Work on tc

fnmf/EZFIO.cfg

@@ -3,15 +3,15 @@ type: double precision
 doc: DMC energy
 interface: ezfio, provider
 
-[dmc_h]
+[h_dmc]
 type: double precision
 doc: Dressing matrix obtained from DMC
 size: (determinants.n_det)
 interface: ezfio, provider
 
-[dmc_s]
+[s_dmc]
 type: double precision
 doc: Dressing matrix obtained from H_TC
 size: (determinants.n_det)
-interface: ezfio
+interface: ezfio, provider
 

fnmf/dmc_data.irp.f

@@ -5,17 +5,17 @@
  ! Data sampled with QMC=Chem
  END_DOC
 
-! h_dmc_row(:) = h_dmc(:)
-! s_dmc_row(:) = s_dmc(:)
-! call dset_order(h_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
-! call dset_order(s_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
+ h_dmc_row(:) = h_dmc(:)
+ s_dmc_row(:) = s_dmc(:)
+ call dset_order(h_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
+ call dset_order(s_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
 
-  integer :: i
-  do i=1,N_det
-    s_dmc_row(i) = psi_coef(i,1)
-    call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
-         N_det, 1, h_dmc_row(i) )
-  enddo
+!  integer :: i
+!  do i=1,N_det
+!    s_dmc_row(i) = psi_coef(i,1)
+!    call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+!         N_det, 1, h_dmc_row(i) )
+!  enddo
 
 END_PROVIDER
 
@@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, H_dmc_mat, (mat_size, mat_size) ]
         N_det, 1, H_dmc_mat(i,N_det+1) )
    H_dmc_mat(N_det+1,i) = h_dmc_row(i)
  enddo
- H_dmc_mat(mat_size,mat_size) = E_dmc
+ H_dmc_mat(mat_size,mat_size) = E_dmc - nuclear_repulsion
 
 END_PROVIDER
 

fnmf/fnmf.irp.f

@@ -13,15 +13,64 @@ subroutine run
  implicit none
  integer :: i, n_real
  double precision, allocatable :: beta(:), vr(:,:), vl(:,:)
+ double precision, allocatable :: htmp(:,:), stmp(:,:)
 
- allocate(beta(mat_size), vr(mat_size,mat_size), vl(mat_size, mat_size))
- call lapack_g_non_sym_real(mat_size, H_dmc_mat, size(H_dmc_mat,1), &
-  S_dmc_mat, size(S_dmc_mat,1), beta, n_real, vl, size(vl,1), vr, size(vr,1))
+ allocate(Htmp(N_det,N_det), Stmp(N_det,N_det))
 
-  print *, 'EV     VR    VL'
-  print *, '---------------------------'
-  do i=1,mat_size
-    print '(3(F16.12,X))', beta(i), vr(i,1), vl(i,1)
+ htmp(:, :) = H_dmc_mat(1:N_det, 1:N_det)
+ stmp(:, :) = S_dmc_mat(1:N_det, 1:N_det)
+
+ htmp(1, 1) = H_dmc_mat(N_det+1, N_det+1)
+ stmp(1, 1) = S_dmc_mat(N_det+1, N_det+1)
+
+ htmp(2:N_det, 1) = H_dmc_mat(2:N_det, N_det+1)
+ stmp(2:N_det, 1) = S_dmc_mat(2:N_det, N_det+1)
+
+ htmp(1, 2:N_det) = H_dmc_mat(N_det+1, 2:N_det)
+ stmp(1, 2:N_det) = S_dmc_mat(N_det+1, 2:N_det)
+
+
+ allocate(beta(N_det), vr(N_det,N_det), vl(N_det, N_det))
+
+ call lapack_g_non_sym_real(N_det, Htmp, size(Htmp,1), &
+  Stmp, size(Stmp,1), beta, n_real, vl, size(vl,1), vr, size(vr,1))
+
+
+  vl(:,1) = psi_coef(:,1)
+
+  psi_coef(:,1) *= vr(1,1)
+  do i=2,N_det
+    psi_coef(i,1) += vr(i,1)
+  end do
+  double precision, external :: dnrm2, ddot
+  double precision :: norm
+
+  norm = dnrm2(N_det, psi_coef, 1)
+  psi_coef(:,1) *= 1.d0/norm
+  SOFT_TOUCH psi_coef
+
+  print *, '-------------------------------------------------'
+  print *, ' psi_old  psi_new'
+  print *, '-------------------------------------------------'
+  do i=1,N_det
+    print '(2(E16.8,X))', vl(i,1), psi_coef(i,1) 
   enddo
+  print *, '-------------------------------------------------'
+
+  print *,  ''
+  print *, 'Overlap        : ', ddot(N_det, psi_coef, 1, vl, 1)
+  print *, 'DMC energy     : ', htmp(1,1) + nuclear_repulsion
+  print *, 'Updated energy : ', beta(1) + nuclear_repulsion
+
+  print *,  'H'
+  do i=1,N_det
+    print *,  htmp(i, 1:N_det)
+  enddo
+  print *,  'S'
+  do i=1,N_det
+    print *,  stmp(i, 1:N_det)
+  enddo
+  call save_wavefunction
+ 
 end
 

fnmf/non_hermit.irp.f

@@ -7,21 +7,24 @@ subroutine lapack_g_non_sym_real(n, H, LDH, S, LDS, beta, &
   integer, intent(out) :: n_real
 
   integer :: lwork, info, i,j 
-  double precision, allocatable :: work(:)
+  double precision, allocatable :: work(:), Htmp(:,:), Stmp(:,:)
   double precision, allocatable :: alphar(:), alphai(:), vltmp(:,:), vrtmp(:,:)
-  integer, allocatable :: iorder(:)
+  integer, allocatable :: iorder(:), list_good(:)
 
 
   lwork = -1
-  allocate(work(1), alphar(n), alphai(n), vltmp(n,n), vrtmp(n,n))
+  allocate(work(1), alphar(n), alphai(n), vltmp(n,n), vrtmp(n,n), &
+  Htmp(n,n), Stmp(n,n), list_good(n))
 
-  call dggev('V', 'V', n, H, size(H,1), S, size(S,1), alphar, alphai, beta, &
+  Htmp(1:n,1:n) = H(1:n,1:n)
+  Stmp(1:n,1:n) = S(1:n,1:n)
+  call dggev('V', 'V', n, Htmp, size(Htmp,1), Stmp, size(Stmp,1), alphar, alphai, beta, &
              vltmp, size(vltmp,1), vrtmp, size(vrtmp,1), work, lwork, info)
 
   lwork = int(work(1))
   deallocate(work)
   allocate(work(lwork))
-  call dggev('V', 'V', n, H, size(H,1), S, size(S,1), alphar, alphai, beta, &
+  call dggev('V', 'V', n, Htmp, size(Htmp,1), Stmp, size(Stmp,1), alphar, alphai, beta, &
              vltmp, size(vltmp,1), vrtmp, size(vrtmp,1), work, lwork, info)
 
   deallocate(work)
@@ -32,15 +35,31 @@ subroutine lapack_g_non_sym_real(n, H, LDH, S, LDS, beta, &
   allocate(iorder(n))
   n_real = 0
   do i=1,n
-    iorder(i) = i
     if (dabs(alphai(i)) < 1.d-10) then 
        n_real += 1
+       list_good(n_real) = i
+    else
        alphar(i) = dble(huge(1.0))
     endif
   enddo
 
-  beta(:) = alphar(:)/beta(:)
-  call dsort(beta, iorder, n)
+  do i=1,n
+    if (dabs(beta(i)/(alphar(i)+1.d-12)) < 1.d-10) then
+      beta(i) = 0.d0
+    else
+      beta(i) = alphar(i)/beta(i)
+    endif
+  enddo
+
+  do i=1,n_real
+    iorder(i) = i
+    do j=1,n
+      vrtmp(j,i) = vrtmp(j,list_good(i))
+      vltmp(j,i) = vltmp(j,list_good(i))
+    end do
+  end do
+
+  call dsort(beta, iorder, n_real)
 
   do i=1,n_real
     do j=1,n
@@ -49,7 +68,7 @@ subroutine lapack_g_non_sym_real(n, H, LDH, S, LDS, beta, &
     end do
   end do
 
-  deallocate(vrtmp, vltmp, iorder)
+  deallocate(vrtmp, vltmp, iorder, Htmp, Stmp)
 
 end