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Code Issues Releases Wiki Activity

Correct annoying QMC bug

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This commit is contained in:
Anthony Scemama 2017-07-14 03:12:46 +02:00
parent 51d42a2187
commit 67da0834f5
4 changed files with 15 additions and 7 deletions
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2
plugins/QMC/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Determinants Davidson Determinants Davidson Full_CI_ZMQ

8
plugins/QMC/save_for_qmcchem.irp.f
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@ -24,13 +24,13 @@ program save_for_qmc
) )
iunit = 13 iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write') open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write')
call ezfio_has_full_ci_energy_pt2(exists) call ezfio_has_full_ci_zmq_energy_pt2(exists)
if (exists) then if (exists) then
call ezfio_get_full_ci_energy_pt2(e_ref) call ezfio_get_full_ci_zmq_energy_pt2(e_ref)
else else
call ezfio_has_full_ci_energy(exists) call ezfio_has_full_ci_zmq_energy(exists)
if (exists) then if (exists) then
call ezfio_get_full_ci_energy(e_ref) call ezfio_get_full_ci_zmq_energy(e_ref)
else else
call ezfio_has_hartree_fock_energy(exists) call ezfio_has_hartree_fock_energy(exists)
if (exists) then if (exists) then

2
plugins/QMC/truncate_wf_spin.irp.f
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@ -20,7 +20,7 @@ program e_curve
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
double precision, allocatable :: u_0(:,:), v_0(:,:) double precision, allocatable :: u_0(:,:), v_0(:,:)
allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det)) allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
allocate(u_0(N_states,N_det),v_0(N_states,N_det)) allocate(u_0(N_det,N_states),v_0(N_det,N_states))
print *, 'Threshold?' print *, 'Threshold?'
read(*,*) thresh read(*,*) thresh

10
src/Determinants/slater_rules.irp.f
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@ -245,12 +245,16 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
if (j==k) then if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), & nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ibset(0_bit_kind,m-1)-1_bit_kind, & iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
ibclr(-1_bit_kind,n)+1_bit_kind ) )) ibclr(-1_bit_kind,n)+1_bit_kind ) ))
! TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
! ishft(1_bit_kind,m)-1_bit_kind)))
else else
nperm = nperm + popcnt(iand(det1(k,ispin), & nperm = nperm + popcnt(iand(det1(k,ispin), &
ibset(0_bit_kind,m-1)-1_bit_kind)) ibset(0_bit_kind,m-1)-1_bit_kind))
! TODO ishft(1_bit_kind,m)-1_bit_kind))
if (n < bit_kind_size) then if (n < bit_kind_size) then
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind)) nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
! TODO ishft(1_bit_kind,m)-1_bit_kind))
endif endif
do i=j+1,k-1 do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin)) nperm = nperm + popcnt(det1(i,ispin))
@ -365,8 +369,12 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
if (j==k) then if (j==k) then
nperm = popcnt(iand(det1(j,ispin), & nperm = popcnt(iand(det1(j,ispin), &
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind))) iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
!TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
! ishft(1_bit_kind,m)-1_bit_kind)))
else else
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind))
!TODO nperm = popcnt(iand(det1(k,ispin), ishft(1_bit_kind,m)-1_bit_kind)) + &
! popcnt(iand(det1(j,ispin), not(ishft(1_bit_kind,n+1))+1_bit_kind))
if (n < bit_kind_size) then if (n < bit_kind_size) then
nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind)) nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
endif endif