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Improved AosxAos representations of 1e-Jastrow
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@ -65,5 +65,8 @@ are defined by the tables `j1e_coef` and `j1e_expo`, respectively.
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<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7Du_%7B1e%7D(%5Cmathbf%7Br%7D_1)=-%5Cfrac%7BN-1%7D%7B2N%7D%5C,%5Csum_%7B%5Csigma%7D%5C,%5Cint%20d%5Cmathbf%7Br%7D_2%5C,%5Crho%5E%7B%5Csigma%7D(%5Cmathbf%7Br%7D_2)%5C,u_%7B2e%7D(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)">
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</p>
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- if `j1e_type` is **Charge_Harmonizer_AO**: The one-electron Jastrow factor **Charge_Harmonizer** is fitted by the atomic orbitals
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- if `j1e_type` is **Charge_Harmonizer_AO**: The one-electron Jastrow factor **Charge_Harmonizer** is fitted by the product of atomic orbitals:
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<p align="center">
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<img src="https://latex.codecogs.com/png.image?\inline&space;\large&space;\dpi{300}\bg{white}&space;u_{1e}(\mathbf{r})=\sum_{\alpha,\beta}C_{\alpha,\beta}\chi_{\alpha}(\mathbf{r})\chi_{\beta}(\mathbf{r})">
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</p>
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@ -231,96 +231,22 @@ END_PROVIDER
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! !$OMP END PARALLEL
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!
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! deallocate(coef_fit)
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!
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! elseif(j1e_type .eq. "Charge_Harmonizer_AO2") then
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!
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! ! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
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! ! where
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! ! \chi_{\eta} are the AOs
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! ! C_{\eta,\beta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
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! !
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! ! The - sign is in the parameters C_{\eta,\beta}
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!
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! PROVIDE aos_grad_in_r_array
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!
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! allocate(coef_fit2(ao_num*ao_num))
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!
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! if(mpi_master) then
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! call ezfio_has_jastrow_j1e_coef_ao2(exists)
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! endif
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! IRP_IF MPI_DEBUG
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! print *, irp_here, mpi_rank
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! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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! IRP_ENDIF
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! IRP_IF MPI
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! call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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! if (ierr /= MPI_SUCCESS) then
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! stop 'Unable to read j1e_coef_ao2 with MPI'
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! endif
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! IRP_ENDIF
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! if(exists) then
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! if(mpi_master) then
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! write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
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! call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
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! IRP_IF MPI
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! call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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! if (ierr /= MPI_SUCCESS) then
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! stop 'Unable to read j1e_coef_ao2 with MPI'
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! endif
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! IRP_ENDIF
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! endif
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! else
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!
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! call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
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! call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
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!
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! endif
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!
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (i, j, ij, ipoint, c) &
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! !$OMP SHARED (n_points_final_grid, ao_num, &
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! !$OMP aos_grad_in_r_array, coef_fit2, &
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! !$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
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! !$OMP DO SCHEDULE (static)
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! do ipoint = 1, n_points_final_grid
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!
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! j1e_gradx(ipoint) = 0.d0
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! j1e_grady(ipoint) = 0.d0
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! j1e_gradz(ipoint) = 0.d0
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!
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! do i = 1, ao_num
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! do j = 1, ao_num
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! ij = (i-1)*ao_num + j
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!
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! c = coef_fit2(ij)
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!
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! j1e_gradx(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,1) + aos_grad_in_r_array(i,ipoint,1) * aos_in_r_array(j,ipoint))
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! j1e_grady(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,2) + aos_grad_in_r_array(i,ipoint,2) * aos_in_r_array(j,ipoint))
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! j1e_gradz(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,3) + aos_grad_in_r_array(i,ipoint,3) * aos_in_r_array(j,ipoint))
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! deallocate(coef_fit2)
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elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
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! \sum_{\eta} \vec{C}_{\eta} \chi_{\eta}
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! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
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! where
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! \chi_{\eta} are the AOs
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! \vec{C}_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
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! C_{\eta,\beta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
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!
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! The - sign is in the parameters \vec{C}_{\eta}
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! The - sign is in the parameters C_{\eta,\beta}
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PROVIDE aos_grad_in_r_array
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allocate(coef_fit3(ao_num,3))
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allocate(coef_fit2(ao_num*ao_num))
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if(mpi_master) then
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call ezfio_has_jastrow_j1e_coef_ao3(exists)
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call ezfio_has_jastrow_j1e_coef_ao2(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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@ -328,34 +254,34 @@ END_PROVIDER
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read j1e_coef_ao3 with MPI'
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stop 'Unable to read j1e_coef_ao2 with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao3 ] <<<<< ..'
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call ezfio_get_jastrow_j1e_coef_ao3(coef_fit3)
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write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
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call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
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IRP_IF MPI
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call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read j1e_coef_ao3 with MPI'
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stop 'Unable to read j1e_coef_ao2 with MPI'
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endif
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IRP_ENDIF
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endif
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else
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call get_j1e_coef_fit_ao3(ao_num, coef_fit3)
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call ezfio_set_jastrow_j1e_coef_ao3(coef_fit3)
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call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
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call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
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endif
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, ipoint, cx, cy, cz) &
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!$OMP PRIVATE (i, j, ij, ipoint, c) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP aos_grad_in_r_array, coef_fit3, &
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!$OMP aos_grad_in_r_array, coef_fit2, &
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!$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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@ -363,20 +289,95 @@ END_PROVIDER
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j1e_gradx(ipoint) = 0.d0
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j1e_grady(ipoint) = 0.d0
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j1e_gradz(ipoint) = 0.d0
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do i = 1, ao_num
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cx = coef_fit3(i,1)
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cy = coef_fit3(i,2)
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cz = coef_fit3(i,3)
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j1e_gradx(ipoint) += cx * aos_in_r_array(i,ipoint)
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j1e_grady(ipoint) += cy * aos_in_r_array(i,ipoint)
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j1e_gradz(ipoint) += cz * aos_in_r_array(i,ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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ij = (i-1)*ao_num + j
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c = coef_fit2(ij)
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j1e_gradx(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,1) + aos_grad_in_r_array(i,ipoint,1) * aos_in_r_array(j,ipoint))
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j1e_grady(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,2) + aos_grad_in_r_array(i,ipoint,2) * aos_in_r_array(j,ipoint))
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j1e_gradz(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,3) + aos_grad_in_r_array(i,ipoint,3) * aos_in_r_array(j,ipoint))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(coef_fit3)
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deallocate(coef_fit2)
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! elseif(j1e_type .eq. "Charge_Harmonizer_AO3") then
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!
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! ! \sum_{\eta} \vec{C}_{\eta} \chi_{\eta}
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! ! where
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! ! \chi_{\eta} are the AOs
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! ! \vec{C}_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
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! !
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! ! The - sign is in the parameters \vec{C}_{\eta}
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!
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! PROVIDE aos_grad_in_r_array
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!
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! allocate(coef_fit3(ao_num,3))
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!
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! if(mpi_master) then
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! call ezfio_has_jastrow_j1e_coef_ao3(exists)
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! endif
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! IRP_IF MPI_DEBUG
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! print *, irp_here, mpi_rank
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! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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! IRP_ENDIF
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! IRP_IF MPI
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! !include 'mpif.h'
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! call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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! if (ierr /= MPI_SUCCESS) then
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! stop 'Unable to read j1e_coef_ao3 with MPI'
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! endif
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! IRP_ENDIF
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! if(exists) then
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! if(mpi_master) then
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! write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao3 ] <<<<< ..'
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! call ezfio_get_jastrow_j1e_coef_ao3(coef_fit3)
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! IRP_IF MPI
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! call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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! if (ierr /= MPI_SUCCESS) then
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! stop 'Unable to read j1e_coef_ao3 with MPI'
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! endif
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! IRP_ENDIF
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! endif
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! else
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!
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! call get_j1e_coef_fit_ao3(ao_num, coef_fit3)
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! call ezfio_set_jastrow_j1e_coef_ao3(coef_fit3)
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!
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! endif
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!
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (i, ipoint, cx, cy, cz) &
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! !$OMP SHARED (n_points_final_grid, ao_num, &
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! !$OMP aos_grad_in_r_array, coef_fit3, &
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! !$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
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! !$OMP DO SCHEDULE (static)
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! do ipoint = 1, n_points_final_grid
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!
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! j1e_gradx(ipoint) = 0.d0
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! j1e_grady(ipoint) = 0.d0
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! j1e_gradz(ipoint) = 0.d0
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! do i = 1, ao_num
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! cx = coef_fit3(i,1)
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! cy = coef_fit3(i,2)
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! cz = coef_fit3(i,3)
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!
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! j1e_gradx(ipoint) += cx * aos_in_r_array(i,ipoint)
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! j1e_grady(ipoint) += cy * aos_in_r_array(i,ipoint)
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! j1e_gradz(ipoint) += cz * aos_in_r_array(i,ipoint)
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! deallocate(coef_fit3)
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else
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@ -80,24 +80,33 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
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allocate(A_inv(ao_num,ao_num))
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call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
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deallocate(A)
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! coef_fit = A_inv x b
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call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
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!integer :: j, k
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!double precision :: tmp
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!print *, ' check A_inv'
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!do i = 1, ao_num
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! tmp = 0.d0
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! do j = 1, ao_num
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! tmp += ao_overlap(i,j) * coef_fit(j)
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! enddo
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! tmp = tmp - b(i)
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! print*, i, tmp
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!enddo
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integer :: j
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double precision :: tmp, acc, nrm
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deallocate(A_inv, b)
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acc = 0.d0
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nrm = 0.d0
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print *, ' check A_inv'
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do i = 1, ao_num
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tmp = 0.d0
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do j = 1, ao_num
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tmp += ao_overlap(i,j) * coef_fit(j)
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enddo
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tmp = tmp - b(i)
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if(dabs(tmp) .gt. 1d-8) then
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print*, ' problem found in fitting 1e-Jastrow'
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print*, i, tmp
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endif
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acc += dabs(tmp)
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nrm += dabs(b(i))
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enddo
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print *, ' Relative Error (%) =', 100.d0*acc/nrm
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deallocate(A, A_inv, b)
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call wall_time(t1)
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print*, ' END after (min) ', (t1-t0)/60.d0
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@ -128,7 +137,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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PROVIDE mo_coef
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call wall_time(t0)
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print*, ' PROVIDING the representation of 1e-Jastrow in AOs x AOx ... '
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print*, ' PROVIDING the representation of 1e-Jastrow in AOs x AOs ... '
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! --- --- ---
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! get u1e(r)
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@ -188,10 +197,10 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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!$OMP END DO
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!$OMP END PARALLEL
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print *, ' A'
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do ij = 1, ao_num*ao_num
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write(*, '(100000(f15.7))') (A(ij,kl), kl = 1, ao_num*ao_num)
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enddo
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! print *, ' A'
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! do ij = 1, ao_num*ao_num
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! write(*, '(100000(f15.7))') (A(ij,kl), kl = 1, ao_num*ao_num)
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! enddo
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! --- --- ---
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! get b
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@ -223,44 +232,35 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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! solve Ax = b
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allocate(A_inv(ao_num*ao_num,ao_num*ao_num))
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call get_inverse(A, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num)
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integer :: mn
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print *, ' check A_inv'
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do ij = 1, ao_num*ao_num
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do kl = 1, ao_num*ao_num
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tmp = 0.d0
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do mn = 1, ao_num*ao_num
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tmp += A(ij,mn) * A_inv(mn,kl)
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enddo
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print*, ij, kl, tmp
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enddo
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enddo
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!call get_inverse(A, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num)
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call get_pseudo_inverse(A, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num, 5d-8)
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! coef_fit = A_inv x b
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!call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_inv, ao_num*ao_num, b, 1, 0.d0, coef_fit(1,1), 1)
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do ij = 1, ao_num*ao_num
|
||||
coef_fit(ij) = 0.d0
|
||||
do kl = 1, ao_num*ao_num
|
||||
coef_fit(ij) += A_inv(ij,kl) * b(kl)
|
||||
enddo
|
||||
enddo
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_inv, ao_num*ao_num, b, 1, 0.d0, coef_fit, 1)
|
||||
|
||||
double precision :: tmp
|
||||
print *, ' check A_inv'
|
||||
integer :: mn
|
||||
double precision :: tmp, acc, nrm
|
||||
|
||||
acc = 0.d0
|
||||
nrm = 0.d0
|
||||
do ij = 1, ao_num*ao_num
|
||||
tmp = 0.d0
|
||||
do kl = 1, ao_num*ao_num
|
||||
tmp += A(ij,kl) * coef_fit(kl)
|
||||
enddo
|
||||
tmp = tmp - b(ij)
|
||||
print*, ij, tmp
|
||||
enddo
|
||||
if(dabs(tmp) .gt. 1d-7) then
|
||||
print*, ' problem found in fitting 1e-Jastrow'
|
||||
print*, ij, tmp
|
||||
endif
|
||||
|
||||
deallocate(A)
|
||||
deallocate(A_inv, b)
|
||||
acc += dabs(tmp)
|
||||
nrm += dabs(b(ij))
|
||||
enddo
|
||||
print *, ' Relative Error (%) =', 100.d0*acc/nrm
|
||||
|
||||
|
||||
deallocate(A, A_inv, b)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' END after (min) ', (t1-t0)/60.d0
|
||||
@ -373,6 +373,7 @@ subroutine get_j1e_coef_fit_ao3(dim_fit, coef_fit)
|
||||
enddo
|
||||
tmp = tmp - b(i,d)
|
||||
if(dabs(tmp) .gt. 1d-8) then
|
||||
print*, ' problem found in fitting 1e-Jastrow'
|
||||
print*, d, i, tmp
|
||||
endif
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user