mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 20:13:07 +01:00
102 lines
2.6 KiB
Fortran
102 lines
2.6 KiB
Fortran
|
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
|