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quantum_package
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Working on truncate_wf

This commit is contained in:
Anthony Scemama 2017-10-06 15:41:44 +02:00
parent 090525748a
commit 7ac793cc52
5 changed files with 12 additions and 45 deletions
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2
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -57,7 +57,7 @@ subroutine run_selection_slave(thread,iproc,energy)
endif
if(done .or. ctask == size(task_id)) then
ASSERT (.not.(buf%N == 0 .and. ctask > 0))
ASSERT (buf%N /= 0)
do i=1, ctask
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do

15
plugins/QMC/truncate_wf_spin.irp.f
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@ -47,7 +47,7 @@ subroutine run
!$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det
if (psi_bilinear_matrix_columns(k) == -i) then
psi_bilinear_matrix_values(k,1) = 0.d0
psi_bilinear_matrix_values(k,1:N_states) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
@ -55,7 +55,7 @@ subroutine run
!$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det
if (psi_bilinear_matrix_rows(k) == i) then
psi_bilinear_matrix_values(k,1) = 0.d0
psi_bilinear_matrix_values(k,1:N_states) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
@ -85,20 +85,21 @@ subroutine run
double precision, external :: u_dot_u, u_dot_v
do i=1,N_states
e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
print *, 'E = ', e_0(i)
enddo
m = 0
do k=1,n_det
if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
m = m+1
endif
enddo
E = E_0(1) + nuclear_repulsion
norm = u_dot_u(u_0(1,1),N_det)
do k=1,N_states
E = E_0(k) + nuclear_repulsion
enddo
print *, 'Number of determinants:', m
print *, 'Energy', E
exit
enddo
call wf_of_psi_bilinear_matrix(.True.)

2
src/Davidson/diagonalization_hs2.irp.f
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@ -139,7 +139,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '

35
src/Determinants/determinants.irp.f
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@ -447,28 +447,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
integer :: i,k
PROVIDE progress_bar
call start_progress(7,'Saving wfunction',0.d0)
progress_bar(1) = 1
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_N_int(N_int)
progress_bar(1) = 2
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_bit_kind(bit_kind)
progress_bar(1) = 3
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_N_det(ndet)
progress_bar(1) = 4
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_n_states(nstates)
progress_bar(1) = 5
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_mo_label(mo_label)
progress_bar(1) = 6
progress_value = dble(progress_bar(1))
N_int2 = (N_int*bit_kind)/8
allocate (psi_det_save(N_int2,2,ndet))
do i=1,ndet
@ -484,13 +468,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
do k=1,N_int2
psi_det_save(k,2,i) = det_8(k)
enddo
! print*,psi_det_save
enddo
call ezfio_set_determinants_psi_det(psi_det_save)
deallocate (psi_det_save)
progress_bar(1) = 7
progress_value = dble(progress_bar(1))
allocate (psi_coef_save(ndet,nstates))
double precision :: accu_norm(nstates)
accu_norm = 0.d0
@ -537,28 +518,12 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
integer :: i,k
PROVIDE progress_bar
call start_progress(7,'Saving wfunction',0.d0)
progress_bar(1) = 1
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_N_int(N_int)
progress_bar(1) = 2
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_bit_kind(bit_kind)
progress_bar(1) = 3
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_N_det(ndetsave)
progress_bar(1) = 4
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_n_states(nstates)
progress_bar(1) = 5
progress_value = dble(progress_bar(1))
call ezfio_set_determinants_mo_label(mo_label)
progress_bar(1) = 6
progress_value = dble(progress_bar(1))
N_int2 = (N_int*bit_kind)/8
allocate (psi_det_save(N_int2,2,ndetsave))
do i=1,ndetsave

3
src/Determinants/spindeterminants.irp.f
View File

@ -365,8 +365,9 @@ end
do k=1,N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
f = 0.d0
do l=1,N_states
f = psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l)
f += psi_bilinear_matrix_values(k,l)*psi_bilinear_matrix_values(k,l)
enddo
det_alpha_norm(i) += f
det_beta_norm(j) += f