LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

removed ungodly hack

Browse Source
This commit is contained in:
Yann Garniron 2018-09-04 16:13:00 +02:00
parent 8529a0f3f6
commit 093e3fd021
3 changed files with 6 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -26,6 +26,7 @@ END_PROVIDER
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
end do end do
end if end if
print *, pt2_N_teeth
END_PROVIDER END_PROVIDER

4
plugins/dress_zmq/dress_general.irp.f
View File

@ -38,12 +38,12 @@ subroutine run_dressing(N_st,energy)
print *, '' print *, ''
E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states)) E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
!print *, "DELTA IJ", delta_ij(1,1,1) !print *, "DELTA IJ", delta_ij(1,1,1)
if(.true.) dummy = delta_ij_tmp(1,1,1) !if(.true.) provide delta_ij_tmp
if(.true.) call delta_ij_done() if(.true.) call delta_ij_done()
do i=1,N_st do i=1,N_st
if(.true.) call write_double(6,ci_energy_dressed(i),"Energy") if(.true.) call write_double(6,ci_energy_dressed(i),"Energy")
enddo enddo
if(.true.) call diagonalize_ci_dressed call diagonalize_ci_dressed
E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states)) E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
delta_E = (E_new - E_old)/dble(N_states) delta_E = (E_new - E_old)/dble(N_states)

11
plugins/dress_zmq/dressing.irp.f
View File

@ -89,8 +89,8 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
!if(N_det_delta_ij /= N_det) return !if(N_det_delta_ij /= N_det) return
cnt += 1 !cnt += 1
if(mod(cnt,2) == 0) return !if(mod(cnt,2) == 0) return
if(.true.) then if(.true.) then
allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij)) allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij))
@ -98,13 +98,6 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
delta_ij_tmp = 0d0 delta_ij_tmp = 0d0
E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
!threshold_selectors = 1.d0
!:threshold_generators = 1d0
! if(errr /= 0d0) then
! errr = errr / 2d0
! else
! errr = 1d-4
! end if
relative_error = 1.d-5 relative_error = 1.d-5
call write_double(6,relative_error,"Convergence of the stochastic algorithm") call write_double(6,relative_error,"Convergence of the stochastic algorithm")