mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-15 02:23:56 +01:00
68 lines
2.2 KiB
Fortran
68 lines
2.2 KiB
Fortran
|
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
|
||
|
|
E_new = 0.d0
|
||
|
|
delta_E = 1.d0
|
||
|
|
iteration = 0
|
||
|
|
do while (delta_E > 1.d-8)
|
||
|
|
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)
|
||
|
|
! stop
|
||
|
|
if (iteration > 200) then
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
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
|