Added missing file

plugins/MRCC_Utils/multi_state.irp.f

@@ -0,0 +1,101 @@
+subroutine multi_state(CI_electronic_energy_dressed_,CI_eigenvectors_dressed_,LDA)
+  implicit none
+  BEGIN_DOC
+  ! Multi-state mixing
+  END_DOC
+  integer, intent(in)            :: LDA
+  double precision, intent(inout) :: CI_electronic_energy_dressed_(N_states)
+  double precision, intent(inout) :: CI_eigenvectors_dressed_(LDA,N_states)
+  double precision, allocatable  :: h(:,:,:), s(:,:), Psi(:,:), H_Psi(:,:,:), H_jj(:)
+  
+  allocate( h(N_states,N_states,0:N_states), s(N_states,N_states) )
+  allocate( Psi(LDA,N_states), H_Psi(LDA,N_states,0:N_states) )
+  allocate (H_jj(LDA) )
+  
+!    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
+
+  integer                        :: i,j,k,istate
+  double precision :: U(N_states,N_states), Vt(N_states,N_states), D(N_states)
+  double precision, external :: diag_H_mat_elem
+  do istate=1,N_states
+    do i=1,N_det
+      H_jj(i) = diag_H_mat_elem(psi_det(1,1,i),N_int)
+    enddo
+
+    do i=1,N_det_ref
+      H_jj(idx_ref(i)) +=  delta_ii(istate,i)
+    enddo
+  
+    do k=1,N_states
+      do i=1,N_det
+        Psi(i,k) = CI_eigenvectors_dressed_(i,k)
+      enddo
+    enddo
+    call H_u_0_mrcc_nstates(H_Psi(1,1,istate),Psi,H_jj,N_det,psi_det,N_int,istate,N_states,LDA)
+
+    do k=1,N_states
+      do i=1,N_states
+        double precision, external :: u_dot_v
+        h(i,k,istate) = u_dot_v(Psi(1,i), H_Psi(1,k,istate), N_det)
+      enddo
+    enddo
+  enddo
+
+  do k=1,N_states
+    do i=1,N_states
+      s(i,k) = u_dot_v(Psi(1,i), Psi(1,k), N_det)
+    enddo
+  enddo
+
+  print *,  s(:,:)
+  print *,  ''
+
+  h(:,:,0) = h(:,:,1)
+  do istate=2,N_states
+    U(:,:) = h(:,:,0)
+    call dgemm('N','N',N_states,N_states,N_states,1.d0,&
+      U, size(U,1), h(1,1,istate), size(h,1), 0.d0, &
+      h(1,1,0), size(Vt,1))
+  enddo
+
+  call svd(h(1,1,0), size(h,1), U, size(U,1), D, Vt, size(Vt,1), N_states, N_states)
+  do k=1,N_states
+    D(k) = D(k)**(1./dble(N_states))
+    if (D(k) > 0.d0) then
+      D(k) = -D(k)
+    endif
+  enddo
+
+  do j=1,N_states
+    do i=1,N_states
+      h(i,j,0) = 0.d0
+      do k=1,N_states
+        h(i,j,0) += U(i,k) * D(k) * Vt(k,j)
+      enddo
+    enddo
+  enddo
+
+  print *,  h(:,:,0)
+  print *,''
+
+  integer :: LWORK, INFO
+  double precision, allocatable :: WORK(:)
+  LWORK=3*N_states
+  allocate (WORK(LWORK))
+  call dsygv(1, 'V', 'U', N_states, h(1,1,0), size(h,1), s, size(s,1), D, WORK, LWORK, INFO)
+  deallocate(WORK)
+
+   do j=1,N_states
+     do i=1,N_det
+       CI_eigenvectors_dressed_(i,j) = 0.d0
+       do k=1,N_states
+         CI_eigenvectors_dressed_(i,j) += Psi(i,k) * h(k,j,0)
+       enddo
+     enddo
+     CI_electronic_energy_dressed_(j) = D(j)
+   enddo
+
+
+  deallocate (h,s, H_jj)
+  deallocate( Psi, H_Psi )
+end