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Multi-state

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This commit is contained in:
Anthony Scemama 2016-08-05 23:42:54 +02:00
parent 807c7b8ce6
commit 0119fd9396
2 changed files with 4 additions and 4 deletions
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1
plugins/MRCC_Utils/davidson.irp.f
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@ -116,6 +116,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
write(iunit,'(A)') ''
call write_int(iunit,N_st,'Number of states')
call write_int(iunit,sze,'Number of determinants')
call write_int(iunit,istate,'Using dressing for state ')
write(iunit,'(A)') ''
write_buffer = '===== '
do i=1,N_st

7
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -135,8 +135,9 @@ END_PROVIDER
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
integer, parameter :: mrcc_state = 1
integer :: mrcc_state
mrcc_state = N_states
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
@ -145,10 +146,8 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
do i_state=1,N_states
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state)
enddo
do j=1,N_states_diag
call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),CI_eigenvectors_s2_dressed(j))
enddo