LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Removed touch in copy_H_apply_buffer_to_wf

Browse Source
This commit is contained in:
Anthony Scemama 2014-10-15 14:05:17 +02:00
parent 85709d2fd4
commit 8343697d6f
4 changed files with 19 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
scripts/generate_h_apply.py
View File

@ -93,7 +93,9 @@ class H_apply(object):
"""
s["size_max"] = str(1024*128)
s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det
"""
s["printout_now"] = """write(output_Dets,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
self.data = s
@ -216,7 +218,8 @@ class H_apply(object):
self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
self.data["size_max"] = str(1024*128)
self.data["copy_buffer"] = """
call copy_h_apply_buffer_to_wf
call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
selection_criterion = selection_criterion_min
call write_double(output_Dets,selection_criterion,'Selection criterion')

2
src/Dets/H_apply.irp.f
View File

@ -98,6 +98,7 @@ subroutine copy_H_apply_buffer_to_wf
BEGIN_DOC
! Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
! after calling this function.
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
END_DOC
integer(bit_kind), allocatable :: buffer_det(:,:,:)
double precision, allocatable :: buffer_coef(:,:)
@ -173,7 +174,6 @@ subroutine copy_H_apply_buffer_to_wf
H_apply_buffer(j)%N_det = 0
!$OMP END PARALLEL
call normalize(psi_coef,N_det)
SOFT_TOUCH psi_det psi_coef N_det
end

2
src/Dets/H_apply_template.f
View File

@ -382,6 +382,7 @@ subroutine $subroutine($params_main)
nmax = mod( N_det_generators,nproc )
!$ call omp_init_lock(lck)
call start_progress(N_det_generators,'Selection (norm)',0.d0)
call wall_time(wall_0)
@ -440,7 +441,6 @@ subroutine $subroutine($params_main)
deallocate( mask )
!$ call omp_init_lock(lck)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc)
call wall_time(wall_0)

13
src/Perturbation/selection.irp.f
View File

@ -194,8 +194,19 @@ subroutine make_s2_eigenfunction
endif
deallocate(d,det_buffer)
call copy_H_apply_buffer_to_wf
double precision :: c(N_states), e_2_pert(N_states), H_pert_diag(N_states)
call copy_H_apply_buffer_to_wf
! do i=1,N_det
! if (psi_coef(i,1) == 0.d0) then
! call pt2_epstein_nesbet_2x2(psi_det(1,1,i),c,e_2_pert,H_pert_diag,N_int,N_det,N_states)
! do k=1,N_states
! psi_coef(i,k) = c(k)
! enddo
! endif
! enddo
SOFT_TOUCH N_det psi_coef psi_det
! !TODO DEBUG
! do i=1,N_det
! do j=i+1,N_det