subroutine run_mrcc implicit none call set_generators_bitmasks_as_holes_and_particles call mrcc_iterations end subroutine mrcc_iterations implicit none integer :: i,j double precision :: E_new, E_old, delta_e integer :: iteration,i_oscillations double precision :: E_past(4) E_new = 0.d0 delta_E = 1.d0 iteration = 0 j = 1 i_oscillations = 0 do while (delta_E > 1.d-7) iteration += 1 print *, '===========================' print *, 'MRCC Iteration', iteration print *, '===========================' print *, '' E_old = sum(ci_energy_dressed) call write_double(6,ci_energy_dressed(1),"MRCC energy") call diagonalize_ci_dressed E_new = sum(ci_energy_dressed) delta_E = dabs(E_new - E_old) E_past(j) = E_new j +=1 if(j>4)then j=1 endif if(iteration > 4) then if(delta_E > 1.d-10)then if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then print*,'OSCILLATIONS !!!' oscillations = .True. i_oscillations +=1 lambda_mrcc_tmp = lambda_mrcc endif endif endif call save_wavefunction ! if (i_oscillations > 5) then ! exit ! endif if (iteration > 200) then exit endif print*,'------------' print*,'VECTOR' do i = 1, N_det_ref print*,'' print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1) print*,'delta_ii(i,1) = ',delta_ii(i,1) enddo print*,'------------' enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) call save_wavefunction end subroutine set_generators_bitmasks_as_holes_and_particles implicit none integer :: i,k do k = 1, N_generators_bitmask do i = 1, N_int ! Pure single part generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta ! Double excitation generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta enddo enddo touch generators_bitmask end