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
|
||||||
mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i)
|
mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i)
|
||||||
mo_bi_ortho_tc_two_e_jj_anti(i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
|
mo_bi_ortho_tc_two_e_jj_anti(i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals, (mo_num,mo_num, mo_num)]
|
! ---
|
||||||
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals,(mo_num,mo_num, mo_num)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! tc_2e_3idx_coulomb_integrals(j,k,i) = <jk|ji>
|
|
||||||
!
|
|
||||||
! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k,l
|
|
||||||
double precision :: get_two_e_integral
|
|
||||||
double precision :: integral
|
|
||||||
|
|
||||||
do i = 1, mo_num
|
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals , (mo_num,mo_num,mo_num)]
|
||||||
do k = 1, mo_num
|
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals, (mo_num,mo_num,mo_num)]
|
||||||
do j = 1, mo_num
|
|
||||||
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
|
BEGIN_DOC
|
||||||
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
|
! tc_2e_3idx_coulomb_integrals (j,k,i) = <jk|ji>
|
||||||
enddo
|
! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
|
||||||
|
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
@ -136,6 +136,7 @@ BEGIN_PROVIDER [ double precision, mo_r_coef, (ao_num, mo_num) ]
|
|||||||
mo_r_coef(j,i) = mo_coef(j,i)
|
mo_r_coef(j,i) = mo_coef(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
@ -191,6 +192,7 @@ BEGIN_PROVIDER [ double precision, mo_l_coef, (ao_num, mo_num) ]
|
|||||||
mo_l_coef(j,i) = mo_coef(j,i)
|
mo_l_coef(j,i) = mo_coef(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -1,47 +1,54 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine run_stochastic_cipsi
|
subroutine run_stochastic_cipsi
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
integer :: i, j, k, ndet
|
||||||
! Selected Full Configuration Interaction with Stochastic selection and PT2.
|
integer :: to_select
|
||||||
END_DOC
|
logical :: print_pt2
|
||||||
integer :: i,j,k,ndet
|
logical :: has
|
||||||
double precision, allocatable :: zeros(:)
|
type(pt2_type) :: pt2_data, pt2_data_err
|
||||||
integer :: to_select
|
double precision :: rss
|
||||||
type(pt2_type) :: pt2_data, pt2_data_err
|
double precision :: correlation_energy_ratio, E_denom, E_tc, norm
|
||||||
logical, external :: qp_stop
|
double precision :: hf_energy_ref
|
||||||
logical :: print_pt2
|
double precision :: relative_error
|
||||||
|
double precision, allocatable :: ept2(:), pt1(:), extrap_energy(:)
|
||||||
|
double precision, allocatable :: zeros(:)
|
||||||
|
|
||||||
double precision :: rss
|
logical, external :: qp_stop
|
||||||
double precision, external :: memory_of_double
|
double precision, external :: memory_of_double
|
||||||
double precision :: correlation_energy_ratio,E_denom,E_tc,norm
|
|
||||||
double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:)
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
PROVIDE H_apply_buffer_allocated distributed_davidson
|
PROVIDE H_apply_buffer_allocated distributed_davidson
|
||||||
|
|
||||||
print*,'Diagonal elements of the Fock matrix '
|
print*, ' Diagonal elements of the Fock matrix '
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
|
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
N_iter = 1
|
N_iter = 1
|
||||||
threshold_generators = 1.d0
|
threshold_generators = 1.d0
|
||||||
SOFT_TOUCH threshold_generators
|
SOFT_TOUCH threshold_generators
|
||||||
|
|
||||||
rss = memory_of_double(N_states)*4.d0
|
rss = memory_of_double(N_states)*4.d0
|
||||||
call check_mem(rss,irp_here)
|
call check_mem(rss, irp_here)
|
||||||
|
|
||||||
allocate (zeros(N_states))
|
allocate(zeros(N_states))
|
||||||
call pt2_alloc(pt2_data, N_states)
|
call pt2_alloc(pt2_data, N_states)
|
||||||
call pt2_alloc(pt2_data_err, N_states)
|
call pt2_alloc(pt2_data_err, N_states)
|
||||||
|
|
||||||
double precision :: hf_energy_ref
|
relative_error = PT2_relative_error
|
||||||
logical :: has
|
|
||||||
double precision :: relative_error
|
|
||||||
|
|
||||||
relative_error=PT2_relative_error
|
zeros = 0.d0
|
||||||
|
pt2_data % pt2 = -huge(1.e0)
|
||||||
zeros = 0.d0
|
pt2_data % rpt2 = -huge(1.e0)
|
||||||
pt2_data % pt2 = -huge(1.e0)
|
pt2_data % overlap = 0.d0
|
||||||
pt2_data % rpt2 = -huge(1.e0)
|
|
||||||
pt2_data % overlap= 0.d0
|
|
||||||
pt2_data % variance = huge(1.e0)
|
pt2_data % variance = huge(1.e0)
|
||||||
|
|
||||||
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
|
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
|
||||||
@ -49,7 +56,7 @@ subroutine run_stochastic_cipsi
|
|||||||
! call make_s2_eigenfunction
|
! call make_s2_eigenfunction
|
||||||
! endif
|
! endif
|
||||||
print_pt2 = .False.
|
print_pt2 = .False.
|
||||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||||
! call routine_save_right
|
! call routine_save_right
|
||||||
|
|
||||||
|
|
||||||
@ -74,14 +81,12 @@ subroutine run_stochastic_cipsi
|
|||||||
! soft_touch thresh_it_dav
|
! soft_touch thresh_it_dav
|
||||||
|
|
||||||
print_pt2 = .True.
|
print_pt2 = .True.
|
||||||
do while ( &
|
do while( (N_det < N_det_max) .and. &
|
||||||
(N_det < N_det_max) .and. &
|
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max))
|
||||||
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) &
|
|
||||||
)
|
|
||||||
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
|
|
||||||
print*,pt2_max
|
|
||||||
write(*,'(A)') '--------------------------------------------------------------------------------'
|
|
||||||
|
|
||||||
|
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
|
||||||
|
print*,pt2_max
|
||||||
|
write(*,'(A)') '--------------------------------------------------------------------------------'
|
||||||
|
|
||||||
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
||||||
to_select = max(N_states_diag, to_select)
|
to_select = max(N_states_diag, to_select)
|
||||||
@ -94,8 +99,7 @@ subroutine run_stochastic_cipsi
|
|||||||
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
||||||
! stop
|
! stop
|
||||||
|
|
||||||
call print_summary(psi_energy_with_nucl_rep, &
|
call print_summary(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
||||||
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
|
|
||||||
|
|
||||||
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
|
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
|
||||||
|
|
||||||
@ -109,13 +113,13 @@ subroutine run_stochastic_cipsi
|
|||||||
! Add selected determinants
|
! Add selected determinants
|
||||||
call copy_H_apply_buffer_to_wf_tc()
|
call copy_H_apply_buffer_to_wf_tc()
|
||||||
|
|
||||||
PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
PROVIDE psi_det_sorted_tc
|
PROVIDE psi_det_sorted_tc
|
||||||
|
|
||||||
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
||||||
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
||||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||||
! stop
|
! stop
|
||||||
if (qp_stop()) exit
|
if (qp_stop()) exit
|
||||||
enddo
|
enddo
|
||||||
|
@ -343,7 +343,7 @@ subroutine davidson_general_diag_dressed_ext_rout_nonsym_b1space(u_in, H_jj, Dre
|
|||||||
if(lambda_tmp .lt. 0.7d0) then
|
if(lambda_tmp .lt. 0.7d0) then
|
||||||
print *, ' very small overlap ...', l, i_omax(l)
|
print *, ' very small overlap ...', l, i_omax(l)
|
||||||
print *, ' max overlap = ', lambda_tmp
|
print *, ' max overlap = ', lambda_tmp
|
||||||
stop
|
!stop
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if(i_omax(l) .ne. l) then
|
if(i_omax(l) .ne. l) then
|
||||||
|
@ -342,7 +342,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
|
|||||||
if(lambda_tmp .lt. 0.7d0) then
|
if(lambda_tmp .lt. 0.7d0) then
|
||||||
print *, ' very small overlap ...', l, i_omax(l)
|
print *, ' very small overlap ...', l, i_omax(l)
|
||||||
print *, ' max overlap = ', lambda_tmp
|
print *, ' max overlap = ', lambda_tmp
|
||||||
stop
|
!stop
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if(i_omax(l) .ne. l) then
|
if(i_omax(l) .ne. l) then
|
||||||
|
@ -1,53 +1,64 @@
|
|||||||
|
|
||||||
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
|
! ---
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
|
||||||
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
|
||||||
END_DOC
|
BEGIN_DOC
|
||||||
integer :: i,j
|
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
||||||
double precision :: aos_array(ao_num), r(3)
|
END_DOC
|
||||||
!$OMP PARALLEL DO &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
implicit none
|
||||||
!$OMP PRIVATE (i,r,aos_array,j) &
|
integer :: i, j
|
||||||
!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
|
double precision :: tmp_array(ao_num), r(3)
|
||||||
do i = 1, n_points_final_grid
|
|
||||||
r(1) = final_grid_points(1,i)
|
!$OMP PARALLEL DO &
|
||||||
r(2) = final_grid_points(2,i)
|
!$OMP DEFAULT (NONE) &
|
||||||
r(3) = final_grid_points(3,i)
|
!$OMP PRIVATE (i,r,tmp_array,j) &
|
||||||
call give_all_aos_at_r(r,aos_array)
|
!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
|
||||||
do j = 1, ao_num
|
do i = 1, n_points_final_grid
|
||||||
aos_in_r_array(j,i) = aos_array(j)
|
r(1) = final_grid_points(1,i)
|
||||||
|
r(2) = final_grid_points(2,i)
|
||||||
|
r(3) = final_grid_points(3,i)
|
||||||
|
call give_all_aos_at_r(r, tmp_array)
|
||||||
|
do j = 1, ao_num
|
||||||
|
aos_in_r_array(j,i) = tmp_array(j)
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
!$OMP END PARALLEL DO
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
|
BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j
|
|
||||||
double precision :: aos_array(ao_num), r(3)
|
implicit none
|
||||||
do i = 1, n_points_final_grid
|
integer :: i, j
|
||||||
do j = 1, ao_num
|
double precision :: aos_array(ao_num), r(3)
|
||||||
aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
|
|
||||||
|
do i = 1, n_points_final_grid
|
||||||
|
do j = 1, ao_num
|
||||||
|
aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
|
||||||
|
|
||||||
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||||
!
|
!
|
||||||
! k = 1 : x, k= 2, y, k 3, z
|
! k = 1 : x, k= 2, y, k 3, z
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
integer :: i,j,m
|
integer :: i,j,m
|
||||||
double precision :: aos_array(ao_num), r(3)
|
double precision :: aos_array(ao_num), r(3)
|
||||||
double precision :: aos_grad_array(3,ao_num)
|
double precision :: aos_grad_array(3,ao_num)
|
||||||
|
@ -1,21 +1,29 @@
|
|||||||
|
|
||||||
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
! ---
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(inout) :: ndet ! number of determinants from before
|
integer, intent(inout) :: ndet ! number of determinants from before
|
||||||
double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
|
double precision, intent(inout) :: E_tc, norm ! E and norm from previous wave function
|
||||||
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
||||||
logical, intent(in) :: print_pt2
|
logical, intent(in) :: print_pt2
|
||||||
BEGIN_DOC
|
integer :: i, j
|
||||||
! Replace the coefficients of the CI states by the coefficients of the
|
double precision :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2
|
||||||
! eigenstates of the CI matrix
|
|
||||||
END_DOC
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
integer :: i,j
|
|
||||||
double precision :: pt2_tmp,pt1_norm,rpt2_tmp,abs_pt2
|
pt2_tmp = pt2_data % pt2(1)
|
||||||
pt2_tmp = pt2_data % pt2(1)
|
abs_pt2 = pt2_data % variance(1)
|
||||||
abs_pt2 = pt2_data % variance(1)
|
pt1_norm = pt2_data % overlap(1,1)
|
||||||
pt1_norm = pt2_data % overlap(1,1)
|
rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)
|
||||||
rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)
|
|
||||||
print*,'*****'
|
print*,'*****'
|
||||||
print*,'New wave function information'
|
print*,'New wave function information'
|
||||||
print*,'N_det tc = ',N_det
|
print*,'N_det tc = ',N_det
|
||||||
@ -23,53 +31,61 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|||||||
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
||||||
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
||||||
print*,'*****'
|
print*,'*****'
|
||||||
if(print_pt2)then
|
|
||||||
print*,'*****'
|
if(print_pt2) then
|
||||||
print*,'previous wave function info'
|
print*,'*****'
|
||||||
print*,'norm(before) = ',norm
|
print*,'previous wave function info'
|
||||||
print*,'E(before) = ',E_tc
|
print*,'norm(before) = ',norm
|
||||||
print*,'PT1 norm = ',dsqrt(pt1_norm)
|
print*,'E(before) = ',E_tc
|
||||||
print*,'PT2 = ',pt2_tmp
|
print*,'PT1 norm = ',dsqrt(pt1_norm)
|
||||||
print*,'rPT2 = ',rpt2_tmp
|
print*,'PT2 = ',pt2_tmp
|
||||||
print*,'|PT2| = ',abs_pt2
|
print*,'rPT2 = ',rpt2_tmp
|
||||||
print*,'Positive PT2 = ',(pt2_tmp + abs_pt2)*0.5d0
|
print*,'|PT2| = ',abs_pt2
|
||||||
print*,'Negative PT2 = ',(pt2_tmp - abs_pt2)*0.5d0
|
print*,'Positive PT2 = ',(pt2_tmp + abs_pt2)*0.5d0
|
||||||
print*,'E(before) + PT2 = ',E_tc + pt2_tmp/norm
|
print*,'Negative PT2 = ',(pt2_tmp - abs_pt2)*0.5d0
|
||||||
print*,'E(before) +rPT2 = ',E_tc + rpt2_tmp/norm
|
print*,'E(before) + PT2 = ',E_tc + pt2_tmp/norm
|
||||||
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
|
print*,'E(before) +rPT2 = ',E_tc + rpt2_tmp/norm
|
||||||
print*,'*****'
|
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
|
||||||
|
print*,'*****'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
|
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
|
||||||
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
|
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
|
||||||
|
|
||||||
E_tc = eigval_right_tc_bi_orth(1)
|
E_tc = eigval_right_tc_bi_orth(1)
|
||||||
norm = norm_ground_left_right_bi_orth
|
norm = norm_ground_left_right_bi_orth
|
||||||
ndet = N_det
|
ndet = N_det
|
||||||
do j=1,N_states
|
do j = 1, N_states
|
||||||
do i=1,N_det
|
do i = 1, N_det
|
||||||
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
||||||
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
||||||
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
|
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
|
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
|
||||||
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
|
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
|
||||||
|
|
||||||
call save_tc_bi_ortho_wavefunction
|
call save_tc_bi_ortho_wavefunction()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
|
! ---
|
||||||
|
|
||||||
|
subroutine print_CI_dressed(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(inout) :: ndet ! number of determinants from before
|
integer, intent(inout) :: ndet ! number of determinants from before
|
||||||
double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
|
double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
|
||||||
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
||||||
logical, intent(in) :: print_pt2
|
logical, intent(in) :: print_pt2
|
||||||
BEGIN_DOC
|
integer :: i, j
|
||||||
! Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
! eigenstates of the CI matrix
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
print*,'*****'
|
print*,'*****'
|
||||||
print*,'New wave function information'
|
print*,'New wave function information'
|
||||||
print*,'N_det tc = ',N_det
|
print*,'N_det tc = ',N_det
|
||||||
@ -77,22 +93,25 @@ subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
|
|||||||
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
||||||
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
||||||
print*,'*****'
|
print*,'*****'
|
||||||
if(print_pt2)then
|
|
||||||
print*,'*****'
|
if(print_pt2) then
|
||||||
print*,'previous wave function info'
|
print*,'*****'
|
||||||
print*,'norm(before) = ',norm
|
print*,'previous wave function info'
|
||||||
print*,'E(before) = ',E_tc
|
print*,'norm(before) = ',norm
|
||||||
print*,'PT1 norm = ',dsqrt(pt2_data % overlap(1,1))
|
print*,'E(before) = ',E_tc
|
||||||
print*,'E(before) + PT2 = ',E_tc + (pt2_data % pt2(1))/norm
|
print*,'PT1 norm = ',dsqrt(pt2_data % overlap(1,1))
|
||||||
print*,'PT2 = ',pt2_data % pt2(1)
|
print*,'E(before) + PT2 = ',E_tc + (pt2_data % pt2(1))/norm
|
||||||
print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
|
print*,'PT2 = ',pt2_data % pt2(1)
|
||||||
print*,'*****'
|
print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
|
||||||
|
print*,'*****'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
E_tc = eigval_right_tc_bi_orth(1)
|
E_tc = eigval_right_tc_bi_orth(1)
|
||||||
norm = norm_ground_left_right_bi_orth
|
norm = norm_ground_left_right_bi_orth
|
||||||
ndet = N_det
|
ndet = N_det
|
||||||
do j=1,N_states
|
|
||||||
do i=1,N_det
|
do j = 1, N_states
|
||||||
|
do i = 1, N_det
|
||||||
psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
|
psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -100,3 +119,5 @@ subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
@ -1,5 +1,8 @@
|
|||||||
program fci
|
|
||||||
implicit none
|
! ---
|
||||||
|
|
||||||
|
program fci_tc_bi
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Selected Full Configuration Interaction with stochastic selection
|
! Selected Full Configuration Interaction with stochastic selection
|
||||||
! and PT2.
|
! and PT2.
|
||||||
@ -36,21 +39,27 @@ program fci
|
|||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
pruning = -1.d0
|
pruning = -1.d0
|
||||||
touch pruning
|
touch pruning
|
||||||
|
|
||||||
! pt2_relative_error = 0.01d0
|
! pt2_relative_error = 0.01d0
|
||||||
! touch pt2_relative_error
|
! touch pt2_relative_error
|
||||||
call run_cipsi_tc
|
|
||||||
|
call run_cipsi_tc()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine run_cipsi_tc
|
subroutine run_cipsi_tc()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -58,20 +67,21 @@ subroutine run_cipsi_tc
|
|||||||
|
|
||||||
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
||||||
|
|
||||||
if(elec_alpha_num+elec_beta_num .ge. 3) then
|
if((elec_alpha_num+elec_beta_num) .ge. 3) then
|
||||||
if(three_body_h_tc)then
|
if(three_body_h_tc) then
|
||||||
call provide_all_three_ints_bi_ortho()
|
call provide_all_three_ints_bi_ortho()
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
|
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
|
||||||
|
FREE int2_grad1_u12_bimo_transp
|
||||||
|
|
||||||
write(json_unit,json_array_open_fmt) 'fci_tc'
|
write(json_unit,json_array_open_fmt) 'fci_tc'
|
||||||
|
|
||||||
if (do_pt2) then
|
if(do_pt2) then
|
||||||
call run_stochastic_cipsi
|
call run_stochastic_cipsi()
|
||||||
else
|
else
|
||||||
call run_cipsi
|
call run_cipsi()
|
||||||
endif
|
endif
|
||||||
|
|
||||||
write(json_unit,json_dict_uopen_fmt)
|
write(json_unit,json_dict_uopen_fmt)
|
||||||
@ -83,13 +93,14 @@ subroutine run_cipsi_tc
|
|||||||
|
|
||||||
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
|
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
|
||||||
|
|
||||||
if(elec_alpha_num+elec_beta_num.ge.3)then
|
if((elec_alpha_num+elec_beta_num) .ge. 3) then
|
||||||
if(three_body_h_tc)then
|
if(three_body_h_tc) then
|
||||||
call provide_all_three_ints_bi_ortho
|
call provide_all_three_ints_bi_ortho()
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
|
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
|
||||||
|
FREE int2_grad1_u12_bimo_transp
|
||||||
|
|
||||||
call run_slave_cipsi
|
call run_slave_cipsi
|
||||||
|
|
||||||
|
@ -1,31 +1,42 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program tc_pt2_prog
|
program tc_pt2_prog
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
pruning = -1.d0
|
pruning = -1.d0
|
||||||
touch pruning
|
touch pruning
|
||||||
|
|
||||||
! pt2_relative_error = 0.01d0
|
! pt2_relative_error = 0.01d0
|
||||||
! touch pt2_relative_error
|
! touch pt2_relative_error
|
||||||
call run_pt2_tc
|
call run_pt2_tc()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine run_pt2_tc
|
subroutine run_pt2_tc()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
||||||
if(elec_alpha_num+elec_beta_num.ge.3)then
|
|
||||||
|
if(elec_alpha_num+elec_beta_num.ge.3) then
|
||||||
if(three_body_h_tc)then
|
if(three_body_h_tc)then
|
||||||
call provide_all_three_ints_bi_ortho
|
call provide_all_three_ints_bi_ortho()
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
! ---
|
|
||||||
|
|
||||||
call tc_pt2
|
|
||||||
|
|
||||||
|
call tc_pt2()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
@ -6,13 +6,9 @@ program debug_fit
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_r_grid = 30
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
!my_n_pt_r_grid = 100
|
|
||||||
!my_n_pt_a_grid = 170
|
|
||||||
!my_n_pt_r_grid = 150
|
|
||||||
!my_n_pt_a_grid = 194
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
PROVIDE mu_erf j1b_pen
|
PROVIDE mu_erf j1b_pen
|
||||||
|
@ -6,13 +6,9 @@ program debug_integ_jmu_modif
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
!my_n_pt_r_grid = 30
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
!my_n_pt_a_grid = 50
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
!my_n_pt_r_grid = 100
|
|
||||||
!my_n_pt_a_grid = 170
|
|
||||||
my_n_pt_r_grid = 150
|
|
||||||
my_n_pt_a_grid = 194
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
PROVIDE mu_erf j1b_pen
|
PROVIDE mu_erf j1b_pen
|
||||||
@ -27,12 +23,13 @@ program debug_integ_jmu_modif
|
|||||||
! call test_int2_grad1_u12_ao()
|
! call test_int2_grad1_u12_ao()
|
||||||
!
|
!
|
||||||
! call test_grad12_j12()
|
! call test_grad12_j12()
|
||||||
|
call test_tchint_rsdft()
|
||||||
! call test_u12sq_j1bsq()
|
! call test_u12sq_j1bsq()
|
||||||
! call test_u12_grad1_u12_j1b_grad1_j1b()
|
! call test_u12_grad1_u12_j1b_grad1_j1b()
|
||||||
! !call test_gradu_squared_u_ij_mu()
|
! !call test_gradu_squared_u_ij_mu()
|
||||||
|
|
||||||
!call test_vect_overlap_gauss_r12_ao()
|
!call test_vect_overlap_gauss_r12_ao()
|
||||||
call test_vect_overlap_gauss_r12_ao_with1s()
|
!call test_vect_overlap_gauss_r12_ao_with1s()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -47,22 +44,21 @@ subroutine test_v_ij_u_cst_mu_j1b()
|
|||||||
|
|
||||||
print*, ' test_v_ij_u_cst_mu_j1b ...'
|
print*, ' test_v_ij_u_cst_mu_j1b ...'
|
||||||
|
|
||||||
PROVIDE v_ij_u_cst_mu_j1b
|
PROVIDE v_ij_u_cst_mu_j1b_fit
|
||||||
|
|
||||||
eps_ij = 1d-3
|
eps_ij = 1d-3
|
||||||
acc_tot = 0.d0
|
acc_tot = 0.d0
|
||||||
normalz = 0.d0
|
normalz = 0.d0
|
||||||
|
|
||||||
!do ipoint = 1, 10
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
|
|
||||||
i_exc = v_ij_u_cst_mu_j1b(i,j,ipoint)
|
i_exc = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
|
||||||
i_num = num_v_ij_u_cst_mu_j1b(i,j,ipoint)
|
i_num = num_v_ij_u_cst_mu_j1b (i,j,ipoint)
|
||||||
acc_ij = dabs(i_exc - i_num)
|
acc_ij = dabs(i_exc - i_num)
|
||||||
if(acc_ij .gt. eps_ij) then
|
if(acc_ij .gt. eps_ij) then
|
||||||
print *, ' problem in v_ij_u_cst_mu_j1b on', i, j, ipoint
|
print *, ' problem in v_ij_u_cst_mu_j1b_fit on', i, j, ipoint
|
||||||
print *, ' analyt integ = ', i_exc
|
print *, ' analyt integ = ', i_exc
|
||||||
print *, ' numeri integ = ', i_num
|
print *, ' numeri integ = ', i_num
|
||||||
print *, ' diff = ', acc_ij
|
print *, ' diff = ', acc_ij
|
||||||
@ -473,6 +469,65 @@ end subroutine test_gradu_squared_u_ij_mu
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine test_tchint_rsdft()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, m, ipoint, jpoint
|
||||||
|
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
|
||||||
|
double precision :: x(3), y(3), dj_1(3), dj_2(3), dj_3(3)
|
||||||
|
|
||||||
|
print*, ' test rsdft_jastrow ...'
|
||||||
|
|
||||||
|
PROVIDE grad1_u12_num
|
||||||
|
|
||||||
|
eps_ij = 1d-4
|
||||||
|
acc_tot = 0.d0
|
||||||
|
normalz = 0.d0
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
x(1) = final_grid_points(1,ipoint)
|
||||||
|
x(2) = final_grid_points(2,ipoint)
|
||||||
|
x(3) = final_grid_points(3,ipoint)
|
||||||
|
|
||||||
|
do jpoint = 1, n_points_extra_final_grid
|
||||||
|
y(1) = final_grid_points_extra(1,jpoint)
|
||||||
|
y(2) = final_grid_points_extra(2,jpoint)
|
||||||
|
y(3) = final_grid_points_extra(3,jpoint)
|
||||||
|
|
||||||
|
dj_1(1) = grad1_u12_num(jpoint,ipoint,1)
|
||||||
|
dj_1(2) = grad1_u12_num(jpoint,ipoint,2)
|
||||||
|
dj_1(3) = grad1_u12_num(jpoint,ipoint,3)
|
||||||
|
|
||||||
|
call get_tchint_rsdft_jastrow(x, y, dj_2)
|
||||||
|
|
||||||
|
do m = 1, 3
|
||||||
|
i_exc = dj_1(m)
|
||||||
|
i_num = dj_2(m)
|
||||||
|
acc_ij = dabs(i_exc - i_num)
|
||||||
|
if(acc_ij .gt. eps_ij) then
|
||||||
|
print *, ' problem on', ipoint, jpoint, m
|
||||||
|
print *, ' x = ', x
|
||||||
|
print *, ' y = ', y
|
||||||
|
print *, ' exc, num, diff = ', i_exc, i_num, acc_ij
|
||||||
|
call grad1_jmu_modif_num(x, y, dj_3)
|
||||||
|
print *, ' check = ', dj_3(m)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
acc_tot += acc_ij
|
||||||
|
normalz += dabs(i_exc)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*, ' acc_tot = ', acc_tot
|
||||||
|
print*, ' normalz = ', normalz
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine test_tchint_rsdft
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine test_grad12_j12()
|
subroutine test_grad12_j12()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -484,7 +539,7 @@ subroutine test_grad12_j12()
|
|||||||
|
|
||||||
PROVIDE grad12_j12
|
PROVIDE grad12_j12
|
||||||
|
|
||||||
eps_ij = 1d-3
|
eps_ij = 1d-6
|
||||||
acc_tot = 0.d0
|
acc_tot = 0.d0
|
||||||
normalz = 0.d0
|
normalz = 0.d0
|
||||||
|
|
||||||
|
@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
|
|||||||
|
|
||||||
elseif(j1b_type .eq. 4) then
|
elseif(j1b_type .eq. 4) then
|
||||||
|
|
||||||
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
|
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
|
||||||
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
|
|||||||
dz = z - nucl_coord(j,3)
|
dz = z - nucl_coord(j,3)
|
||||||
d = dx*dx + dy*dy + dz*dz
|
d = dx*dx + dy*dy + dz*dz
|
||||||
|
|
||||||
fact_r = fact_r - dexp(-a*d)
|
fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
v_1b(ipoint) = fact_r
|
v_1b(ipoint) = fact_r
|
||||||
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
|
|||||||
|
|
||||||
elseif(j1b_type .eq. 4) then
|
elseif(j1b_type .eq. 4) then
|
||||||
|
|
||||||
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
|
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
|
||||||
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
@ -144,7 +144,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
|
|||||||
r2 = dx*dx + dy*dy + dz*dz
|
r2 = dx*dx + dy*dy + dz*dz
|
||||||
|
|
||||||
a = j1b_pen(j)
|
a = j1b_pen(j)
|
||||||
e = a * dexp(-a * r2)
|
e = a * j1b_pen_coef(j) * dexp(-a * r2)
|
||||||
|
|
||||||
ax_der += e * dx
|
ax_der += e * dx
|
||||||
ay_der += e * dy
|
ay_der += e * dy
|
||||||
@ -668,7 +668,7 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
|
|||||||
double precision, intent(in) :: r1(3), r2(3)
|
double precision, intent(in) :: r1(3), r2(3)
|
||||||
double precision, intent(out) :: grad(3)
|
double precision, intent(out) :: grad(3)
|
||||||
|
|
||||||
double precision :: tmp0, tmp1, tmp2, tmp3, tmp4, grad_u12(3)
|
double precision :: tmp0, tmp1, tmp2, grad_u12(3)
|
||||||
|
|
||||||
double precision, external :: j12_mu
|
double precision, external :: j12_mu
|
||||||
double precision, external :: j1b_nucl
|
double precision, external :: j1b_nucl
|
||||||
@ -681,18 +681,93 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
|
|||||||
tmp0 = j1b_nucl(r1)
|
tmp0 = j1b_nucl(r1)
|
||||||
tmp1 = j1b_nucl(r2)
|
tmp1 = j1b_nucl(r2)
|
||||||
tmp2 = j12_mu(r1, r2)
|
tmp2 = j12_mu(r1, r2)
|
||||||
tmp3 = tmp0 * tmp1
|
|
||||||
tmp4 = tmp2 * tmp1
|
|
||||||
|
|
||||||
grad(1) = tmp3 * grad_u12(1) + tmp4 * grad_x_j1b_nucl_num(r1)
|
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_j1b_nucl_num(r1)) * tmp1
|
||||||
grad(2) = tmp3 * grad_u12(2) + tmp4 * grad_y_j1b_nucl_num(r1)
|
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_j1b_nucl_num(r1)) * tmp1
|
||||||
grad(3) = tmp3 * grad_u12(3) + tmp4 * grad_z_j1b_nucl_num(r1)
|
grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_j1b_nucl_num(r1)) * tmp1
|
||||||
|
|
||||||
return
|
return
|
||||||
end subroutine grad1_jmu_modif_num
|
end subroutine grad1_jmu_modif_num
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine get_tchint_rsdft_jastrow(x, y, dj)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: x(3), y(3)
|
||||||
|
double precision, intent(out) :: dj(3)
|
||||||
|
integer :: at
|
||||||
|
double precision :: a, mu_tmp, inv_sq_pi_2
|
||||||
|
double precision :: tmp_x, tmp_y, tmp_z, tmp
|
||||||
|
double precision :: dx2, dy2, pos(3), dxy, dxy2
|
||||||
|
double precision :: v1b_x, v1b_y
|
||||||
|
double precision :: u2b, grad1_u2b(3), grad1_v1b(3)
|
||||||
|
|
||||||
|
PROVIDE mu_erf
|
||||||
|
|
||||||
|
inv_sq_pi_2 = 0.5d0 / dsqrt(dacos(-1.d0))
|
||||||
|
|
||||||
|
dj = 0.d0
|
||||||
|
|
||||||
|
! double precision, external :: j12_mu, j1b_nucl
|
||||||
|
! v1b_x = j1b_nucl(x)
|
||||||
|
! v1b_y = j1b_nucl(y)
|
||||||
|
! call grad1_j1b_nucl(x, grad1_v1b)
|
||||||
|
! u2b = j12_mu(x, y)
|
||||||
|
! call grad1_j12_mu(x, y, grad1_u2b)
|
||||||
|
|
||||||
|
! 1b terms
|
||||||
|
v1b_x = 1.d0
|
||||||
|
v1b_y = 1.d0
|
||||||
|
tmp_x = 0.d0
|
||||||
|
tmp_y = 0.d0
|
||||||
|
tmp_z = 0.d0
|
||||||
|
do at = 1, nucl_num
|
||||||
|
|
||||||
|
a = j1b_pen(at)
|
||||||
|
pos(1) = nucl_coord(at,1)
|
||||||
|
pos(2) = nucl_coord(at,2)
|
||||||
|
pos(3) = nucl_coord(at,3)
|
||||||
|
|
||||||
|
dx2 = sum((x-pos)**2)
|
||||||
|
dy2 = sum((y-pos)**2)
|
||||||
|
tmp = dexp(-a*dx2) * a
|
||||||
|
|
||||||
|
v1b_x = v1b_x - dexp(-a*dx2)
|
||||||
|
v1b_y = v1b_y - dexp(-a*dy2)
|
||||||
|
|
||||||
|
tmp_x = tmp_x + tmp * (x(1) - pos(1))
|
||||||
|
tmp_y = tmp_y + tmp * (x(2) - pos(2))
|
||||||
|
tmp_z = tmp_z + tmp * (x(3) - pos(3))
|
||||||
|
end do
|
||||||
|
grad1_v1b(1) = 2.d0 * tmp_x
|
||||||
|
grad1_v1b(2) = 2.d0 * tmp_y
|
||||||
|
grad1_v1b(3) = 2.d0 * tmp_z
|
||||||
|
|
||||||
|
! 2b terms
|
||||||
|
dxy2 = sum((x-y)**2)
|
||||||
|
dxy = dsqrt(dxy2)
|
||||||
|
mu_tmp = mu_erf * dxy
|
||||||
|
u2b = 0.5d0 * dxy * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
|
||||||
|
|
||||||
|
if(dxy .lt. 1d-8) then
|
||||||
|
grad1_u2b(1) = 0.d0
|
||||||
|
grad1_u2b(2) = 0.d0
|
||||||
|
grad1_u2b(3) = 0.d0
|
||||||
|
else
|
||||||
|
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / dxy
|
||||||
|
grad1_u2b(1) = tmp * (x(1) - y(1))
|
||||||
|
grad1_u2b(2) = tmp * (x(2) - y(2))
|
||||||
|
grad1_u2b(3) = tmp * (x(3) - y(3))
|
||||||
|
endif
|
||||||
|
|
||||||
|
dj(1) = (grad1_u2b(1) * v1b_x + u2b * grad1_v1b(1)) * v1b_y
|
||||||
|
dj(2) = (grad1_u2b(2) * v1b_x + u2b * grad1_v1b(2)) * v1b_y
|
||||||
|
dj(3) = (grad1_u2b(3) * v1b_x + u2b * grad1_v1b(3)) * v1b_y
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine get_tchint_rsdft_jastrow
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
|
@ -70,6 +70,8 @@
|
|||||||
|
|
||||||
elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
|
elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
|
||||||
|
|
||||||
|
PROVIDE final_grid_points
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
|
!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
|
||||||
@ -296,7 +298,7 @@ double precision function j1b_nucl(r)
|
|||||||
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
|
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
|
||||||
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
|
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
|
||||||
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
|
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
|
||||||
j1b_nucl = j1b_nucl - dexp(-a*d)
|
j1b_nucl = j1b_nucl - j1b_pen_coef(i) * dexp(-a*d)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
|
elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
|
||||||
@ -363,7 +365,7 @@ double precision function j1b_nucl_square(r)
|
|||||||
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
|
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
|
||||||
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
|
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
|
||||||
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
|
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
|
||||||
j1b_nucl_square = j1b_nucl_square - dexp(-a*d)
|
j1b_nucl_square = j1b_nucl_square - j1b_pen_coef(i) * dexp(-a*d)
|
||||||
enddo
|
enddo
|
||||||
j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
|
j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
|
||||||
|
|
||||||
@ -475,7 +477,7 @@ subroutine grad1_j1b_nucl(r, grad)
|
|||||||
y = r(2) - nucl_coord(i,2)
|
y = r(2) - nucl_coord(i,2)
|
||||||
z = r(3) - nucl_coord(i,3)
|
z = r(3) - nucl_coord(i,3)
|
||||||
d = x*x + y*y + z*z
|
d = x*x + y*y + z*z
|
||||||
e = a * dexp(-a*d)
|
e = a * j1b_pen_coef(i) * dexp(-a*d)
|
||||||
|
|
||||||
fact_x += e * x
|
fact_x += e * x
|
||||||
fact_y += e * y
|
fact_y += e * y
|
||||||
|
@ -1,68 +1,3 @@
|
|||||||
! ---
|
|
||||||
|
|
||||||
!BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
|
|
||||||
!
|
|
||||||
! BEGIN_DOC
|
|
||||||
! !
|
|
||||||
! ! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1)
|
|
||||||
! !
|
|
||||||
! ! where r1 = r(ipoint)
|
|
||||||
! !
|
|
||||||
! ! if J(r1,r2) = u12:
|
|
||||||
! !
|
|
||||||
! ! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
|
|
||||||
! ! = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
|
|
||||||
! ! = -int2_grad1_u12_ao(i,j,ipoint,:)
|
|
||||||
! !
|
|
||||||
! ! if J(r1,r2) = u12 x v1 x v2
|
|
||||||
! !
|
|
||||||
! ! int1_grad2_u12_ao(:,i,j,ipoint) = v2 x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
|
|
||||||
! ! - \grad_2 v2 x [ \int dr1 u12 v1 \phi_i(r1) \phi_j(r1) ]
|
|
||||||
! ! = -0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
|
|
||||||
! ! + 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
|
|
||||||
! ! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
|
|
||||||
! !
|
|
||||||
! !
|
|
||||||
! END_DOC
|
|
||||||
!
|
|
||||||
! implicit none
|
|
||||||
! integer :: ipoint, i, j
|
|
||||||
! double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
|
|
||||||
!
|
|
||||||
! PROVIDE j1b_type
|
|
||||||
!
|
|
||||||
! if(j1b_type .eq. 3) 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)
|
|
||||||
!
|
|
||||||
! tmp0 = 0.5d0 * v_1b(ipoint)
|
|
||||||
! tmp_x = v_1b_grad(1,ipoint)
|
|
||||||
! tmp_y = v_1b_grad(2,ipoint)
|
|
||||||
! tmp_z = v_1b_grad(3,ipoint)
|
|
||||||
!
|
|
||||||
! do j = 1, ao_num
|
|
||||||
! do i = 1, ao_num
|
|
||||||
!
|
|
||||||
! tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
|
|
||||||
! tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
|
|
||||||
!
|
|
||||||
! int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
|
|
||||||
! int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
|
|
||||||
! int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
!
|
|
||||||
! else
|
|
||||||
!
|
|
||||||
! int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
|
|
||||||
!
|
|
||||||
! endif
|
|
||||||
!
|
|
||||||
!END_PROVIDER
|
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
@ -98,22 +33,14 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_
|
|||||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||||
|
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
!ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
|
|
||||||
!ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
|
|
||||||
!ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
|
|
||||||
!ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
|
|
||||||
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
|
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
|
||||||
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
|
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
|
||||||
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
|
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
|
||||||
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
|
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
|
||||||
|
|
||||||
do k = 1, ao_num
|
do k = 1, ao_num
|
||||||
!ao_k_r = aos_in_r_array_transp(ipoint,k)
|
|
||||||
ao_k_r = aos_in_r_array(k,ipoint)
|
ao_k_r = aos_in_r_array(k,ipoint)
|
||||||
|
|
||||||
!tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
|
|
||||||
!tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
|
|
||||||
!tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
|
|
||||||
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
|
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
|
||||||
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
|
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
|
||||||
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
|
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
|
||||||
@ -134,44 +61,11 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
!do ipoint = 1, n_points_final_grid
|
|
||||||
! weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
|
||||||
|
|
||||||
! do l = 1, ao_num
|
|
||||||
! ao_l_r = weight1 * aos_in_r_array_transp (ipoint,l)
|
|
||||||
! ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
|
|
||||||
! ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
|
|
||||||
! ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
|
|
||||||
|
|
||||||
! do j = 1, ao_num
|
|
||||||
! ao_j_r = aos_in_r_array_transp(ipoint,j)
|
|
||||||
|
|
||||||
! tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1)
|
|
||||||
! tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2)
|
|
||||||
! tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3)
|
|
||||||
|
|
||||||
! do i = 1, ao_num
|
|
||||||
! do k = 1, ao_num
|
|
||||||
|
|
||||||
! contrib_x = int2_grad1_u12_ao(k,i,ipoint,1) * tmp_x
|
|
||||||
! contrib_y = int2_grad1_u12_ao(k,i,ipoint,2) * tmp_y
|
|
||||||
! contrib_z = int2_grad1_u12_ao(k,i,ipoint,3) * tmp_z
|
|
||||||
|
|
||||||
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
!enddo
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do l = 1, ao_num
|
do l = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do k = 1, ao_num
|
do k = 1, ao_num
|
||||||
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
|
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
|
||||||
!tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j)
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -70,14 +70,15 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
|
|
||||||
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
|
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
|
||||||
|
|
||||||
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
PROVIDE v_1b_grad
|
||||||
|
PROVIDE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
|
||||||
|
|
||||||
int2_grad1_u12_ao = 0.d0
|
int2_grad1_u12_ao = 0.d0
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp_x, tmp_y, tmp_z) &
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp_x, tmp_y, tmp_z) &
|
||||||
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points, v_1b, v_1b_grad &
|
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points, v_1b, v_1b_grad &
|
||||||
!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
|
!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b_an, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
|
||||||
!$OMP DO SCHEDULE (static)
|
!$OMP DO SCHEDULE (static)
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
x = final_grid_points(1,ipoint)
|
x = final_grid_points(1,ipoint)
|
||||||
@ -90,7 +91,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
|
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
|
||||||
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
|
tmp2 = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
|
||||||
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
|
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
|
||||||
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
|
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
|
||||||
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
|
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
|
||||||
@ -100,7 +101,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
|
||||||
|
|
||||||
elseif(j1b_type .ge. 100) then
|
elseif(j1b_type .ge. 100) then
|
||||||
|
|
||||||
|
@ -1,19 +1,18 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_non_h
|
program test_non_h
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 50
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 74
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
!my_n_pt_r_grid = 400
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
!my_n_pt_a_grid = 974
|
|
||||||
|
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
!call routine_grad_squared
|
!call routine_grad_squared()
|
||||||
!call routine_fit
|
!call routine_fit()
|
||||||
|
|
||||||
call test_ipp()
|
call test_ipp()
|
||||||
end
|
end
|
||||||
|
@ -1,4 +1,7 @@
|
|||||||
|
|
||||||
|
! TODO
|
||||||
|
! remove ao_two_e_coul and use map directly
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
|
BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
|
||||||
@ -116,6 +119,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_no_cycle, (ao_num, ao_num, a
|
|||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0
|
print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
@ -3,8 +3,9 @@ program compute_deltamu_right
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
|
@ -425,7 +425,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
|
|||||||
if(lambda_tmp .lt. 0.7d0) then
|
if(lambda_tmp .lt. 0.7d0) then
|
||||||
print *, ' very small overlap ...', l, i_omax(l)
|
print *, ' very small overlap ...', l, i_omax(l)
|
||||||
print *, ' max overlap = ', lambda_tmp
|
print *, ' max overlap = ', lambda_tmp
|
||||||
stop
|
!stop
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if(i_omax(l) .ne. l) then
|
if(i_omax(l) .ne. l) then
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
|
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_v0, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Normal ordering of the three body interaction on the HF density
|
! Normal ordering of the three body interaction on the HF density
|
||||||
@ -18,13 +18,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
|
|||||||
integer, allocatable :: occ(:,:)
|
integer, allocatable :: occ(:,:)
|
||||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||||
|
|
||||||
print*,' Providing normal_two_body_bi_orth ...'
|
print*,' Providing normal_two_body_bi_orth_v0 ...'
|
||||||
call wall_time(walli)
|
call wall_time(walli)
|
||||||
|
|
||||||
if(read_tc_norm_ord) then
|
if(read_tc_norm_ord) then
|
||||||
|
|
||||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="read")
|
||||||
read(11) normal_two_body_bi_orth
|
read(11) normal_two_body_bi_orth_v0
|
||||||
close(11)
|
close(11)
|
||||||
|
|
||||||
else
|
else
|
||||||
@ -318,7 +318,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
|
|||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print*,' Wall time for aba_contraction', wall1-wall0
|
print*,' Wall time for aba_contraction', wall1-wall0
|
||||||
|
|
||||||
normal_two_body_bi_orth = tmp
|
normal_two_body_bi_orth_v0 = tmp
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
! aab contraction
|
! aab contraction
|
||||||
@ -491,12 +491,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print*,' Wall time for aab_contraction', wall1-wall0
|
print*,' Wall time for aab_contraction', wall1-wall0
|
||||||
|
|
||||||
normal_two_body_bi_orth += tmp
|
normal_two_body_bi_orth_v0 += tmp
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
! aaa contraction
|
! aaa contraction
|
||||||
@ -1002,9 +1003,948 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call wall_time(wallf)
|
call wall_time(wall1)
|
||||||
|
print*,' Wall time for aaa_contraction', wall1-wall0
|
||||||
|
|
||||||
|
normal_two_body_bi_orth_v0 += tmp
|
||||||
|
endif ! Ne(2) .ge. 3
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
|
||||||
|
endif ! read_tc_norm_ord
|
||||||
|
|
||||||
|
if(write_tc_norm_ord.and.mpi_master) then
|
||||||
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="write")
|
||||||
|
call ezfio_set_work_empty(.False.)
|
||||||
|
write(11) normal_two_body_bi_orth_v0
|
||||||
|
close(11)
|
||||||
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||||
|
endif
|
||||||
|
|
||||||
|
call wall_time(wallf)
|
||||||
|
print*,' Wall time for normal_two_body_bi_orth_v0 ', wallf-walli
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Normal ordering of the three body interaction on the HF density
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i, ii, h1, p1, h2, p2, ipoint
|
||||||
|
integer :: hh1, hh2, pp1, pp2
|
||||||
|
integer :: Ne(2)
|
||||||
|
double precision :: wall0, wall1, walli, wallf
|
||||||
|
integer, allocatable :: occ(:,:)
|
||||||
|
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||||
|
|
||||||
|
print*,' Providing normal_two_body_bi_orth ...'
|
||||||
|
call wall_time(walli)
|
||||||
|
|
||||||
|
if(read_tc_norm_ord) then
|
||||||
|
|
||||||
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
|
||||||
|
read(11) normal_two_body_bi_orth
|
||||||
|
close(11)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
double precision, allocatable :: tmp_2d(:,:), tmp_3d(:,:,:)
|
||||||
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
|
||||||
|
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
|
||||||
|
double precision, allocatable :: tmp(:,:,:,:)
|
||||||
|
|
||||||
|
PROVIDE N_int
|
||||||
|
|
||||||
|
allocate( occ(N_int*bit_kind_size,2) )
|
||||||
|
allocate( key_i_core(N_int,2) )
|
||||||
|
|
||||||
|
if(core_tc_op) then
|
||||||
|
do i = 1, N_int
|
||||||
|
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
|
||||||
|
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
|
||||||
|
else
|
||||||
|
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
! ---
|
||||||
|
! aba contraction
|
||||||
|
|
||||||
|
print*,' Providing aba_contraction ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
tmp = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
|
||||||
|
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
|
||||||
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp)
|
||||||
|
|
||||||
|
allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
|
||||||
|
allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
|
||||||
|
allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
|
||||||
|
|
||||||
|
tmp_3d = 0.d0
|
||||||
|
tmp_2d = 0.d0
|
||||||
|
tmp1 = 0.d0
|
||||||
|
tmp2 = 0.d0
|
||||||
|
tmpval_1 = 0.d0
|
||||||
|
tmpval_2 = 0.d0
|
||||||
|
tmpvec_1 = 0.d0
|
||||||
|
tmpvec_2 = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
|
||||||
|
do ii = 1, Ne(2)
|
||||||
|
i = occ(ii,2)
|
||||||
|
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
||||||
|
( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(tmp_3d, tmp_2d)
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
deallocate(tmpval_1, tmpval_2)
|
||||||
|
deallocate(tmpvec_1, tmpvec_2)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
! purely open-shell part
|
||||||
|
if(Ne(2) < Ne(1)) then
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
|
||||||
|
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
|
||||||
|
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp)
|
||||||
|
|
||||||
|
Allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
|
||||||
|
Allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
|
||||||
|
Allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
|
||||||
|
Allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
|
||||||
|
|
||||||
|
Tmp_3d = 0.d0
|
||||||
|
Tmp_2d = 0.d0
|
||||||
|
Tmp1 = 0.d0
|
||||||
|
Tmp2 = 0.d0
|
||||||
|
Tmpval_1 = 0.d0
|
||||||
|
Tmpval_2 = 0.d0
|
||||||
|
Tmpvec_1 = 0.d0
|
||||||
|
Tmpvec_2 = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
|
||||||
|
do ii = Ne(2) + 1, Ne(1)
|
||||||
|
i = occ(ii,1)
|
||||||
|
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
||||||
|
( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo !i
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(tmp_3d, tmp_2d)
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
deallocate(tmpval_1, tmpval_2)
|
||||||
|
deallocate(tmpvec_1, tmpvec_2)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
endif
|
||||||
|
|
||||||
|
tmp = -0.5d0 * tmp
|
||||||
|
call sum_A_At(tmp(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print*,' Wall time for aba_contraction', wall1-wall0
|
||||||
|
|
||||||
|
normal_two_body_bi_orth = tmp
|
||||||
|
|
||||||
|
! ---
|
||||||
|
! aab contraction
|
||||||
|
|
||||||
|
print*,' Providing aab_contraction ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
tmp = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, &
|
||||||
|
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, &
|
||||||
|
!$OMP tmpval_1, tmpvec_1) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp)
|
||||||
|
|
||||||
|
allocate(tmp_2d(mo_num,mo_num))
|
||||||
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmp2(n_points_final_grid,mo_num))
|
||||||
|
allocate(tmpval_1(n_points_final_grid))
|
||||||
|
allocate(tmpvec_1(n_points_final_grid,3))
|
||||||
|
|
||||||
|
tmp_2d = 0.d0
|
||||||
|
tmp_3d = 0.d0
|
||||||
|
tmp1 = 0.d0
|
||||||
|
tmp2 = 0.d0
|
||||||
|
tmpval_1 = 0.d0
|
||||||
|
tmpvec_1 = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
|
||||||
|
do ii = 1, Ne(2)
|
||||||
|
i = occ(ii,2)
|
||||||
|
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(tmp_3d)
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
deallocate(tmpval_1)
|
||||||
|
deallocate(tmpvec_1)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
tmp = -0.5d0 * tmp
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
||||||
|
!$OMP SHARED (tmp, mo_num)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do p2 = p1, mo_num
|
||||||
|
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p1 = 2, mo_num
|
||||||
|
do p2 = 1, p1-1
|
||||||
|
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num-1
|
||||||
|
do h2 = h1+1, mo_num
|
||||||
|
do p1 = 2, mo_num
|
||||||
|
do p2 = 1, p1-1
|
||||||
|
tmp(p2,h2,p1,h1) *= -1.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print*,' Wall time for aab_contraction', wall1-wall0
|
||||||
|
|
||||||
|
normal_two_body_bi_orth += tmp
|
||||||
|
|
||||||
|
! ---
|
||||||
|
! aaa contraction
|
||||||
|
|
||||||
|
if(Ne(2) .ge. 3) then
|
||||||
|
|
||||||
|
print*,' Providing aaa_contraction ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
tmp = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
|
||||||
|
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
|
||||||
|
!$OMP tmpval_1, tmpval_2, &
|
||||||
|
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp)
|
||||||
|
|
||||||
|
allocate(tmp_2d(mo_num,mo_num))
|
||||||
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmp2(n_points_final_grid,mo_num))
|
||||||
|
allocate(tmp3(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpval_1(n_points_final_grid))
|
||||||
|
allocate(tmpval_2(n_points_final_grid))
|
||||||
|
allocate(tmpvec_1(n_points_final_grid,3))
|
||||||
|
allocate(tmpvec_2(n_points_final_grid,3))
|
||||||
|
allocate(tmpvec_3(n_points_final_grid,3))
|
||||||
|
|
||||||
|
tmp_2d = 0.d0
|
||||||
|
tmp_3d = 0.d0
|
||||||
|
tmp1 = 0.d0
|
||||||
|
tmp2 = 0.d0
|
||||||
|
tmp3 = 0.d0
|
||||||
|
tmpval_1 = 0.d0
|
||||||
|
tmpval_2 = 0.d0
|
||||||
|
tmpvec_1 = 0.d0
|
||||||
|
tmpvec_2 = 0.d0
|
||||||
|
tmpvec_3 = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do ii = 1, Ne(2)
|
||||||
|
i = occ(ii,2)
|
||||||
|
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
|
||||||
|
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
|
||||||
|
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
||||||
|
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
||||||
|
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
|
||||||
|
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
|
||||||
|
|
||||||
|
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
|
||||||
|
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
|
||||||
|
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
|
||||||
|
|
||||||
|
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
|
||||||
|
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
|
||||||
|
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
||||||
|
, tmp3(1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 1.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo ! i
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(tmp_2d)
|
||||||
|
deallocate(tmp_3d)
|
||||||
|
deallocate(tmp1)
|
||||||
|
deallocate(tmp2)
|
||||||
|
deallocate(tmp3)
|
||||||
|
deallocate(tmpval_1)
|
||||||
|
deallocate(tmpval_2)
|
||||||
|
deallocate(tmpvec_1)
|
||||||
|
deallocate(tmpvec_2)
|
||||||
|
deallocate(tmpvec_3)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! purely open-shell part
|
||||||
|
if(Ne(2) < Ne(1)) then
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
|
||||||
|
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
|
||||||
|
!$OMP tmpval_1, tmpval_2, &
|
||||||
|
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
|
||||||
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmp)
|
||||||
|
|
||||||
|
allocate(tmp_2d(mo_num,mo_num))
|
||||||
|
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
||||||
|
allocate(tmp1(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmp2(n_points_final_grid,mo_num))
|
||||||
|
allocate(tmp3(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpval_1(n_points_final_grid))
|
||||||
|
allocate(tmpval_2(n_points_final_grid))
|
||||||
|
allocate(tmpvec_1(n_points_final_grid,3))
|
||||||
|
allocate(tmpvec_2(n_points_final_grid,3))
|
||||||
|
allocate(tmpvec_3(n_points_final_grid,3))
|
||||||
|
|
||||||
|
tmp_2d = 0.d0
|
||||||
|
tmp_3d = 0.d0
|
||||||
|
tmp1 = 0.d0
|
||||||
|
tmp2 = 0.d0
|
||||||
|
tmp3 = 0.d0
|
||||||
|
tmpval_1 = 0.d0
|
||||||
|
tmpval_2 = 0.d0
|
||||||
|
tmpvec_1 = 0.d0
|
||||||
|
tmpvec_2 = 0.d0
|
||||||
|
tmpvec_3 = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
|
||||||
|
do ii = Ne(2) + 1, Ne(1)
|
||||||
|
i = occ(ii,1)
|
||||||
|
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
|
||||||
|
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
|
||||||
|
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 0.5d0 &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num)
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
|
||||||
|
( int2_grad1_u12_bimo_t(ipoint,1,i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) )
|
||||||
|
|
||||||
|
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
|
||||||
|
|
||||||
|
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
|
||||||
|
|
||||||
|
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
|
||||||
|
|
||||||
|
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
|
||||||
|
|
||||||
|
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
|
||||||
|
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
|
||||||
|
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
|
||||||
|
|
||||||
|
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
|
||||||
|
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
|
||||||
|
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
||||||
|
, tmp3(1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 1.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo !i
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
deallocate(tmp_2d)
|
||||||
|
deallocate(tmp_3d)
|
||||||
|
deallocate(tmp1)
|
||||||
|
deallocate(tmp2)
|
||||||
|
deallocate(tmp3)
|
||||||
|
deallocate(tmpval_1)
|
||||||
|
deallocate(tmpval_2)
|
||||||
|
deallocate(tmpvec_1)
|
||||||
|
deallocate(tmpvec_2)
|
||||||
|
deallocate(tmpvec_3)
|
||||||
|
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
endif
|
||||||
|
|
||||||
|
tmp = -0.5d0 * tmp
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (h1, h2, p1, p2) &
|
||||||
|
!$OMP SHARED (tmp, mo_num)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do p2 = p1, mo_num
|
||||||
|
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p1 = 2, mo_num
|
||||||
|
do p2 = 1, p1-1
|
||||||
|
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do h1 = 1, mo_num-1
|
||||||
|
do h2 = h1+1, mo_num
|
||||||
|
do p1 = 2, mo_num
|
||||||
|
do p2 = 1, p1-1
|
||||||
|
tmp(p2,h2,p1,h1) *= -1.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
print*,' Wall time for aaa_contraction', wall1-wall0
|
print*,' Wall time for aaa_contraction', wall1-wall0
|
||||||
|
|
||||||
normal_two_body_bi_orth += tmp
|
normal_two_body_bi_orth += tmp
|
||||||
|
File diff suppressed because it is too large
Load Diff
187
src/tc_bi_ortho/print_tc_dump.irp.f
Normal file
187
src/tc_bi_ortho/print_tc_dump.irp.f
Normal file
@ -0,0 +1,187 @@
|
|||||||
|
program tc_bi_ortho
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! TODO
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
my_grid_becke = .True.
|
||||||
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
|
call ERI_dump()
|
||||||
|
call KMat_tilde_dump()
|
||||||
|
call LMat_tilde_dump()
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine KMat_tilde_dump()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
integer :: isym, ms2, st, iii
|
||||||
|
character(16) :: corb
|
||||||
|
double precision :: t1, t2
|
||||||
|
integer, allocatable :: orbsym(:)
|
||||||
|
|
||||||
|
print *, ' generating FCIDUMP'
|
||||||
|
call wall_time(t1)
|
||||||
|
|
||||||
|
PROVIDE mo_bi_ortho_tc_two_e_chemist
|
||||||
|
PROVIDE mo_bi_ortho_tc_one_e
|
||||||
|
|
||||||
|
isym = 1
|
||||||
|
ms2 = elec_alpha_num - elec_beta_num
|
||||||
|
st = 0
|
||||||
|
iii = 0
|
||||||
|
|
||||||
|
allocate(orbsym(mo_num))
|
||||||
|
orbsym(1:mo_num) = 1
|
||||||
|
|
||||||
|
open(33, file='FCIDUMP', action='write')
|
||||||
|
|
||||||
|
write(33,'("&",a)') 'FCI'
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
|
||||||
|
write(corb,'(i0)') mo_num
|
||||||
|
write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'ST', st
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'III', iii
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
|
||||||
|
write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
|
||||||
|
write(33,'(1x,"/")')
|
||||||
|
|
||||||
|
do l = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do i = 1, mo_num
|
||||||
|
! TCHint convention
|
||||||
|
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do j = 1, mo_num
|
||||||
|
do i = 1, mo_num
|
||||||
|
! TCHint convention
|
||||||
|
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
close(33)
|
||||||
|
|
||||||
|
deallocate(orbsym)
|
||||||
|
|
||||||
|
call wall_time(t2)
|
||||||
|
print *, ' end after (min)', (t2-t1)/60.d0
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine KMat_tilde_dump
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine ERI_dump()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
|
||||||
|
|
||||||
|
PROVIDE mo_r_coef mo_l_coef
|
||||||
|
|
||||||
|
allocate(a2(ao_num,ao_num,ao_num,mo_num))
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
||||||
|
, ao_two_e_coul(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||||
|
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
|
||||||
|
|
||||||
|
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||||
|
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(a2)
|
||||||
|
allocate(a2(ao_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
|
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||||
|
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(a1)
|
||||||
|
allocate(a1(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||||
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||||
|
, 0.d0, a1(1,1,1,1), mo_num*mo_num*mo_num)
|
||||||
|
|
||||||
|
deallocate(a2)
|
||||||
|
|
||||||
|
open(33, file='ERI.dat', action='write')
|
||||||
|
do l = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do i = 1, mo_num
|
||||||
|
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, a1(i,j,k,l)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
close(33)
|
||||||
|
|
||||||
|
deallocate(a1)
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine ERI_dump
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine LMat_tilde_dump()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l, m, n
|
||||||
|
double precision :: integral
|
||||||
|
double precision :: t1, t2
|
||||||
|
|
||||||
|
print *, ' generating TCDUMP'
|
||||||
|
call wall_time(t1)
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
|
open(33, file='TCDUMP', action='write')
|
||||||
|
write(33, '(4X, I4)') mo_num
|
||||||
|
do n = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do i = 1, mo_num
|
||||||
|
! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
|
||||||
|
call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
|
||||||
|
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
|
||||||
|
! TCHint convention
|
||||||
|
if(dabs(integral).gt.1d-10) then
|
||||||
|
write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
|
||||||
|
!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
close(33)
|
||||||
|
|
||||||
|
call wall_time(t2)
|
||||||
|
print *, ' end after (min)', (t2-t1)/60.d0
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine LMat_tilde_dump
|
||||||
|
|
||||||
|
! ---
|
@ -1,19 +1,26 @@
|
|||||||
program print_tc_energy
|
program print_tc_energy
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
|
|
||||||
PROVIDE j1b_type
|
PROVIDE j1b_type
|
||||||
print*, 'j1b_type = ', j1b_type
|
print*, 'j1b_type = ', j1b_type
|
||||||
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
call write_tc_energy()
|
||||||
call write_tc_energy
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -1,16 +1,26 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_spin_dens
|
program test_spin_dens
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
|
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
call tc_print_mulliken_sd
|
call tc_print_mulliken_sd()
|
||||||
! call test
|
!call test
|
||||||
|
|
||||||
end
|
end
|
||||||
|
@ -7,12 +7,15 @@ program print_tc_var
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
call write_tc_var()
|
call write_tc_var()
|
||||||
|
|
||||||
|
@ -1,20 +1,31 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program print_tc_bi_ortho
|
program print_tc_bi_ortho
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
! if(three_body_h_tc)then
|
! if(three_body_h_tc)then
|
||||||
! call provide_all_three_ints_bi_ortho
|
! call provide_all_three_ints_bi_ortho
|
||||||
! endif
|
! endif
|
||||||
! call routine
|
! call routine
|
||||||
call write_l_r_wf
|
call write_l_r_wf
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine write_l_r_wf
|
subroutine write_l_r_wf
|
||||||
|
@ -7,12 +7,16 @@ program pt2_tc_cisd
|
|||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
print*, ' nb of states = ', N_states
|
print*, ' nb of states = ', N_states
|
||||||
print*, ' nb of det = ', N_det
|
print*, ' nb of det = ', N_det
|
||||||
|
@ -1,35 +1,59 @@
|
|||||||
program tc_natorb_bi_ortho
|
|
||||||
implicit none
|
! ---
|
||||||
BEGIN_DOC
|
|
||||||
! TODO : Put the documentation of the program here
|
program tc_natorb_bi_ortho
|
||||||
END_DOC
|
|
||||||
print *, 'Hello world'
|
BEGIN_DOC
|
||||||
my_grid_becke = .True.
|
! TODO : Put the documentation of the program here
|
||||||
my_n_pt_r_grid = 30
|
END_DOC
|
||||||
my_n_pt_a_grid = 50
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
call print_energy_and_mos
|
|
||||||
call save_tc_natorb
|
|
||||||
! call minimize_tc_orb_angles
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine save_tc_natorb
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
|
print *, 'Hello world'
|
||||||
|
|
||||||
|
my_grid_becke = .True.
|
||||||
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
|
||||||
|
call print_energy_and_mos()
|
||||||
|
call save_tc_natorb()
|
||||||
|
!call minimize_tc_orb_angles()
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine save_tc_natorb()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print*,'Saving the natorbs '
|
print*,'Saving the natorbs '
|
||||||
|
|
||||||
provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
|
provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
|
||||||
|
|
||||||
call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
|
call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
|
||||||
call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
|
call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
|
||||||
call save_ref_determinant_nstates_1
|
call save_ref_determinant_nstates_1()
|
||||||
call ezfio_set_determinants_read_wf(.False.)
|
call ezfio_set_determinants_read_wf(.False.)
|
||||||
end
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine save_ref_determinant_nstates_1
|
subroutine save_ref_determinant_nstates_1()
|
||||||
implicit none
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
double precision :: buffer(1,N_states)
|
implicit none
|
||||||
|
double precision :: buffer(1,N_states)
|
||||||
|
|
||||||
buffer = 0.d0
|
buffer = 0.d0
|
||||||
buffer(1,1) = 1.d0
|
buffer(1,1) = 1.d0
|
||||||
call save_wavefunction_general(1,1,ref_bitmask,1,buffer)
|
call save_wavefunction_general(1, 1, ref_bitmask, 1, buffer)
|
||||||
end
|
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -1,15 +1,24 @@
|
|||||||
program tc_bi_ortho
|
|
||||||
implicit none
|
! ---
|
||||||
|
|
||||||
|
program select_dets_bi_ortho()
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
!!!!!!!!!!!!!!! WARNING NO 3-BODY
|
!!!!!!!!!!!!!!! WARNING NO 3-BODY
|
||||||
!!!!!!!!!!!!!!! WARNING NO 3-BODY
|
!!!!!!!!!!!!!!! WARNING NO 3-BODY
|
||||||
@ -22,6 +31,8 @@ program tc_bi_ortho
|
|||||||
! call test
|
! call test
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine routine_test
|
subroutine routine_test
|
||||||
implicit none
|
implicit none
|
||||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||||
@ -57,5 +68,7 @@ subroutine routine_test
|
|||||||
enddo
|
enddo
|
||||||
call save_wavefunction_general(n_good,n_states,dets,n_good,coef_new)
|
call save_wavefunction_general(n_good,n_states,dets,n_good,coef_new)
|
||||||
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
@ -1,4 +1,6 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -14,81 +16,89 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
|||||||
integer :: occ(Nint*bit_kind_size,2)
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
||||||
integer(bit_kind) :: key_i_core(Nint,2)
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
double precision :: direct_int, exchange_int
|
double precision :: direct_int, exchange_int, ref
|
||||||
double precision :: sym_3_e_int_from_6_idx_tensor
|
double precision, external :: sym_3_e_int_from_6_idx_tensor
|
||||||
double precision :: three_e_diag_parrallel_spin
|
double precision, external :: three_e_diag_parrallel_spin
|
||||||
|
|
||||||
if(core_tc_op)then
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
do i = 1, Nint
|
|
||||||
key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
|
if(core_tc_op) then
|
||||||
key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
|
do i = 1, Nint
|
||||||
enddo
|
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
|
||||||
call bitstring_to_list_ab(key_i_core,occ,Ne,Nint)
|
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
||||||
else
|
else
|
||||||
call bitstring_to_list_ab(key_i,occ,Ne,Nint)
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
hthree = 0.d0
|
hthree = 0.d0
|
||||||
|
|
||||||
if(Ne(1)+Ne(2).ge.3)then
|
if((Ne(1)+Ne(2)) .ge. 3) then
|
||||||
!! ! alpha/alpha/beta three-body
|
|
||||||
do i = 1, Ne(1)
|
|
||||||
ii = occ(i,1)
|
|
||||||
do j = i+1, Ne(1)
|
|
||||||
jj = occ(j,1)
|
|
||||||
do m = 1, Ne(2)
|
|
||||||
mm = occ(m,2)
|
|
||||||
! direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) USES THE 6-IDX TENSOR
|
|
||||||
! exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) USES THE 6-IDX TENSOR
|
|
||||||
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
|
|
||||||
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
|
|
||||||
hthree += direct_int - exchange_int
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! beta/beta/alpha three-body
|
! alpha/alpha/beta three-body
|
||||||
do i = 1, Ne(2)
|
do i = 1, Ne(1)
|
||||||
ii = occ(i,2)
|
ii = occ(i,1)
|
||||||
do j = i+1, Ne(2)
|
do j = i+1, Ne(1)
|
||||||
jj = occ(j,2)
|
jj = occ(j,1)
|
||||||
do m = 1, Ne(1)
|
do m = 1, Ne(2)
|
||||||
mm = occ(m,1)
|
mm = occ(m,2)
|
||||||
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
hthree += direct_int - exchange_int
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
enddo
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
|
||||||
! alpha/alpha/alpha three-body
|
! beta/beta/alpha three-body
|
||||||
do i = 1, Ne(1)
|
do i = 1, Ne(2)
|
||||||
ii = occ(i,1) ! 1
|
ii = occ(i,2)
|
||||||
do j = i+1, Ne(1)
|
do j = i+1, Ne(2)
|
||||||
jj = occ(j,1) ! 2
|
jj = occ(j,2)
|
||||||
do m = j+1, Ne(1)
|
do m = 1, Ne(1)
|
||||||
mm = occ(m,1) ! 3
|
mm = occ(m,1)
|
||||||
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
enddo
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
|
||||||
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
|
||||||
! beta/beta/beta three-body
|
! alpha/alpha/alpha three-body
|
||||||
do i = 1, Ne(2)
|
do i = 1, Ne(1)
|
||||||
ii = occ(i,2) ! 1
|
ii = occ(i,1) ! 1
|
||||||
do j = i+1, Ne(2)
|
do j = i+1, Ne(1)
|
||||||
jj = occ(j,2) ! 2
|
jj = occ(j,1) ! 2
|
||||||
do m = j+1, Ne(2)
|
do m = j+1, Ne(1)
|
||||||
mm = occ(m,2) ! 3
|
mm = occ(m,1) ! 3
|
||||||
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
enddo
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
! beta/beta/beta three-body
|
||||||
|
do i = 1, Ne(2)
|
||||||
|
ii = occ(i,2) ! 1
|
||||||
|
do j = i+1, Ne(2)
|
||||||
|
jj = occ(j,2) ! 2
|
||||||
|
do m = j+1, Ne(2)
|
||||||
|
mm = occ(m,2) ! 3
|
||||||
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||||||
|
|
||||||
|
@ -1,3 +1,4 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine provide_all_three_ints_bi_ortho()
|
subroutine provide_all_three_ints_bi_ortho()
|
||||||
@ -25,9 +26,9 @@ subroutine provide_all_three_ints_bi_ortho()
|
|||||||
PROVIDE normal_two_body_bi_orth
|
PROVIDE normal_two_body_bi_orth
|
||||||
endif
|
endif
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
return
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
@ -46,13 +47,19 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
double precision, intent(out) :: htot
|
double precision, intent(out) :: htot
|
||||||
double precision :: hmono, htwoe, hthree
|
double precision :: hmono, htwoe, hthree
|
||||||
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
|
||||||
|
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
!
|
!
|
||||||
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
||||||
@ -80,11 +87,11 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||||
if(degree.gt.2) return
|
if(degree.gt.2) return
|
||||||
|
|
||||||
if(degree == 0)then
|
if(degree == 0) then
|
||||||
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
||||||
else if (degree == 1)then
|
else if (degree == 1) then
|
||||||
call single_htilde_mu_mat_fock_bi_ortho(Nint,key_j, key_i , hmono, htwoe, hthree, htot)
|
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
|
||||||
else if(degree == 2)then
|
else if(degree == 2) then
|
||||||
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
@ -1,32 +1,48 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
|
BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
|
||||||
&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
|
||||||
&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
|
||||||
&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Various component of the TC energy for the reference "HF" Slater determinant
|
! Various component of the TC energy for the reference "HF" Slater determinant
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision :: hmono, htwoe, htot, hthree
|
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(N_int,HF_bitmask , hmono, htwoe, htot)
|
implicit none
|
||||||
ref_tc_energy_1e = hmono
|
double precision :: hmono, htwoe, htot, hthree
|
||||||
ref_tc_energy_2e = htwoe
|
|
||||||
if(three_body_h_tc)then
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
|
|
||||||
ref_tc_energy_3e = hthree
|
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
|
||||||
else
|
|
||||||
ref_tc_energy_3e = 0.d0
|
ref_tc_energy_1e = hmono
|
||||||
endif
|
ref_tc_energy_2e = htwoe
|
||||||
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
|
|
||||||
END_PROVIDER
|
if(three_body_h_tc) then
|
||||||
|
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
|
||||||
|
ref_tc_energy_3e = hthree
|
||||||
|
else
|
||||||
|
ref_tc_energy_3e = 0.d0
|
||||||
|
endif
|
||||||
|
|
||||||
|
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
|
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Computes $\langle i|H|i \rangle$.
|
! Computes $\langle i|H|i \rangle$.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer,intent(in) :: Nint
|
|
||||||
integer(bit_kind),intent(in) :: det_in(Nint,2)
|
implicit none
|
||||||
double precision, intent(out) :: hmono,htwoe,htot,hthree
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: det_in(Nint,2)
|
||||||
|
double precision, intent(out) :: hmono, htwoe, htot, hthree
|
||||||
|
|
||||||
integer(bit_kind) :: hole(Nint,2)
|
integer(bit_kind) :: hole(Nint,2)
|
||||||
integer(bit_kind) :: particle(Nint,2)
|
integer(bit_kind) :: particle(Nint,2)
|
||||||
@ -40,7 +56,6 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
|
|||||||
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
||||||
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
||||||
|
|
||||||
|
|
||||||
nexc(1) = 0
|
nexc(1) = 0
|
||||||
nexc(2) = 0
|
nexc(2) = 0
|
||||||
do i=1,Nint
|
do i=1,Nint
|
||||||
@ -55,15 +70,15 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
if (nexc(1)+nexc(2) == 0) then
|
if (nexc(1)+nexc(2) == 0) then
|
||||||
hmono = ref_tc_energy_1e
|
hmono = ref_tc_energy_1e
|
||||||
htwoe = ref_tc_energy_2e
|
htwoe = ref_tc_energy_2e
|
||||||
hthree= ref_tc_energy_3e
|
hthree = ref_tc_energy_3e
|
||||||
htot = ref_tc_energy_tot
|
htot = ref_tc_energy_tot
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
!call debug_det(det_in,Nint)
|
!call debug_det(det_in,Nint)
|
||||||
integer :: tmp(2)
|
integer :: tmp(2)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
||||||
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
|
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
|
||||||
@ -73,27 +88,31 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
|
|||||||
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
|
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
|
||||||
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
|
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
|
||||||
|
|
||||||
|
hmono = ref_tc_energy_1e
|
||||||
|
htwoe = ref_tc_energy_2e
|
||||||
|
hthree = ref_tc_energy_3e
|
||||||
|
|
||||||
det_tmp = ref_bitmask
|
det_tmp = ref_bitmask
|
||||||
hmono = ref_tc_energy_1e
|
|
||||||
htwoe = ref_tc_energy_2e
|
do ispin = 1, 2
|
||||||
hthree= ref_tc_energy_3e
|
|
||||||
do ispin=1,2
|
|
||||||
na = elec_num_tab(ispin)
|
na = elec_num_tab(ispin)
|
||||||
nb = elec_num_tab(iand(ispin,1)+1)
|
nb = elec_num_tab(iand(ispin,1)+1)
|
||||||
do i=1,nexc(ispin)
|
do i = 1, nexc(ispin)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb)
|
call ac_tc_operator(occ_particle(i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe,hthree, Nint,na,nb)
|
call a_tc_operator (occ_hole (i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
htot = hmono+htwoe+hthree+nuclear_repulsion
|
|
||||||
|
htot = hmono + htwoe + hthree + nuclear_repulsion
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
! ---
|
||||||
use bitmasks
|
|
||||||
implicit none
|
subroutine ac_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Routine that computes one- and two-body energy corresponding
|
! Routine that computes one- and two-body energy corresponding
|
||||||
!
|
!
|
||||||
@ -105,17 +124,20 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
|||||||
!
|
!
|
||||||
! and the quantities hmono,htwoe,hthree are INCREMENTED
|
! and the quantities hmono,htwoe,hthree are INCREMENTED
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: iorb, ispin, Nint
|
|
||||||
integer, intent(inout) :: na, nb
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: iorb, ispin, Nint
|
||||||
|
integer, intent(inout) :: na, nb
|
||||||
integer(bit_kind), intent(inout) :: key(Nint,2)
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
||||||
double precision, intent(inout) :: hmono,htwoe,hthree
|
double precision, intent(inout) :: hmono, htwoe, hthree
|
||||||
|
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
integer :: other_spin
|
integer :: other_spin
|
||||||
integer :: k,l,i,jj,mm,j,m
|
integer :: k, l, i, jj, mm, j, m
|
||||||
double precision :: direct_int, exchange_int
|
integer :: tmp(2)
|
||||||
|
double precision :: direct_int, exchange_int
|
||||||
|
|
||||||
|
|
||||||
if (iorb < 1) then
|
if (iorb < 1) then
|
||||||
print *, irp_here, ': iorb < 1'
|
print *, irp_here, ': iorb < 1'
|
||||||
print *, iorb, mo_num
|
print *, iorb, mo_num
|
||||||
@ -131,7 +153,6 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
|||||||
ASSERT (ispin < 3)
|
ASSERT (ispin < 3)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
|
|
||||||
integer :: tmp(2)
|
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
||||||
ASSERT (tmp(1) == elec_alpha_num)
|
ASSERT (tmp(1) == elec_alpha_num)
|
||||||
@ -147,50 +168,54 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
|||||||
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
|
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
|
||||||
|
|
||||||
! Same spin
|
! Same spin
|
||||||
do i=1,na
|
do i = 1, na
|
||||||
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
! Opposite spin
|
! Opposite spin
|
||||||
do i=1,nb
|
do i = 1, nb
|
||||||
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
|
if(three_body_h_tc .and. (elec_num.gt.2) .and. three_e_3_idx_term) then
|
||||||
!!!!! 3-e part
|
|
||||||
!! same-spin/same-spin
|
!!!!! 3-e part
|
||||||
do j = 1, na
|
!! same-spin/same-spin
|
||||||
jj = occ(j,ispin)
|
do j = 1, na
|
||||||
do m = j+1, na
|
jj = occ(j,ispin)
|
||||||
mm = occ(m,ispin)
|
do m = j+1, na
|
||||||
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
|
mm = occ(m,ispin)
|
||||||
|
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
!! same-spin/oposite-spin
|
||||||
!! same-spin/oposite-spin
|
do j = 1, na
|
||||||
do j = 1, na
|
jj = occ(j,ispin)
|
||||||
jj = occ(j,ispin)
|
do m = 1, nb
|
||||||
do m = 1, nb
|
mm = occ(m,other_spin)
|
||||||
mm = occ(m,other_spin)
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
||||||
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
||||||
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
hthree += direct_int - exchange_int
|
||||||
hthree += direct_int - exchange_int
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
!! oposite-spin/opposite-spin
|
||||||
!! oposite-spin/opposite-spin
|
|
||||||
do j = 1, nb
|
do j = 1, nb
|
||||||
jj = occ(j,other_spin)
|
jj = occ(j,other_spin)
|
||||||
do m = j+1, nb
|
do m = j+1, nb
|
||||||
mm = occ(m,other_spin)
|
mm = occ(m,other_spin)
|
||||||
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
||||||
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
||||||
hthree += direct_int - exchange_int
|
hthree += direct_int - exchange_int
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
na = na+1
|
na = na+1
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -460,14 +485,16 @@ subroutine a_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
|
|||||||
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
|
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
|
||||||
|
|
||||||
! Same spin
|
! Same spin
|
||||||
do i=1,na
|
do i = 1, na
|
||||||
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
htwoe = htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
! Opposite spin
|
! Opposite spin
|
||||||
do i=1,nb
|
do i = 1, nb
|
||||||
htwoe= htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
htwoe = htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
@ -21,7 +21,7 @@ subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
|
|||||||
integer :: degree
|
integer :: degree
|
||||||
|
|
||||||
call get_excitation_degree(key_j, key_i, degree, Nint)
|
call get_excitation_degree(key_j, key_i, degree, Nint)
|
||||||
if(degree.gt.2)then
|
if(degree.gt.2) then
|
||||||
htot = 0.d0
|
htot = 0.d0
|
||||||
else
|
else
|
||||||
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
||||||
@ -55,27 +55,27 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
hmono = 0.d0
|
hmono = 0.d0
|
||||||
htwoe = 0.d0
|
htwoe = 0.d0
|
||||||
htot = 0.d0
|
htot = 0.d0
|
||||||
hthree = 0.D0
|
hthree = 0.d0
|
||||||
|
|
||||||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||||
if(degree.gt.2) return
|
if(degree.gt.2) return
|
||||||
|
|
||||||
if(degree == 0)then
|
if(degree == 0) then
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
||||||
else if (degree == 1)then
|
else if (degree == 1) then
|
||||||
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
else if(degree == 2)then
|
else if(degree == 2) then
|
||||||
call double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
call double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if(three_body_h_tc) then
|
if(three_body_h_tc) then
|
||||||
if(degree == 2) then
|
if(degree == 2) then
|
||||||
if(.not.double_normal_ord.and.elec_num.gt.2.and.three_e_5_idx_term) then
|
if((.not.double_normal_ord) .and. (elec_num .gt. 2) .and. three_e_5_idx_term) then
|
||||||
call double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
call double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||||||
endif
|
endif
|
||||||
else if(degree == 1.and.elec_num.gt.2.and.three_e_4_idx_term) then
|
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
||||||
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||||||
else if(degree == 0.and.elec_num.gt.2.and.three_e_3_idx_term) then
|
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
@ -106,6 +106,8 @@ subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
|||||||
double precision :: get_mo_two_e_integral_tc_int
|
double precision :: get_mo_two_e_integral_tc_int
|
||||||
integer(bit_kind) :: key_i_core(Nint,2)
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
|
|
||||||
|
PROVIDE mo_bi_ortho_tc_two_e
|
||||||
|
|
||||||
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
|
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
|
||||||
!
|
!
|
||||||
! PROVIDE mo_integrals_erf_map core_energy nuclear_repulsion core_bitmask
|
! PROVIDE mo_integrals_erf_map core_energy nuclear_repulsion core_bitmask
|
||||||
@ -135,15 +137,6 @@ subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
|||||||
ii = occ(i,ispin)
|
ii = occ(i,ispin)
|
||||||
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
||||||
|
|
||||||
! if(j1b_gauss .eq. 1) then
|
|
||||||
! print*,'j1b not implemented for bi ortho TC'
|
|
||||||
! print*,'stopping ....'
|
|
||||||
! stop
|
|
||||||
! !hmono += mo_j1b_gauss_hermI (ii,ii) &
|
|
||||||
! ! + mo_j1b_gauss_hermII (ii,ii) &
|
|
||||||
! ! + mo_j1b_gauss_nonherm(ii,ii)
|
|
||||||
! endif
|
|
||||||
|
|
||||||
! if(core_tc_op)then
|
! if(core_tc_op)then
|
||||||
! print*,'core_tc_op not already taken into account for bi ortho'
|
! print*,'core_tc_op not already taken into account for bi ortho'
|
||||||
! print*,'stopping ...'
|
! print*,'stopping ...'
|
||||||
|
@ -41,14 +41,21 @@ subroutine give_all_perm_for_three_e(n,l,k,m,j,i,idx_list,phase)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
double precision function sym_3_e_int_from_6_idx_tensor(n,l,k,m,j,i)
|
! ---
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
double precision function sym_3_e_int_from_6_idx_tensor(n, l, k, m, j, i)
|
||||||
! returns all good combinations of permutations of integrals with the good signs
|
|
||||||
!
|
BEGIN_DOC
|
||||||
! for a given (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
|
! returns all good combinations of permutations of integrals with the good signs
|
||||||
END_DOC
|
!
|
||||||
integer, intent(in) :: n,l,k,m,j,i
|
! for a given (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: n, l, k, m, j, i
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
sym_3_e_int_from_6_idx_tensor = three_body_ints_bi_ort(n,l,k,m,j,i) & ! direct
|
sym_3_e_int_from_6_idx_tensor = three_body_ints_bi_ort(n,l,k,m,j,i) & ! direct
|
||||||
+ three_body_ints_bi_ort(n,l,k,j,i,m) & ! 1st cyclic permutation
|
+ three_body_ints_bi_ort(n,l,k,j,i,m) & ! 1st cyclic permutation
|
||||||
+ three_body_ints_bi_ort(n,l,k,i,m,j) & ! 2nd cyclic permutation
|
+ three_body_ints_bi_ort(n,l,k,i,m,j) & ! 2nd cyclic permutation
|
||||||
@ -56,8 +63,11 @@ double precision function sym_3_e_int_from_6_idx_tensor(n,l,k,m,j,i)
|
|||||||
- three_body_ints_bi_ort(n,l,k,i,j,m) & ! elec 2 is kept fixed
|
- three_body_ints_bi_ort(n,l,k,i,j,m) & ! elec 2 is kept fixed
|
||||||
- three_body_ints_bi_ort(n,l,k,m,i,j) ! elec 3 is kept fixed
|
- three_body_ints_bi_ort(n,l,k,m,i,j) ! elec 3 is kept fixed
|
||||||
|
|
||||||
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
double precision function direct_sym_3_e_int(n,l,k,m,j,i)
|
double precision function direct_sym_3_e_int(n,l,k,m,j,i)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -83,15 +93,25 @@ double precision function direct_sym_3_e_int(n,l,k,m,j,i)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
double precision function three_e_diag_parrallel_spin(m,j,i)
|
! ---
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: i,j,m
|
double precision function three_e_diag_parrallel_spin(m, j, i)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i, j, m
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
three_e_diag_parrallel_spin = three_e_3_idx_direct_bi_ort(m,j,i) ! direct
|
three_e_diag_parrallel_spin = three_e_3_idx_direct_bi_ort(m,j,i) ! direct
|
||||||
three_e_diag_parrallel_spin += three_e_3_idx_cycle_1_bi_ort(m,j,i) + three_e_3_idx_cycle_2_bi_ort(m,j,i) & ! two cyclic permutations
|
three_e_diag_parrallel_spin += three_e_3_idx_cycle_1_bi_ort(m,j,i) + three_e_3_idx_cycle_2_bi_ort(m,j,i) & ! two cyclic permutations
|
||||||
- three_e_3_idx_exch23_bi_ort(m,j,i) - three_e_3_idx_exch13_bi_ort(m,j,i) & ! two first exchange
|
- three_e_3_idx_exch23_bi_ort (m,j,i) - three_e_3_idx_exch13_bi_ort(m,j,i) & ! two first exchange
|
||||||
- three_e_3_idx_exch12_bi_ort(m,j,i) ! last exchange
|
- three_e_3_idx_exch12_bi_ort (m,j,i) ! last exchange
|
||||||
|
|
||||||
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
double precision function three_e_single_parrallel_spin(m,j,k,i)
|
double precision function three_e_single_parrallel_spin(m,j,k,i)
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: i,k,j,m
|
integer, intent(in) :: i,k,j,m
|
||||||
|
@ -8,11 +8,13 @@ program tc_bi_ortho
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
print*, ' nb of states = ', N_states
|
print*, ' nb of states = ', N_states
|
||||||
print*, ' nb of det = ', N_det
|
print*, ' nb of det = ', N_det
|
||||||
@ -20,22 +22,29 @@ program tc_bi_ortho
|
|||||||
call routine_diag()
|
call routine_diag()
|
||||||
call write_tc_energy()
|
call write_tc_energy()
|
||||||
call save_tc_bi_ortho_wavefunction()
|
call save_tc_bi_ortho_wavefunction()
|
||||||
end
|
|
||||||
|
|
||||||
subroutine test
|
|
||||||
implicit none
|
|
||||||
integer :: i,j
|
|
||||||
double precision :: hmono,htwoe,hthree,htot
|
|
||||||
use bitmasks
|
|
||||||
print*,'reading the wave function '
|
|
||||||
do i = 1, N_det
|
|
||||||
call debug_det(psi_det(1,1,i),N_int)
|
|
||||||
print*,i,psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
|
|
||||||
print*,i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine test()
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer :: i, j
|
||||||
|
double precision :: hmono, htwoe, hthree, htot
|
||||||
|
|
||||||
|
print*, 'reading the wave function '
|
||||||
|
do i = 1, N_det
|
||||||
|
call debug_det(psi_det(1,1,i), N_int)
|
||||||
|
print*, i, psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
|
||||||
|
print*, i, psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine routine_diag()
|
subroutine routine_diag()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
@ -1,19 +1,32 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program tc_bi_ortho_prop
|
program tc_bi_ortho_prop
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
! call routine_diag
|
!call routine_diag
|
||||||
call test
|
call test
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine test
|
subroutine test
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i
|
integer :: i
|
||||||
|
@ -1,20 +1,32 @@
|
|||||||
program tc_bi_ortho
|
|
||||||
implicit none
|
! ---
|
||||||
|
|
||||||
|
program tc_cisd_sc2
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
call test
|
call test
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine test
|
! ---
|
||||||
|
|
||||||
|
subroutine test()
|
||||||
implicit none
|
implicit none
|
||||||
! double precision, allocatable :: dressing_dets(:),e_corr_dets(:)
|
! double precision, allocatable :: dressing_dets(:),e_corr_dets(:)
|
||||||
! allocate(dressing_dets(N_det),e_corr_dets(N_det))
|
! allocate(dressing_dets(N_det),e_corr_dets(N_det))
|
||||||
|
@ -1,42 +1,56 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, index_HF_psi_det]
|
! ---
|
||||||
implicit none
|
|
||||||
integer :: i,degree
|
BEGIN_PROVIDER [integer, index_HF_psi_det]
|
||||||
do i = 1, N_det
|
|
||||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
|
||||||
if(degree == 0)then
|
|
||||||
index_HF_psi_det = i
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
subroutine diagonalize_CI_tc
|
|
||||||
implicit none
|
implicit none
|
||||||
|
integer :: i, degree
|
||||||
|
|
||||||
|
do i = 1, N_det
|
||||||
|
call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
|
||||||
|
if(degree == 0) then
|
||||||
|
index_HF_psi_det = i
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_tc()
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Replace the coefficients of the |CI| states by the coefficients of the
|
! Replace the coefficients of the |CI| states by the coefficients of the
|
||||||
! eigenstates of the |CI| matrix.
|
! eigenstates of the |CI| matrix.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j
|
|
||||||
do j=1,N_states
|
implicit none
|
||||||
do i=1,N_det
|
integer :: i, j
|
||||||
|
|
||||||
|
do j = 1, N_states
|
||||||
|
do i = 1, N_det
|
||||||
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
||||||
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states) ]
|
||||||
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]
|
&BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth , (N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth, (N_states)]
|
&BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth , (N_det,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth, (N_det,N_states)]
|
&BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth , (N_det,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth, (N_det,N_states)]
|
&BEGIN_PROVIDER [double precision, s2_eigvec_tc_bi_orth , (N_states) ]
|
||||||
&BEGIN_PROVIDER [double precision, s2_eigvec_tc_bi_orth, (N_states)]
|
&BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ]
|
||||||
&BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! eigenvalues, right and left eigenvectors of the transcorrelated Hamiltonian on the BI-ORTHO basis
|
! eigenvalues, right and left eigenvectors of the transcorrelated Hamiltonian on the BI-ORTHO basis
|
||||||
@ -44,29 +58,29 @@ end
|
|||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, idx_dress, j, istate, k
|
integer :: i, idx_dress, j, istate, k
|
||||||
|
integer :: i_good_state, i_other_state, i_state
|
||||||
|
integer :: n_real_tc_bi_orth_eigval_right, igood_r, igood_l
|
||||||
logical :: converged, dagger
|
logical :: converged, dagger
|
||||||
integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l
|
double precision, parameter :: alpha = 0.1d0
|
||||||
double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
|
integer, allocatable :: index_good_state_array(:)
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
logical, allocatable :: good_state_array(:)
|
||||||
|
double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:), leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:)
|
||||||
double precision, allocatable :: s2_values_tmp(:), H_prime(:,:), expect_e(:)
|
double precision, allocatable :: s2_values_tmp(:), H_prime(:,:), expect_e(:)
|
||||||
double precision, parameter :: alpha = 0.1d0
|
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
|
||||||
integer :: i_good_state,i_other_state, i_state
|
double precision, allocatable :: Stmp(:,:)
|
||||||
integer, allocatable :: index_good_state_array(:)
|
|
||||||
logical, allocatable :: good_state_array(:)
|
|
||||||
double precision, allocatable :: coef_hf_r(:),coef_hf_l(:)
|
|
||||||
double precision, allocatable :: Stmp(:,:)
|
|
||||||
integer, allocatable :: iorder(:)
|
|
||||||
|
|
||||||
PROVIDE N_det N_int
|
PROVIDE N_det N_int
|
||||||
|
|
||||||
if(n_det .le. N_det_max_full) then
|
if(N_det .le. N_det_max_full) then
|
||||||
|
|
||||||
allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det),expect_e(N_det))
|
allocate(reigvec_tc_bi_orth_tmp(N_det,N_det), leigvec_tc_bi_orth_tmp(N_det,N_det), eigval_right_tmp(N_det), expect_e(N_det))
|
||||||
allocate (H_prime(N_det,N_det),s2_values_tmp(N_det))
|
allocate(H_prime(N_det,N_det), s2_values_tmp(N_det))
|
||||||
|
|
||||||
H_prime(1:N_det,1:N_det) = htilde_matrix_elmt_bi_ortho(1:N_det,1:N_det)
|
H_prime(1:N_det,1:N_det) = htilde_matrix_elmt_bi_ortho(1:N_det,1:N_det)
|
||||||
if(s2_eig) then
|
if(s2_eig) then
|
||||||
H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
|
H_prime(1:N_det,1:N_det) += alpha * S2_matrix_all_dets(1:N_det,1:N_det)
|
||||||
do j=1,N_det
|
do j = 1, N_det
|
||||||
H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
|
H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
|
@ -31,7 +31,9 @@
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
|
||||||
implicit none
|
implicit none
|
||||||
integer ::i,j
|
integer ::i,j
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
|
@ -12,10 +12,9 @@ program tc_som
|
|||||||
print *, ' do not forget to do tc-scf first'
|
print *, ' do not forget to do tc-scf first'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
PROVIDE mu_erf
|
PROVIDE mu_erf
|
||||||
|
@ -5,27 +5,34 @@ subroutine write_tc_energy()
|
|||||||
integer :: i, j, k
|
integer :: i, j, k
|
||||||
double precision :: hmono, htwoe, hthree, htot
|
double precision :: hmono, htwoe, hthree, htot
|
||||||
double precision :: E_TC, O_TC
|
double precision :: E_TC, O_TC
|
||||||
|
double precision :: E_1e, E_2e, E_3e
|
||||||
|
|
||||||
do k = 1, n_states
|
do k = 1, n_states
|
||||||
|
|
||||||
E_TC = 0.d0
|
E_TC = 0.d0
|
||||||
|
E_1e = 0.d0
|
||||||
|
E_2e = 0.d0
|
||||||
|
E_3e = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
!htot = htilde_matrix_elmt_bi_ortho(i,j)
|
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||||
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
|
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
|
||||||
!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
|
E_1e = E_1e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hmono
|
||||||
|
E_2e = E_2e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htwoe
|
||||||
|
E_3e = E_3e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hthree
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
O_TC = 0.d0
|
O_TC = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
!O_TC = O_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(i,k)
|
|
||||||
O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
|
O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
print *, ' state :', k
|
print *, ' state :', k
|
||||||
print *, " E_TC = ", E_TC / O_TC
|
print *, " E_TC = ", E_TC / O_TC
|
||||||
|
print *, " E_1e = ", E_1e / O_TC
|
||||||
|
print *, " E_2e = ", E_2e / O_TC
|
||||||
|
print *, " E_3e = ", E_3e / O_TC
|
||||||
print *, " O_TC = ", O_TC
|
print *, " O_TC = ", O_TC
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
@ -1,21 +1,34 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_natorb
|
program test_natorb
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
|
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
call routine
|
call routine()
|
||||||
! call test
|
! call test()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine routine
|
! ---
|
||||||
|
|
||||||
|
subroutine routine()
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
|
double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
|
||||||
allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
|
allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
|
||||||
|
@ -1,19 +1,32 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_normal_order
|
program test_normal_order
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
call provide_all_three_ints_bi_ortho
|
call provide_all_three_ints_bi_ortho()
|
||||||
call test
|
call test()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine test
|
subroutine test
|
||||||
implicit none
|
implicit none
|
||||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||||
|
@ -1,14 +1,22 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_tc
|
program test_tc
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
implicit none
|
||||||
my_grid_becke = .True.
|
|
||||||
my_n_pt_r_grid = 30
|
my_grid_becke = .True.
|
||||||
my_n_pt_a_grid = 50
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
read_wf = .True.
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
touch read_wf
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
call routine_test_s2
|
|
||||||
call routine_test_s2_davidson
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
|
||||||
|
call routine_test_s2
|
||||||
|
call routine_test_s2_davidson
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine routine_test_s2
|
subroutine routine_test_s2
|
||||||
|
@ -1,15 +1,24 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program tc_bi_ortho
|
program tc_bi_ortho
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
! call test_h_u0
|
! call test_h_u0
|
||||||
! call test_slater_tc_opt
|
! call test_slater_tc_opt
|
||||||
@ -19,6 +28,9 @@ program tc_bi_ortho
|
|||||||
! call timing_double
|
! call timing_double
|
||||||
|
|
||||||
call test_no()
|
call test_no()
|
||||||
|
!call test_no_aba()
|
||||||
|
!call test_no_aab()
|
||||||
|
!call test_no_aaa()
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine test_h_u0
|
subroutine test_h_u0
|
||||||
@ -297,4 +309,126 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine test_no_aba()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision :: accu, contrib, new, ref, thr
|
||||||
|
|
||||||
|
print*, ' testing no_aba_contraction ...'
|
||||||
|
|
||||||
|
thr = 1d-8
|
||||||
|
|
||||||
|
PROVIDE no_aba_contraction_v0
|
||||||
|
PROVIDE no_aba_contraction
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = no_aba_contraction (l,k,j,i)
|
||||||
|
ref = no_aba_contraction_v0(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem on no_aba_contraction'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on no_aba_contraction = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
|
subroutine test_no_aab()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision :: accu, contrib, new, ref, thr
|
||||||
|
|
||||||
|
print*, ' testing no_aab_contraction ...'
|
||||||
|
|
||||||
|
thr = 1d-8
|
||||||
|
|
||||||
|
PROVIDE no_aab_contraction_v0
|
||||||
|
PROVIDE no_aab_contraction
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = no_aab_contraction (l,k,j,i)
|
||||||
|
ref = no_aab_contraction_v0(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem on no_aab_contraction'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on no_aab_contraction = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine test_no_aaa()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision :: accu, contrib, new, ref, thr
|
||||||
|
|
||||||
|
print*, ' testing no_aaa_contraction ...'
|
||||||
|
|
||||||
|
thr = 1d-8
|
||||||
|
|
||||||
|
PROVIDE no_aaa_contraction_v0
|
||||||
|
PROVIDE no_aaa_contraction
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
|
||||||
|
new = no_aaa_contraction (l,k,j,i)
|
||||||
|
ref = no_aaa_contraction_v0(l,k,j,i)
|
||||||
|
contrib = dabs(new - ref)
|
||||||
|
accu += contrib
|
||||||
|
if(contrib .gt. thr) then
|
||||||
|
print*, ' problem on no_aaa_contraction'
|
||||||
|
print*, l, k, j, i
|
||||||
|
print*, ref, new, contrib
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*, ' accu on no_aaa_contraction = ', accu / dble(mo_num)**4
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
@ -1,22 +1,32 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
program test_tc_fock
|
program test_tc_fock
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
print *, 'Hello world'
|
print *, 'Hello world'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
||||||
|
|
||||||
!call routine_1
|
!call routine_1
|
||||||
!call routine_2
|
!call routine_2
|
||||||
! call routine_3()
|
! call routine_3()
|
||||||
|
|
||||||
! call test_3e
|
! call test_3e
|
||||||
call routine_tot
|
call routine_tot
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
@ -130,6 +130,12 @@ doc: exponents of the 1-body Jastrow
|
|||||||
interface: ezfio
|
interface: ezfio
|
||||||
size: (nuclei.nucl_num)
|
size: (nuclei.nucl_num)
|
||||||
|
|
||||||
|
[j1b_pen_coef]
|
||||||
|
type: double precision
|
||||||
|
doc: coefficients of the 1-body Jastrow
|
||||||
|
interface: ezfio
|
||||||
|
size: (nuclei.nucl_num)
|
||||||
|
|
||||||
[j1b_coeff]
|
[j1b_coeff]
|
||||||
type: double precision
|
type: double precision
|
||||||
doc: coeff of the 1-body Jastrow
|
doc: coeff of the 1-body Jastrow
|
||||||
@ -256,3 +262,16 @@ doc: If |true|, use Manu IPP
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: True
|
default: True
|
||||||
|
|
||||||
|
[tc_grid1_a]
|
||||||
|
type: integer
|
||||||
|
doc: size of angular grid over r1
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 50
|
||||||
|
|
||||||
|
[tc_grid1_r]
|
||||||
|
type: integer
|
||||||
|
doc: size of radial grid over r1
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 30
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,17 +1,22 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
|
BEGIN_PROVIDER [ double precision, j1b_pen , (nucl_num) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, j1b_pen_coef, (nucl_num) ]
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! exponents of the 1-body Jastrow
|
! parameters of the 1-body Jastrow
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
logical :: exists
|
logical :: exists
|
||||||
|
integer :: i
|
||||||
|
integer :: ierr
|
||||||
|
|
||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_has_tc_keywords_j1b_pen(exists)
|
call ezfio_has_tc_keywords_j1b_pen(exists)
|
||||||
endif
|
endif
|
||||||
@ -23,7 +28,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
|
|||||||
|
|
||||||
IRP_IF MPI
|
IRP_IF MPI
|
||||||
include 'mpif.h'
|
include 'mpif.h'
|
||||||
integer :: ierr
|
|
||||||
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
if (ierr /= MPI_SUCCESS) then
|
||||||
stop 'Unable to read j1b_pen with MPI'
|
stop 'Unable to read j1b_pen with MPI'
|
||||||
@ -31,7 +35,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
|
|||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
|
|
||||||
if (exists) then
|
if (exists) then
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
|
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
|
||||||
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
|
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
|
||||||
@ -42,19 +45,54 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
|
|||||||
endif
|
endif
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
endif
|
endif
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
integer :: i
|
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
j1b_pen(i) = 1d5
|
j1b_pen(i) = 1d5
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
endif
|
endif
|
||||||
print*,'parameters for nuclei jastrow'
|
|
||||||
do i = 1, nucl_num
|
! ---
|
||||||
print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
|
|
||||||
enddo
|
if (mpi_master) then
|
||||||
|
call ezfio_has_tc_keywords_j1b_pen_coef(exists)
|
||||||
|
endif
|
||||||
|
|
||||||
|
IRP_IF MPI_DEBUG
|
||||||
|
print *, irp_here, mpi_rank
|
||||||
|
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
|
if (ierr /= MPI_SUCCESS) then
|
||||||
|
stop 'Unable to read j1b_pen_coef with MPI'
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
if (exists) then
|
||||||
|
if (mpi_master) then
|
||||||
|
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen_coef ] <<<<< ..'
|
||||||
|
call ezfio_get_tc_keywords_j1b_pen_coef(j1b_pen_coef)
|
||||||
|
IRP_IF MPI
|
||||||
|
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
|
if (ierr /= MPI_SUCCESS) then
|
||||||
|
stop 'Unable to read j1b_pen_coef with MPI'
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
do i = 1, nucl_num
|
||||||
|
j1b_pen_coef(i) = 1d0
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
print *, ' parameters for nuclei jastrow'
|
||||||
|
print *, ' i, Z, j1b_pen, j1b_pen_coef'
|
||||||
|
do i = 1, nucl_num
|
||||||
|
write(*,"(I4, 2x, 3(E15.7, 2X))"), i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -114,3 +152,4 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
@ -10,8 +10,9 @@ program combine_lr_tcscf
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
bi_ortho = .True.
|
bi_ortho = .True.
|
||||||
|
@ -1,30 +1,36 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
|
BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
|
||||||
implicit none
|
|
||||||
|
implicit none
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: contrib
|
double precision :: contrib
|
||||||
|
|
||||||
fock_3_mat = 0.d0
|
fock_3_mat = 0.d0
|
||||||
if(.not.bi_ortho.and.three_body_h_tc)then
|
if(.not.bi_ortho .and. three_body_h_tc) then
|
||||||
call give_fock_ia_three_e_total(1,1,contrib)
|
|
||||||
!! !$OMP PARALLEL &
|
call give_fock_ia_three_e_total(1, 1, contrib)
|
||||||
!! !$OMP DEFAULT (NONE) &
|
!! !$OMP PARALLEL &
|
||||||
!! !$OMP PRIVATE (i,j,m,integral) &
|
!! !$OMP DEFAULT (NONE) &
|
||||||
!! !$OMP SHARED (mo_num,three_body_3_index)
|
!! !$OMP PRIVATE (i,j,m,integral) &
|
||||||
!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
|
!! !$OMP SHARED (mo_num,three_body_3_index)
|
||||||
do i = 1, mo_num
|
!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
|
||||||
do j = 1, mo_num
|
do i = 1, mo_num
|
||||||
call give_fock_ia_three_e_total(j,i,contrib)
|
do j = 1, mo_num
|
||||||
fock_3_mat(j,i) = -contrib
|
call give_fock_ia_three_e_total(j,i,contrib)
|
||||||
enddo
|
fock_3_mat(j,i) = -contrib
|
||||||
enddo
|
enddo
|
||||||
else if(bi_ortho.and.three_body_h_tc)then
|
enddo
|
||||||
!! !$OMP END DO
|
!else if(bi_ortho.and.three_body_h_tc) then
|
||||||
!! !$OMP END PARALLEL
|
!! !$OMP END DO
|
||||||
!! do i = 1, mo_num
|
!! !$OMP END PARALLEL
|
||||||
!! do j = 1, i-1
|
!! do i = 1, mo_num
|
||||||
!! mat_three(j,i) = mat_three(i,j)
|
!! do j = 1, i-1
|
||||||
!! enddo
|
!! mat_three(j,i) = mat_three(i,j)
|
||||||
!! enddo
|
!! enddo
|
||||||
endif
|
!! enddo
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -72,6 +78,7 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
! TODO DGEMM
|
||||||
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
|
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -100,7 +107,7 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
|
|||||||
do i = 1, elec_beta_num
|
do i = 1, elec_beta_num
|
||||||
do j = 1, elec_beta_num
|
do j = 1, elec_beta_num
|
||||||
do k = 1, elec_beta_num
|
do k = 1, elec_beta_num
|
||||||
call give_integrals_3_body(k, j, i, j, i, k,exchange_int_231)
|
call give_integrals_3_body(k, j, i, j, i, k, exchange_int_231)
|
||||||
diag_three_elem_hf += two_third * exchange_int_231
|
diag_three_elem_hf += two_third * exchange_int_231
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -1,17 +1,26 @@
|
|||||||
program print_angles
|
|
||||||
implicit none
|
! ---
|
||||||
BEGIN_DOC
|
|
||||||
! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix
|
program minimize_tc_angles
|
||||||
END_DOC
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_n_pt_r_grid my_n_pt_a_grid
|
touch my_n_pt_r_grid my_n_pt_a_grid
|
||||||
! call sort_by_tc_fock
|
|
||||||
|
! call sort_by_tc_fock
|
||||||
|
|
||||||
! TODO
|
! TODO
|
||||||
! check if rotations of orbitals affect the TC energy
|
! check if rotations of orbitals affect the TC energy
|
||||||
! and refuse the step
|
! and refuse the step
|
||||||
call minimize_tc_orb_angles
|
call minimize_tc_orb_angles
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -1,6 +1,9 @@
|
|||||||
program molden
|
! ---
|
||||||
|
|
||||||
|
program molden_lr_mos
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -8,19 +11,26 @@ program molden
|
|||||||
print *, 'starting ...'
|
print *, 'starting ...'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
call molden_lr
|
!call molden_lr
|
||||||
|
call molden_l()
|
||||||
|
call molden_r()
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine molden_lr
|
subroutine molden_lr
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Produces a Molden file
|
! Produces a Molden file
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
character*(128) :: output
|
character*(128) :: output
|
||||||
integer :: i_unit_output,getUnitAndOpen
|
integer :: i_unit_output,getUnitAndOpen
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
@ -37,7 +47,7 @@ subroutine molden_lr
|
|||||||
|
|
||||||
write(i_unit_output,'(A)') '[Atoms] Angs'
|
write(i_unit_output,'(A)') '[Atoms] Angs'
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
||||||
trim(element_name(int(nucl_charge(i)))), &
|
trim(element_name(int(nucl_charge(i)))), &
|
||||||
i, &
|
i, &
|
||||||
int(nucl_charge(i)), &
|
int(nucl_charge(i)), &
|
||||||
@ -174,3 +184,314 @@ subroutine molden_lr
|
|||||||
close(i_unit_output)
|
close(i_unit_output)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine molden_l()
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Produces a Molden file
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
character*(128) :: output
|
||||||
|
integer :: i_unit_output, getUnitAndOpen
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision, parameter :: a0 = 0.529177249d0
|
||||||
|
|
||||||
|
PROVIDE ezfio_filename
|
||||||
|
PROVIDE mo_l_coef
|
||||||
|
|
||||||
|
output=trim(ezfio_filename)//'_left.mol'
|
||||||
|
print*,'output = ',trim(output)
|
||||||
|
|
||||||
|
i_unit_output = getUnitAndOpen(output,'w')
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[Molden Format]'
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[Atoms] Angs'
|
||||||
|
do i = 1, nucl_num
|
||||||
|
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
||||||
|
trim(element_name(int(nucl_charge(i)))), &
|
||||||
|
i, &
|
||||||
|
int(nucl_charge(i)), &
|
||||||
|
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[GTO]'
|
||||||
|
|
||||||
|
character*(1) :: character_shell
|
||||||
|
integer :: i_shell,i_prim,i_ao
|
||||||
|
integer :: iorder(ao_num)
|
||||||
|
integer :: nsort(ao_num)
|
||||||
|
|
||||||
|
i_shell = 0
|
||||||
|
i_prim = 0
|
||||||
|
do i=1,nucl_num
|
||||||
|
write(i_unit_output,*) i, 0
|
||||||
|
do j=1,nucl_num_shell_aos(i)
|
||||||
|
i_shell +=1
|
||||||
|
i_ao = nucl_list_shell_aos(i,j)
|
||||||
|
character_shell = trim(ao_l_char(i_ao))
|
||||||
|
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
|
||||||
|
do k = 1, ao_prim_num(i_ao)
|
||||||
|
i_prim +=1
|
||||||
|
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
|
||||||
|
enddo
|
||||||
|
l = i_ao
|
||||||
|
do while ( ao_l(l) == ao_l(i_ao) )
|
||||||
|
nsort(l) = i*10000 + j*100
|
||||||
|
l += 1
|
||||||
|
if (l > ao_num) exit
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
write(i_unit_output,*)''
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
do i=1,ao_num
|
||||||
|
iorder(i) = i
|
||||||
|
! p
|
||||||
|
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
! d
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
! f
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 7
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 8
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 9
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 10
|
||||||
|
! g
|
||||||
|
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 7
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 8
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 9
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 10
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 11
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 12
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 13
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 14
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 15
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call isort(nsort,iorder,ao_num)
|
||||||
|
write(i_unit_output,'(A)') '[MO]'
|
||||||
|
do i=1,mo_num
|
||||||
|
write (i_unit_output,*) 'Sym= 1'
|
||||||
|
write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
|
||||||
|
write (i_unit_output,*) 'Spin= Alpha'
|
||||||
|
write (i_unit_output,*) 'Occup=', mo_occ(i)
|
||||||
|
do j=1,ao_num
|
||||||
|
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
close(i_unit_output)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine molden_r()
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Produces a Molden file
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
character*(128) :: output
|
||||||
|
integer :: i_unit_output, getUnitAndOpen
|
||||||
|
integer :: i, j, k, l
|
||||||
|
double precision, parameter :: a0 = 0.529177249d0
|
||||||
|
|
||||||
|
PROVIDE ezfio_filename
|
||||||
|
|
||||||
|
output=trim(ezfio_filename)//'_right.mol'
|
||||||
|
print*,'output = ',trim(output)
|
||||||
|
|
||||||
|
i_unit_output = getUnitAndOpen(output,'w')
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[Molden Format]'
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[Atoms] Angs'
|
||||||
|
do i = 1, nucl_num
|
||||||
|
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
||||||
|
trim(element_name(int(nucl_charge(i)))), &
|
||||||
|
i, &
|
||||||
|
int(nucl_charge(i)), &
|
||||||
|
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
write(i_unit_output,'(A)') '[GTO]'
|
||||||
|
|
||||||
|
character*(1) :: character_shell
|
||||||
|
integer :: i_shell,i_prim,i_ao
|
||||||
|
integer :: iorder(ao_num)
|
||||||
|
integer :: nsort(ao_num)
|
||||||
|
|
||||||
|
i_shell = 0
|
||||||
|
i_prim = 0
|
||||||
|
do i=1,nucl_num
|
||||||
|
write(i_unit_output,*) i, 0
|
||||||
|
do j=1,nucl_num_shell_aos(i)
|
||||||
|
i_shell +=1
|
||||||
|
i_ao = nucl_list_shell_aos(i,j)
|
||||||
|
character_shell = trim(ao_l_char(i_ao))
|
||||||
|
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
|
||||||
|
do k = 1, ao_prim_num(i_ao)
|
||||||
|
i_prim +=1
|
||||||
|
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
|
||||||
|
enddo
|
||||||
|
l = i_ao
|
||||||
|
do while ( ao_l(l) == ao_l(i_ao) )
|
||||||
|
nsort(l) = i*10000 + j*100
|
||||||
|
l += 1
|
||||||
|
if (l > ao_num) exit
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
write(i_unit_output,*)''
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
do i=1,ao_num
|
||||||
|
iorder(i) = i
|
||||||
|
! p
|
||||||
|
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
! d
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
! f
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 7
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 8
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 9
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 10
|
||||||
|
! g
|
||||||
|
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 1
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 2
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
|
||||||
|
nsort(i) += 3
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 4
|
||||||
|
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 5
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 6
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 7
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 8
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
|
||||||
|
nsort(i) += 9
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
|
||||||
|
nsort(i) += 10
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 11
|
||||||
|
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 12
|
||||||
|
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 13
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
|
||||||
|
nsort(i) += 14
|
||||||
|
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
|
||||||
|
nsort(i) += 15
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call isort(nsort, iorder, ao_num)
|
||||||
|
write(i_unit_output,'(A)') '[MO]'
|
||||||
|
do i=1,mo_num
|
||||||
|
write (i_unit_output,*) 'Sym= 1'
|
||||||
|
write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
|
||||||
|
write (i_unit_output,*) 'Spin= Alpha'
|
||||||
|
write (i_unit_output,*) 'Occup=', mo_occ(i)
|
||||||
|
do j=1,ao_num
|
||||||
|
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
close(i_unit_output)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -7,10 +7,9 @@ program print_fit_param
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
!call create_guess
|
!call create_guess
|
||||||
|
51
src/tc_scf/print_tcscf_energy.irp.f
Normal file
51
src/tc_scf/print_tcscf_energy.irp.f
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
program print_tcscf_energy
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! TODO : Put the documentation of the program here
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
print *, 'Hello world'
|
||||||
|
my_grid_becke = .True.
|
||||||
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
|
call main()
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine main()
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
|
||||||
|
|
||||||
|
PROVIDE mu_erf
|
||||||
|
PROVIDE j1b_type
|
||||||
|
|
||||||
|
print*, ' mu_erf = ', mu_erf
|
||||||
|
print*, ' j1b_type = ', j1b_type
|
||||||
|
|
||||||
|
etc_tot = TC_HF_energy
|
||||||
|
etc_1e = TC_HF_one_e_energy
|
||||||
|
etc_2e = TC_HF_two_e_energy
|
||||||
|
etc_3e = 0.d0
|
||||||
|
if(three_body_h_tc) then
|
||||||
|
!etc_3e = diag_three_elem_hf
|
||||||
|
etc_3e = tcscf_energy_3e_naive
|
||||||
|
endif
|
||||||
|
|
||||||
|
print *, " E_TC = ", etc_tot
|
||||||
|
print *, " E_1e = ", etc_1e
|
||||||
|
print *, " E_2e = ", etc_2e
|
||||||
|
print *, " E_3e = ", etc_3e
|
||||||
|
|
||||||
|
return
|
||||||
|
end subroutine main
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
@ -10,8 +10,9 @@ program rotate_tcscf_orbitals
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
bi_ortho = .True.
|
bi_ortho = .True.
|
||||||
|
@ -10,10 +10,9 @@ program tc_petermann_factor
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
call main()
|
call main()
|
||||||
|
@ -13,10 +13,11 @@ program tc_scf
|
|||||||
print *, ' starting ...'
|
print *, ' starting ...'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
|
||||||
my_n_pt_a_grid = 50
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
PROVIDE mu_erf
|
PROVIDE mu_erf
|
||||||
|
80
src/tc_scf/tcscf_energy_naive.irp.f
Normal file
80
src/tc_scf/tcscf_energy_naive.irp.f
Normal file
@ -0,0 +1,80 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k
|
||||||
|
integer :: neu, ned, D(elec_num)
|
||||||
|
integer :: ii, jj, kk
|
||||||
|
integer :: si, sj, sk
|
||||||
|
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
|
||||||
|
double precision :: I_tot
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
|
neu = elec_alpha_num
|
||||||
|
ned = elec_beta_num
|
||||||
|
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
|
||||||
|
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
|
||||||
|
|
||||||
|
!print*, "D = "
|
||||||
|
!do i = 1, elec_num
|
||||||
|
! ii = (D(i) - 1) / 2 + 1
|
||||||
|
! si = mod(D(i), 2)
|
||||||
|
! print*, i, D(i), ii, si
|
||||||
|
!enddo
|
||||||
|
|
||||||
|
tcscf_energy_3e_naive = 0.d0
|
||||||
|
|
||||||
|
do i = 1, elec_num - 2
|
||||||
|
ii = (D(i) - 1) / 2 + 1
|
||||||
|
si = mod(D(i), 2)
|
||||||
|
|
||||||
|
do j = i + 1, elec_num - 1
|
||||||
|
jj = (D(j) - 1) / 2 + 1
|
||||||
|
sj = mod(D(j), 2)
|
||||||
|
|
||||||
|
do k = j + 1, elec_num
|
||||||
|
kk = (D(k) - 1) / 2 + 1
|
||||||
|
sk = mod(D(k), 2)
|
||||||
|
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
|
||||||
|
I_tot = I_ijk
|
||||||
|
|
||||||
|
if(sj==si .and. sk==sj) then
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
|
||||||
|
I_tot += I_jki
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(sk==si .and. si==sj) then
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
|
||||||
|
I_tot += I_kij
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(sj==si) then
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
|
||||||
|
I_tot -= I_jik
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(sk==sj) then
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
|
||||||
|
I_tot -= I_ikj
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(sk==si) then
|
||||||
|
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
|
||||||
|
I_tot -= I_kji
|
||||||
|
endif
|
||||||
|
|
||||||
|
tcscf_energy_3e_naive += I_tot
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
@ -9,10 +9,9 @@ program test_ints
|
|||||||
print *, ' starting test_ints ...'
|
print *, ' starting test_ints ...'
|
||||||
|
|
||||||
my_grid_becke = .True.
|
my_grid_becke = .True.
|
||||||
my_n_pt_r_grid = 30
|
PROVIDE tc_grid1_a tc_grid1_r
|
||||||
my_n_pt_a_grid = 50
|
my_n_pt_r_grid = tc_grid1_r
|
||||||
! my_n_pt_r_grid = 15 ! small grid for quick debug
|
my_n_pt_a_grid = tc_grid1_a
|
||||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
|
|
||||||
my_extra_grid_becke = .True.
|
my_extra_grid_becke = .True.
|
||||||
@ -280,7 +279,7 @@ subroutine routine_v_ij_u_cst_mu_j1b_test
|
|||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||||
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -506,7 +505,7 @@ subroutine routine_v_ij_u_cst_mu_j1b
|
|||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||||
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -1,24 +1,32 @@
|
|||||||
|
|
||||||
subroutine contrib_3e_diag_sss(i,j,k,integral)
|
subroutine contrib_3e_diag_sss(i, j, k, integral)
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: i,j,k
|
BEGIN_DOC
|
||||||
BEGIN_DOC
|
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
END_DOC
|
||||||
END_DOC
|
|
||||||
double precision, intent(out) :: integral
|
implicit none
|
||||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
integer, intent(in) :: i, j, k
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
double precision, intent(out) :: integral
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
|
||||||
integral = direct_int + c_3_int + c_minus_3_int
|
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
||||||
! negative terms :: exchange contrib
|
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
integral = direct_int + c_3_int + c_minus_3_int
|
||||||
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
|
||||||
integral += - exch_13_int - exch_23_int - exch_12_int
|
! negative terms :: exchange contrib
|
||||||
integral = -integral
|
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
||||||
|
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
||||||
|
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
||||||
|
|
||||||
|
integral += - exch_13_int - exch_23_int - exch_12_int
|
||||||
|
integral = -integral
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine contrib_3e_diag_soo(i,j,k,integral)
|
subroutine contrib_3e_diag_soo(i,j,k,integral)
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: i,j,k
|
integer, intent(in) :: i,j,k
|
||||||
@ -51,23 +59,30 @@ subroutine give_aaa_contrib_bis(integral_aaa)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine give_aaa_contrib(integral_aaa)
|
subroutine give_aaa_contrib(integral_aaa)
|
||||||
implicit none
|
|
||||||
double precision, intent(out) :: integral_aaa
|
implicit none
|
||||||
double precision :: integral
|
integer :: i, j, k
|
||||||
integer :: i,j,k
|
double precision :: integral
|
||||||
integral_aaa = 0.d0
|
double precision, intent(out) :: integral_aaa
|
||||||
do i = 1, elec_alpha_num
|
|
||||||
do j = 1, elec_alpha_num
|
integral_aaa = 0.d0
|
||||||
do k = 1, elec_alpha_num
|
do i = 1, elec_alpha_num
|
||||||
call contrib_3e_diag_sss(i,j,k,integral)
|
do j = 1, elec_alpha_num
|
||||||
integral_aaa += integral
|
do k = 1, elec_alpha_num
|
||||||
enddo
|
call contrib_3e_diag_sss(i, j, k, integral)
|
||||||
|
integral_aaa += integral
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
integral_aaa *= 1.d0/6.d0
|
||||||
integral_aaa *= 1.d0/6.d0
|
|
||||||
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine give_aab_contrib(integral_aab)
|
subroutine give_aab_contrib(integral_aab)
|
||||||
implicit none
|
implicit none
|
||||||
|
@ -418,7 +418,7 @@ subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)
|
|||||||
xab = xa-xb
|
xab = xa-xb
|
||||||
ab = ab*p_inv
|
ab = ab*p_inv
|
||||||
k = ab*xab*xab
|
k = ab*xab*xab
|
||||||
if (k > 40.d0) then
|
if (k > 400.d0) then
|
||||||
k=0.d0
|
k=0.d0
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
Loading…
Reference in New Issue
Block a user