mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 02:23:51 +01:00
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
abc0affb64
@ -144,3 +144,10 @@ interface: ezfio,provider,ocaml
|
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default: 1.0
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ezfio_name: a_boys
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[nu_erf]
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type: double precision
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doc: e-e correlation in the core
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interface: ezfio,provider,ocaml
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default: 1.0
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ezfio_name: nu_erf
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@ -20,6 +20,12 @@ The main keywords are:
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<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20u(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)=u(r_%7B12%7D)=%5Cfrac%7Br_%7B12%7D%7D%7B2%7D%5Cleft%5B1-%5Ctext%7Berf%7D(%5Cmu%20r_%7B12%7D)%5Cright%5D-%5Cfrac%7B%5Cexp%5B-(%5Cmu%20r_%7B12%7D)%5E2%5D%7D%7B2%5Csqrt%7B%5Cpi%7D%5Cmu%7D">
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</p>
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3. **Mu_Nu:** A valence and a core correlation terms are used
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<p align="center">
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<img src="https://latex.codecogs.com/png.image?\inline&space;\large&space;\dpi{110}\bg{white}&space;u(\mathbf{r}_1,\mathbf{r}_2)=u(\mu;r_{12})\,v(\mathbf{r}_1)\,v(\mathbf{r}_2)+u(\nu;r_{12})[1-v(\mathbf{r}_1)\,v(\mathbf{r}_2)]">
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</p>
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with envelop \(v\).
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## env_type Options
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@ -78,7 +78,7 @@ END_PROVIDER
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double precision :: cx, cy, cz
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double precision :: time0, time1
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: coef_fit(:), coef_fit2(:,:), coef_fit3(:,:)
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double precision, allocatable :: coef_fit2(:,:)
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PROVIDE j1e_type
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@ -163,75 +163,6 @@ END_PROVIDER
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deallocate(Pa, Pb, Pt)
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! elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
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!
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! ! \grad_1 \sum_{\eta} C_{\eta} \chi_{\eta}
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! ! where
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! ! \chi_{\eta} are the AOs
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! ! 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 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_fit(ao_num))
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!
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! if(mpi_master) then
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! call ezfio_has_jastrow_j1e_coef_ao(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_fit, 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_ao 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_ao ] <<<<< ..'
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! call ezfio_get_jastrow_j1e_coef_ao(coef_fit)
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! IRP_IF MPI
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! call MPI_BCAST(coef_fit, 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_ao 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_ao(ao_num, coef_fit)
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! call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
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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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||||
! !$OMP PRIVATE (i, ipoint, c) &
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! !$OMP SHARED (n_points_final_grid, ao_num, &
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! !$OMP aos_grad_in_r_array, coef_fit, &
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! !$OMP j1e_gradx, j1e_grady, j1e_gradz)
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||||
! !$OMP DO SCHEDULE (static)
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! do ipoint = 1, n_points_final_grid
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!
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! j1e_gradx(ipoint) = 0.d0
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! j1e_grady(ipoint) = 0.d0
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! j1e_gradz(ipoint) = 0.d0
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! do i = 1, ao_num
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! c = coef_fit(i)
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! j1e_gradx(ipoint) = j1e_gradx(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
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! j1e_grady(ipoint) = j1e_grady(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
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! j1e_gradz(ipoint) = j1e_gradz(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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! deallocate(coef_fit)
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elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
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! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
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@ -271,10 +202,8 @@ END_PROVIDER
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IRP_ENDIF
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endif
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else
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call get_j1e_coef_fit_ao2(ao_num, coef_fit2)
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call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
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endif
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!$OMP PARALLEL &
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@ -305,78 +234,6 @@ END_PROVIDER
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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
|
||||
! ! \vec{C}_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
|
||||
! !
|
||||
! ! 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
|
||||
! IRP_ENDIF
|
||||
! if(exists) then
|
||||
! 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)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read j1e_coef_ao3 with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
! endif
|
||||
! else
|
||||
!
|
||||
! 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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||||
!
|
||||
! endif
|
||||
!
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||||
! !$OMP PARALLEL &
|
||||
! !$OMP DEFAULT (NONE) &
|
||||
! !$OMP PRIVATE (i, ipoint, cx, cy, cz) &
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||||
! !$OMP SHARED (n_points_final_grid, ao_num, &
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! !$OMP aos_grad_in_r_array, coef_fit3, &
|
||||
! !$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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print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
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@ -126,9 +126,10 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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integer :: ij, kl, mn
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integer :: info, n_svd, LWORK
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double precision :: g
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double precision :: t0, t1
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double precision :: t0, t1, svd_t0, svd_t1
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double precision :: cutoff_svd, D1_inv
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double precision, allocatable :: A(:,:,:,:), b(:)
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double precision, allocatable :: diff(:)
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double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
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double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
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@ -197,6 +198,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
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, 0.d0, A(1,1,1,1), ao_num*ao_num)
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allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
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A_tmp = A
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! --- --- ---
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! get b
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@ -207,9 +211,6 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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enddo
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call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
|
||||
!call dgemm( "T", "N", ao_num*ao_num, 1, n_points_final_grid, 1.d0 &
|
||||
! , tmp(1,1,1), n_points_final_grid, u1e_tmp(1), n_points_final_grid &
|
||||
! , 0.d0, b(1), ao_num*ao_num)
|
||||
|
||||
deallocate(u1e_tmp)
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||||
deallocate(tmp)
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@ -217,13 +218,10 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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! --- --- ---
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||||
! solve Ax = b
|
||||
|
||||
! double precision, allocatable :: A_inv(:,:,:,:)
|
||||
! allocate(A_inv(ao_num,ao_num,ao_num,ao_num))
|
||||
! call get_pseudo_inverse(A(1,1,1,1), ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A_inv(1,1,1,1), ao_num*ao_num, cutoff_svd)
|
||||
! A = A_inv
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||||
|
||||
allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
call wall_time(svd_t0)
|
||||
|
||||
allocate(work(1))
|
||||
lwork = -1
|
||||
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A(1,1,1,1), ao_num*ao_num &
|
||||
@ -245,6 +243,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
||||
|
||||
deallocate(work)
|
||||
|
||||
call wall_time(svd_t1)
|
||||
print*, ' SVD time (min) ', (svd_t1-svd_t0)/60.d0
|
||||
|
||||
if(D(1) .lt. 1d-14) then
|
||||
print*, ' largest singular value is very small:', D(1)
|
||||
n_svd = 1
|
||||
@ -287,9 +288,18 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
||||
|
||||
! coef_fit = A_inv x b
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A(1,1,1,1), ao_num*ao_num, b(1), 1, 0.d0, coef_fit(1,1), 1)
|
||||
!call dgemm( "N", "N", ao_num*ao_num, 1, ao_num*ao_num, 1.d0 &
|
||||
! , A(1,1,1,1), ao_num*ao_num, b(1), ao_num*ao_num &
|
||||
! , 0.d0, coef_fit(1,1), ao_num*ao_num)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(diff(ao_num*ao_num))
|
||||
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_tmp(1,1,1,1), ao_num*ao_num, coef_fit(1,1), 1, 0.d0, diff(1), 1)
|
||||
print*, ' accu total on Ax = b (%) = ', 100.d0*sum(dabs(diff-b))/sum(dabs(b))
|
||||
|
||||
deallocate(diff)
|
||||
deallocate(A_tmp)
|
||||
|
||||
! ---
|
||||
|
||||
deallocate(A, b)
|
||||
|
||||
|
||||
@ -12,12 +12,17 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, jpoint
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2, tmp3
|
||||
integer :: ipoint, i, j, jpoint
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2, tmp3
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
double precision, allocatable :: tmp_u12(:,:)
|
||||
|
||||
PROVIDE j2e_type
|
||||
PROVIDE Env_type
|
||||
@ -25,59 +30,152 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
|
||||
call wall_time(time0)
|
||||
print*, ' providing int2_u2e_ao ...'
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
|
||||
!$OMP tmp0, tmp1, tmp2, tmp3) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = x * env_val(ipoint)
|
||||
dy = y * env_val(ipoint)
|
||||
dz = z * env_val(ipoint)
|
||||
|
||||
tmp0 = 0.5d0 * env_val(ipoint) * r2
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
tmp3 = tmp_ct * env_val(ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
else
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 1.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
|
||||
allocate(tmp_u12(n_points_extra_final_grid,n_blocks))
|
||||
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_blocks))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
||||
enddo
|
||||
|
||||
deallocate(tmp_u12)
|
||||
|
||||
if(n_rest .gt. 0) then
|
||||
|
||||
allocate(tmp_u12(n_points_extra_final_grid,n_rest))
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_rest))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
||||
|
||||
deallocate(tmp_u12)
|
||||
endif
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
|
||||
!$OMP tmp0, tmp1, tmp2, tmp3) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = x * env_val(ipoint)
|
||||
dy = y * env_val(ipoint)
|
||||
dz = z * env_val(ipoint)
|
||||
|
||||
tmp0 = 0.5d0 * env_val(ipoint) * r2
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
tmp3 = tmp_ct * env_val(ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown tc_integ_type'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
endif ! tc_integ_type
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
|
||||
@ -98,14 +196,20 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, m, jpoint
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2
|
||||
double precision :: tmp0_x, tmp0_y, tmp0_z
|
||||
double precision :: tmp1_x, tmp1_y, tmp1_z
|
||||
integer :: ipoint, i, j, m, jpoint
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2
|
||||
double precision :: tmp0_x, tmp0_y, tmp0_z
|
||||
double precision :: tmp1_x, tmp1_y, tmp1_z
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
double precision, allocatable :: tmp_grad1_u12(:,:,:)
|
||||
|
||||
|
||||
PROVIDE j2e_type
|
||||
PROVIDE Env_type
|
||||
@ -113,70 +217,171 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
|
||||
call wall_time(time0)
|
||||
print*, ' providing int2_grad1_u2e_ao ...'
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val env_grad
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
||||
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = env_grad(1,ipoint)
|
||||
dy = env_grad(2,ipoint)
|
||||
dz = env_grad(3,ipoint)
|
||||
|
||||
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
||||
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
||||
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
||||
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
|
||||
tmp1_x = tmp_ct * dx
|
||||
tmp1_y = tmp_ct * dy
|
||||
tmp1_z = tmp_ct * dz
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
FREE Ir2_Mu_gauss_Du
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 3.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
|
||||
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1) &
|
||||
, tmp_grad1_u12(1,i_blocks,2) &
|
||||
, tmp_grad1_u12(1,i_blocks,3))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
|
||||
if(n_rest .gt. 0) then
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1) &
|
||||
, tmp_grad1_u12(1,i_rest,2) &
|
||||
, tmp_grad1_u12(1,i_rest,3))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
endif
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val env_grad
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
||||
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = env_grad(1,ipoint)
|
||||
dy = env_grad(2,ipoint)
|
||||
dz = env_grad(3,ipoint)
|
||||
|
||||
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
||||
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
||||
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
||||
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
|
||||
tmp1_x = tmp_ct * dx
|
||||
tmp1_y = tmp_ct * dy
|
||||
tmp1_z = tmp_ct * dz
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
FREE Ir2_Mu_gauss_Du
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown tc_integ_type'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
endif ! tc_integ_type
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
|
||||
|
||||
@ -19,11 +19,13 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_r12(:), gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
|
||||
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE mu_erf nu_erf a_boys
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
@ -41,8 +43,8 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
@ -67,6 +69,46 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
|
||||
allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
|
||||
call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
deallocate(gradx1_mu, grady1_mu, gradz1_mu)
|
||||
deallocate(gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
@ -99,6 +141,9 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! d/dx1 j_2e(1,2)
|
||||
! d/dy1 j_2e(1,2)
|
||||
! d/dz1 j_2e(1,2)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -116,10 +161,13 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
double precision :: mu_val, mu_tmp, mu_der(3)
|
||||
|
||||
PROVIDE j2e_type
|
||||
|
||||
if(j2e_type .eq. "Mu") then
|
||||
|
||||
! d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
|
||||
!
|
||||
! d/dx1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
|
||||
! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
|
||||
! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
@ -185,7 +233,12 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
elseif(j2e_type .eq. "Boys") then
|
||||
|
||||
! j(r12) = 0.5 r12 / (1 + a_boys r_12)
|
||||
!
|
||||
! j(r12) = 0.5 r12 / (1 + a_boys r_12)
|
||||
!
|
||||
! d/dx1 j(r12) = 0.5 (x1 - x2) / [r12 * (1 + b r12^2)^2]
|
||||
! d/dy1 j(r12) = 0.5 (y1 - y2) / [r12 * (1 + b r12^2)^2]
|
||||
! d/dz1 j(r12) = 0.5 (z1 - z2) / [r12 * (1 + b r12^2)^2]
|
||||
|
||||
PROVIDE a_boys
|
||||
|
||||
@ -226,6 +279,58 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! d/dx1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
|
||||
! d/dy1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
|
||||
! d/dz1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer , intent(in) :: n_grid2
|
||||
double precision, intent(in) :: mu, r1(3)
|
||||
double precision, intent(out) :: gradx(n_grid2)
|
||||
double precision, intent(out) :: grady(n_grid2)
|
||||
double precision, intent(out) :: gradz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
if(r12 .lt. 1d-10) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
endif
|
||||
|
||||
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
|
||||
|
||||
gradx(jpoint) = tmp * dx
|
||||
grady(jpoint) = tmp * dy
|
||||
gradz(jpoint) = tmp * dz
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
include 'constants.include.F'
|
||||
@ -294,6 +399,44 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine jmu_r1_seq(mu, r1, n_grid2, res)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: n_grid2
|
||||
double precision, intent(in) :: mu, r1(3)
|
||||
double precision, intent(out) :: res(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: r12, tmp1, tmp2
|
||||
|
||||
tmp1 = inv_sq_pi_2 / mu
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
|
||||
tmp2 = mu * r12
|
||||
|
||||
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
subroutine env_nucl_r1_seq(n_grid2, res)
|
||||
|
||||
! TODO
|
||||
@ -395,3 +538,222 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! grad_1 u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: ipoint, n_grid2
|
||||
double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
|
||||
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
r1(1) = final_grid_points(1,ipoint)
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
if( (j2e_type .eq. "Mu") .or. &
|
||||
(j2e_type .eq. "Mur") .or. &
|
||||
(j2e_type .eq. "Boys") ) then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
allocate(gradx1_u2b(n_grid2))
|
||||
allocate(grady1_u2b(n_grid2))
|
||||
allocate(gradz1_u2b(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
call j12_r1_seq(r1, n_grid2, u2b_r12)
|
||||
call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
|
||||
allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
|
||||
call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
deallocate(gradx1_mu, grady1_mu, gradz1_mu)
|
||||
deallocate(gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: ipoint, n_grid2
|
||||
double precision, intent(out) :: res(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: u2b_mu(:), u2b_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
r1(1) = final_grid_points(1,ipoint)
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
if( (j2e_type .eq. "Mu") .or. &
|
||||
(j2e_type .eq. "Mur") .or. &
|
||||
(j2e_type .eq. "Boys") ) then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call j12_r1_seq(r1, n_grid2, u2b_r12)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
res(jpoint) = env_r1 * u2b_r12(jpoint) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2, u2b_r12)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
res(jpoint) = u2b_nu(jpoint) + (u2b_mu(jpoint) - u2b_nu(jpoint)) * env_r1 * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
@ -45,7 +45,6 @@
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! n_points_final_grid = n_blocks * n_pass + n_rest
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
|
||||
@ -43,7 +43,9 @@ program test_non_h
|
||||
!call test_tc_grad_square_ao_new()
|
||||
|
||||
!call test_fit_coef_A1()
|
||||
call test_fit_coef_inv()
|
||||
!call test_fit_coef_inv()
|
||||
|
||||
call test_fit_coef_testinvA()
|
||||
end
|
||||
|
||||
! ---
|
||||
@ -1229,7 +1231,7 @@ subroutine test_fit_coef_inv()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, ij, kl, ipoint
|
||||
integer :: n_svd, info, lwork, mn
|
||||
integer :: n_svd, info, lwork, mn, m, n
|
||||
double precision :: t1, t2
|
||||
double precision :: accu, norm, diff
|
||||
double precision :: cutoff_svd, D1_inv
|
||||
@ -1237,7 +1239,6 @@ subroutine test_fit_coef_inv()
|
||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
|
||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
|
||||
|
||||
|
||||
cutoff_svd = 5d-8
|
||||
|
||||
! ---
|
||||
@ -1435,11 +1436,92 @@ subroutine test_fit_coef_inv()
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, ' accuracy on A_inv (%) = ', 100.d0 * accu / norm
|
||||
|
||||
deallocate(A1_inv, A2_inv)
|
||||
deallocate(A1, A2)
|
||||
|
||||
print*, ' accuracy on A_inv (%) = ', 100.d0 * accu / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fit_coef_testinvA()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, m, n, ij, kl, mn, ipoint
|
||||
double precision :: t1, t2
|
||||
double precision :: accu, norm, diff
|
||||
double precision :: cutoff_svd
|
||||
double precision, allocatable :: A1(:,:), A1_inv(:,:)
|
||||
|
||||
cutoff_svd = 1d-17
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(A1(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
A1(ij,kl) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
|
||||
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
|
||||
|
||||
allocate(A1_inv(ao_num*ao_num,ao_num*ao_num))
|
||||
call get_pseudo_inverse(A1, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A1_inv, ao_num*ao_num, cutoff_svd)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' WALL TIME FOR A1_inv (min) =', (t1-t2)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
print*, ' check inv'
|
||||
|
||||
do kl = 1, ao_num*ao_num
|
||||
do ij = 1, ao_num*ao_num
|
||||
|
||||
diff = 0.d0
|
||||
do mn = 1, ao_num*ao_num
|
||||
diff += A1(kl,mn) * A1_inv(mn,ij)
|
||||
enddo
|
||||
|
||||
if(kl .eq. ij) then
|
||||
accu += dabs(diff - 1.d0)
|
||||
else
|
||||
accu += dabs(diff - 0.d0)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, ' accuracy (%) = ', accu * 100.d0
|
||||
|
||||
deallocate(A1, A1_inv)
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
|
||||
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 1.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
FREE int2_u2_env2
|
||||
endif ! use_ipp
|
||||
@ -166,12 +166,15 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
do m = 1, 3
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
|
||||
, 1.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(b_mat)
|
||||
|
||||
FREE int2_grad1_u12_ao
|
||||
FREE int2_grad1_u2e_ao
|
||||
|
||||
if(tc_integ_type .eq. "semi-analytic") then
|
||||
FREE int2_grad1_u2e_ao
|
||||
endif
|
||||
|
||||
endif ! var_tc
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user