mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
98 lines
3.0 KiB
Fortran
98 lines
3.0 KiB
Fortran
subroutine run_mrcepa
|
|
implicit none
|
|
call set_generators_bitmasks_as_holes_and_particles
|
|
call mrcepa_iterations
|
|
end
|
|
|
|
subroutine mrcepa_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 *, 'MRCEPA Iteration', iteration
|
|
print *, '==========================='
|
|
print *, ''
|
|
E_old = sum(ci_energy_dressed)
|
|
call write_double(6,ci_energy_dressed(1),"MRCEPA 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 MRCEPA 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
|