Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-s…

…table
QuantumPackage · Feb 8, 2024 · abc0aff · abc0aff
2 parents 6269cb6 + 11427ec
commit abc0aff
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diff --git a/plugins/local/jastrow/EZFIO.cfg b/plugins/local/jastrow/EZFIO.cfg
@@ -144,3 +144,10 @@ interface: ezfio,provider,ocaml
 default: 1.0
 ezfio_name: a_boys
 
+[nu_erf]
+type: double precision
+doc: e-e correlation in the core
+interface: ezfio,provider,ocaml
+default: 1.0
+ezfio_name: nu_erf
+
diff --git a/plugins/local/jastrow/README.md b/plugins/local/jastrow/README.md
@@ -20,6 +20,12 @@ The main keywords are:
    <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">
    </p>
 
+3. **Mu_Nu:** A valence and a core correlation terms are used
+   <p align="center">
+      <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)&plus;u(\nu;r_{12})[1-v(\mathbf{r}_1)\,v(\mathbf{r}_2)]">
+   </p>
+   with envelop \(v\).
+
 
 ## env_type Options
 

diff --git a/plugins/local/non_h_ints_mu/jast_1e.irp.f b/plugins/local/non_h_ints_mu/jast_1e.irp.f
@@ -78,7 +78,7 @@
   double precision              :: cx, cy, cz
   double precision              :: time0, time1
   double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
-  double precision, allocatable :: coef_fit(:), coef_fit2(:,:), coef_fit3(:,:)
+  double precision, allocatable :: coef_fit2(:,:)
 
   PROVIDE j1e_type
 
@@ -163,75 +163,6 @@
 
     deallocate(Pa, Pb, Pt)
 
-!  elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
-!
-!    ! \grad_1 \sum_{\eta} C_{\eta} \chi_{\eta}
-!    ! where 
-!    !       \chi_{\eta} are the AOs
-!    !       C_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
-!    !
-!    ! The - sign is in the parameters C_{\eta}
-!
-!    PROVIDE aos_grad_in_r_array
-!
-!    allocate(coef_fit(ao_num))
-!
-!    if(mpi_master) then
-!      call ezfio_has_jastrow_j1e_coef_ao(exists)
-!    endif 
-!    IRP_IF MPI_DEBUG
-!      print *,  irp_here, mpi_rank
-!      call MPI_BARRIER(MPI_COMM_WORLD, ierr)
-!    IRP_ENDIF
-!    IRP_IF MPI
-!      include 'mpif.h'
-!      call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
-!      if (ierr /= MPI_SUCCESS) then
-!        stop 'Unable to read j1e_coef_ao with MPI'
-!      endif
-!    IRP_ENDIF
-!    if(exists) then
-!      if(mpi_master) then
-!        write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao ] <<<<< ..'
-!        call ezfio_get_jastrow_j1e_coef_ao(coef_fit)
-!        IRP_IF MPI
-!          call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
-!          if (ierr /= MPI_SUCCESS) then
-!            stop 'Unable to read j1e_coef_ao with MPI'
-!          endif
-!        IRP_ENDIF
-!      endif
-!    else
-!
-!      call get_j1e_coef_fit_ao(ao_num, coef_fit)
-!      call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
-!
-!    endif
-!
-!    !$OMP PARALLEL                               &
-!    !$OMP DEFAULT (NONE)                         &
-!    !$OMP PRIVATE (i, ipoint, c)                 &
-!    !$OMP SHARED (n_points_final_grid, ao_num,   &
-!    !$OMP         aos_grad_in_r_array, coef_fit, &
-!    !$OMP         j1e_gradx, j1e_grady, j1e_gradz)
-!    !$OMP DO SCHEDULE (static)
-!    do ipoint = 1, n_points_final_grid
-!
-!      j1e_gradx(ipoint) = 0.d0
-!      j1e_grady(ipoint) = 0.d0
-!      j1e_gradz(ipoint) = 0.d0
-!      do i = 1, ao_num
-!        c = coef_fit(i)
-!        j1e_gradx(ipoint) = j1e_gradx(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
-!        j1e_grady(ipoint) = j1e_grady(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
-!        j1e_gradz(ipoint) = j1e_gradz(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
-!      enddo
-!    enddo
-!    !$OMP END DO
-!    !$OMP END PARALLEL
-!
-!    deallocate(coef_fit)
-
   elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
 
     ! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
@@ -271,10 +202,8 @@
         IRP_ENDIF
       endif
     else
-
       call get_j1e_coef_fit_ao2(ao_num, coef_fit2)
       call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
-
     endif
 
     !$OMP PARALLEL                                &
@@ -305,78 +234,6 @@
 
     deallocate(coef_fit2)
 
-!  elseif(j1e_type .eq. "Charge_Harmonizer_AO3") then
-!
-!    ! \sum_{\eta} \vec{C}_{\eta} \chi_{\eta}
-!    ! where 
-!    !       \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}
-!
-!    PROVIDE aos_grad_in_r_array
-!
-!    allocate(coef_fit3(ao_num,3))
-!
-!    if(mpi_master) then
-!      call ezfio_has_jastrow_j1e_coef_ao3(exists)
-!    endif 
-!    IRP_IF MPI_DEBUG
-!      print *,  irp_here, mpi_rank
-!      call MPI_BARRIER(MPI_COMM_WORLD, ierr)
-!    IRP_ENDIF
-!    IRP_IF MPI
-!      !include 'mpif.h'
-!      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
-!    if(exists) then
-!      if(mpi_master) then
-!        write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao3 ] <<<<< ..'
-!        call ezfio_get_jastrow_j1e_coef_ao3(coef_fit3)
-!        IRP_IF MPI
-!          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)
-!      call ezfio_set_jastrow_j1e_coef_ao3(coef_fit3)
-!
-!    endif
-!
-!    !$OMP PARALLEL                                &
-!    !$OMP DEFAULT (NONE)                          &
-!    !$OMP PRIVATE (i, ipoint, cx, cy, cz)         &
-!    !$OMP SHARED (n_points_final_grid, ao_num,    &
-!    !$OMP         aos_grad_in_r_array, coef_fit3, &
-!    !$OMP         aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
-!    !$OMP DO SCHEDULE (static)
-!    do ipoint = 1, n_points_final_grid
-!
-!      j1e_gradx(ipoint) = 0.d0
-!      j1e_grady(ipoint) = 0.d0
-!      j1e_gradz(ipoint) = 0.d0
-!      do i = 1, ao_num
-!        cx = coef_fit3(i,1)
-!        cy = coef_fit3(i,2)
-!        cz = coef_fit3(i,3)
-!
-!        j1e_gradx(ipoint) += cx * aos_in_r_array(i,ipoint)
-!        j1e_grady(ipoint) += cy * aos_in_r_array(i,ipoint)
-!        j1e_gradz(ipoint) += cz * aos_in_r_array(i,ipoint)
-!      enddo
-!    enddo
-!    !$OMP END DO
-!    !$OMP END PARALLEL
-!
-!    deallocate(coef_fit3)
-
   else
 
     print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type

diff --git a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
@@ -126,9 +126,10 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
   integer                       :: ij, kl, mn
   integer                       :: info, n_svd, LWORK
   double precision              :: g
-  double precision              :: t0, t1
+  double precision              :: t0, t1, svd_t0, svd_t1
   double precision              :: cutoff_svd, D1_inv
-  double precision, allocatable :: A(:,:,:,:), b(:)
+  double precision, allocatable :: diff(:)
+  double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
   double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
   double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
   double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
@@ -197,6 +198,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
             , tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid  &
             , 0.d0, A(1,1,1,1), ao_num*ao_num)
 
+  allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
+  A_tmp = A
+
   ! --- --- ---
   ! get b
 
@@ -207,23 +211,17 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
   enddo
 
   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)
   deallocate(tmp)
 
   ! --- --- ---
   ! 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
-
   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)