mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
250 lines
7.2 KiB
Fortran
250 lines
7.2 KiB
Fortran
|
|
|
|
subroutine run(N_st,energy)
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(out) :: energy(N_st)
|
|
|
|
integer :: i,j
|
|
|
|
double precision :: E_new, E_old, delta_e
|
|
integer :: iteration
|
|
double precision :: E_past(4)
|
|
|
|
integer :: n_it_mrcc_max
|
|
double precision :: thresh_mrcc
|
|
double precision, allocatable :: lambda(:)
|
|
allocate (lambda(N_states))
|
|
|
|
thresh_mrcc = thresh_dressed_ci
|
|
n_it_mrcc_max = n_it_max_dressed_ci
|
|
|
|
if(n_it_mrcc_max == 1) then
|
|
do j=1,N_states_diag
|
|
do i=1,N_det
|
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH psi_coef ci_energy_dressed
|
|
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
|
call save_wavefunction
|
|
else
|
|
E_new = 0.d0
|
|
delta_E = 1.d0
|
|
iteration = 0
|
|
lambda = 1.d0
|
|
do while (delta_E > thresh_mrcc)
|
|
iteration += 1
|
|
print *, '==============================================='
|
|
print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max
|
|
print *, '==============================================='
|
|
print *, ''
|
|
E_old = sum(ci_energy_dressed(1:N_states))
|
|
do i=1,N_st
|
|
call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy")
|
|
enddo
|
|
call diagonalize_ci_dressed(lambda)
|
|
E_new = sum(ci_energy_dressed(1:N_states))
|
|
delta_E = (E_new - E_old)/dble(N_states)
|
|
print *, ''
|
|
call write_double(6,thresh_mrcc,"thresh_mrcc")
|
|
call write_double(6,delta_E,"delta_E")
|
|
delta_E = dabs(delta_E)
|
|
call save_wavefunction
|
|
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
|
if (iteration >= n_it_mrcc_max) then
|
|
exit
|
|
endif
|
|
enddo
|
|
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
|
|
endif
|
|
energy(1:N_st) = ci_energy_dressed(1:N_st)
|
|
end
|
|
|
|
|
|
subroutine print_cas_coefs
|
|
implicit none
|
|
|
|
integer :: i,j
|
|
print *, 'CAS'
|
|
print *, '==='
|
|
do i=1,N_det_cas
|
|
print *, (psi_cas_coef(i,j), j=1,N_states)
|
|
call debug_det(psi_cas(1,1,i),N_int)
|
|
enddo
|
|
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine run_pt2_old(N_st,energy)
|
|
implicit none
|
|
integer :: i,j,k
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(in) :: energy(N_st)
|
|
double precision :: pt2_redundant(N_st), pt2(N_st)
|
|
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
|
|
|
pt2_redundant = 0.d0
|
|
pt2 = 0d0
|
|
!if(lambda_mrcc_pt2(0) == 0) return
|
|
|
|
print*,'Last iteration only to compute the PT2'
|
|
|
|
print * ,'Computing the redundant PT2 contribution'
|
|
|
|
if (mrmode == 1) then
|
|
|
|
N_det_generators = lambda_mrcc_kept(0)
|
|
N_det_selectors = lambda_mrcc_kept(0)
|
|
|
|
do i=1,N_det_generators
|
|
j = lambda_mrcc_kept(i)
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
enddo
|
|
enddo
|
|
|
|
else
|
|
|
|
N_det_generators = N_det_non_ref
|
|
N_det_selectors = N_det_non_ref
|
|
|
|
do i=1,N_det_generators
|
|
j = i
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
|
|
call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st)
|
|
|
|
print * ,'Computing the remaining contribution'
|
|
|
|
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
|
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
|
|
|
N_det_generators = N_det_non_ref + N_det_ref
|
|
N_det_selectors = N_det_non_ref + N_det_ref
|
|
|
|
psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
|
|
psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
|
|
psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
|
|
psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
|
|
|
|
do i=N_det_ref+1,N_det_generators
|
|
j = i-N_det_ref
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
psi_selectors(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_selectors(k,2,i) = psi_non_ref(k,2,j)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
|
|
enddo
|
|
enddo
|
|
|
|
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
|
|
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
|
|
print *, "Redundant PT2 :",pt2_redundant
|
|
print *, "Full PT2 :",pt2
|
|
print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
|
|
pt2 = pt2 - pt2_redundant
|
|
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', energy
|
|
print *, 'E+PT2 = ', energy+pt2
|
|
print *, '-----'
|
|
|
|
|
|
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
|
|
|
end
|
|
|
|
subroutine run_pt2(N_st,energy)
|
|
implicit none
|
|
integer :: i,j,k
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(in) :: energy(N_st)
|
|
double precision :: pt2(N_st)
|
|
double precision :: norm_pert(N_st),H_pert_diag(N_st)
|
|
|
|
pt2 = 0d0
|
|
!if(lambda_mrcc_pt2(0) == 0) return
|
|
|
|
print*,'Last iteration only to compute the PT2'
|
|
|
|
N_det_generators = N_det_cas
|
|
N_det_selectors = N_det_non_ref
|
|
|
|
do i=1,N_det_generators
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
|
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
|
enddo
|
|
enddo
|
|
do i=1,N_det
|
|
do k=1,N_int
|
|
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
|
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
|
|
|
|
call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
|
|
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
|
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', energy
|
|
print *, 'E+PT2 = ', energy+pt2
|
|
print *, '-----'
|
|
|
|
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
|
|
|
end
|
|
|