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quantum_package
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Normalize in input of Davidson

This commit is contained in:
Anthony Scemama 2016-09-26 20:34:16 +02:00
parent a30a00bab9
commit 72bff78dba
8 changed files with 52 additions and 37 deletions
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24
plugins/Full_CI/full_ci.irp.f
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@ -40,7 +40,7 @@ program full_ci
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before = CI_energy
E_CI_before(1:N_states) = CI_energy(1:N_states)
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
@ -49,13 +49,16 @@ program full_ci
PROVIDE psi_det
PROVIDE psi_det_sorted
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
if (N_det > N_det_max) then
N_det = N_det_max
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
endif
call save_wavefunction
if(n_det_before == N_det)then
selection_criterion = selection_criterion * 0.5d0
@ -69,7 +72,6 @@ program full_ci
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before = CI_energy
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
@ -82,8 +84,8 @@ program full_ci
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
enddo
endif
E_CI_before = CI_energy
call ezfio_set_full_ci_energy(CI_energy)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_energy(CI_energy(1))
enddo
N_det = min(N_det_max,N_det)
touch N_det psi_det psi_coef
@ -101,7 +103,7 @@ program full_ci
print *, 'E = ', CI_energy
print *, 'E+PT2 = ', CI_energy+pt2
print *, '-----'
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
call ezfio_set_full_ci_energy_pt2(CI_energy(1)+pt2(1))
endif
call save_wavefunction
deallocate(pt2,norm_pert)

3
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -44,6 +44,8 @@ program fci_zmq
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
if (N_det > N_det_max) then
psi_det = psi_det_sorted
@ -51,7 +53,6 @@ program fci_zmq
N_det = N_det_max
soft_touch N_det psi_det psi_coef
endif
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det

15
plugins/Full_CI_ZMQ/selection.irp.f
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@ -93,10 +93,19 @@ subroutine select_connected(i_generator,E0,pt2,b)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
particle_mask(k,:) = hole_mask(k,:)
! hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
! hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
! particle_mask(k,1) = hole_mask(k,1)
! particle_mask(k,2) = hole_mask(k,2)
enddo
print *, 'det'
call debug_det(psi_det_generators(1,1,i_generator),N_int)
print *, 'hole'
call debug_det(hole_mask,N_int)
print *, 'particle_mask'
call debug_det(particle_mask,N_int)
print *, ''
pause
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
enddo

1
plugins/Perturbation/perturbation.template.f
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@ -131,7 +131,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
! TODO OLD
! if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then
! TODO OLD
ASSERT ( N_microlist_gen(0) <= buffer_size)
if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,1), Nint, N_microlist_gen(0))) then
cycle
end if

35
src/Davidson/diagonalization.irp.f
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@ -381,25 +381,28 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! ===================
converged = .False.
do k=1,N_st_diag
do k=N_st+1,N_st_diag
double precision :: r1, r2
do i=1,sze
call random_number(r1)
call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
enddo
if (k > N_st) then
do i=1,sze
double precision :: r1, r2
call random_number(r1)
call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
enddo
endif
! Gram-Schmidt
! ------------
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
u_in(1,k),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
c,1,1.d0,u_in(1,k),1)
call normalize( u_in(1,k), sze )
call normalize(u_in(1,k),sze)
enddo
do while (.not.converged)
@ -461,8 +464,8 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! enddo
! enddo
! enddo
!
!
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
@ -511,19 +514,19 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
! enddo
! enddo
! enddo
!
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
c,1,1.d0,U(1,k,iter+1),1)
!
! do l=1,k-1
! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
! enddo
! enddo
!
call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), &
U(1,k,iter+1),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &

4
src/Determinants/determinants.irp.f
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@ -90,6 +90,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
logical :: exists
character*64 :: label
psi_det = 0_bit_kind
if (read_wf) then
call ezfio_has_determinants_N_int(exists)
if (exists) then
@ -255,7 +256,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
character*(64) :: label
psi_coef = 0.d0
do i=1,N_states
do i=1,min(N_states,psi_det_size)
psi_coef(i,i) = 1.d0
enddo
@ -331,7 +332,6 @@ END_PROVIDER
iorder(i) = i
enddo
call dsort(psi_average_norm_contrib_sorted,iorder,N_det)
!DIR$ IVDEP
do i=1,N_det
do j=1,N_int
psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i))

3
src/Determinants/s2.irp.f
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@ -381,7 +381,8 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta
call lapack_diagd(s2_eigvalues,eigvectors,s2,nstates,nstates)
print*,'Eigenvalues'
double precision :: t(nstates), iorder(nstates)
double precision :: t(nstates)
integer :: iorder(nstates)
do i = 1, nstates
t(i) = dabs(s2_eigvalues(i))
iorder(i) = i

4
tests/bats/qp.bats
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@ -68,7 +68,7 @@ function run_FCI() {
ezfio set_file $1
ezfio set perturbation do_pt2_end True
ezfio set determinants n_det_max $2
ezfio set determinants threshold_davidson 1.e-10
ezfio set davidson threshold_davidson 1.e-10
qp_run full_ci $1
energy="$(ezfio get full_ci energy)"
@ -83,7 +83,7 @@ function run_all_1h_1p() {
ezfio set_file $1
ezfio set determinants n_det_max $2
ezfio set perturbation pt2_max $3
ezfio set determinants threshold_davidson 1.e-10
ezfio set davidson threshold_davidson 1.e-10
qp_run all_1h_1p $1 | tee $1.F1h1p.out
energy="$(ezfio get all_singles energy)"