LCPQ/qp2
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Anthony Scemama 2023-05-09 19:38:55 +02:00 committed by GitHub
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6 changed files with 21 additions and 22 deletions
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2
configure vendored
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@ -232,7 +232,7 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz
cd f77-zmq-* cd f77-zmq-*
./configure --prefix=\$QP_ROOT ./configure --prefix=\$QP_ROOT
export ZMQ_H="\$QP_ROOT"/include/zmq.h export ZMQ_H="\$QP_ROOT"/include/zmq.h

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2

14
src/cipsi/cipsi.irp.f
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@ -130,13 +130,13 @@ subroutine run_cipsi
if (qp_stop()) exit if (qp_stop()) exit
enddo enddo
if (.not.qp_stop()) then ! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if (N_det < N_det_max) then if ((.not.qp_stop()).and. &
call diagonalize_CI (N_det > N_det_max) .and. &
call save_wavefunction (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
call save_energy(psi_energy_with_nucl_rep, zeros) (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
endif (correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
if (do_pt2) then if (do_pt2) then
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)

14
src/cipsi/stochastic_cipsi.irp.f
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@ -119,13 +119,13 @@ subroutine run_stochastic_cipsi
if (qp_stop()) exit if (qp_stop()) exit
enddo enddo
if (.not.qp_stop()) then ! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
if (N_det < N_det_max) then if ((.not.qp_stop()).and. &
call diagonalize_CI (N_det > N_det_max) .and. &
call save_wavefunction (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
call save_energy(psi_energy_with_nucl_rep, zeros) (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
endif (correlation_energy_ratio <= correlation_energy_ratio_max) &
) then
call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err) call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data, N_states)

3
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -465,8 +465,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: lwork, info integer :: lwork, info
double precision, allocatable :: work(:) double precision, allocatable :: work(:)
! y = h y = h
y = h_p
lwork = -1 lwork = -1
allocate(work(1)) allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), & call dsygv(1,'V','U',shift2,y,size(y,1), &

8
src/two_body_rdm/two_e_dm_mo.irp.f
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@ -16,13 +16,13 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
two_e_dm_mo = 0.d0 two_e_dm_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
do l=1,mo_num do l=1,n_core_inact_act_orb
lorb = list_core_inact_act(l) lorb = list_core_inact_act(l)
do k=1,mo_num do k=1,n_core_inact_act_orb
korb = list_core_inact_act(k) korb = list_core_inact_act(k)
do j=1,mo_num do j=1,n_core_inact_act_orb
jorb = list_core_inact_act(j) jorb = list_core_inact_act(j)
do i=1,mo_num do i=1,n_core_inact_act_orb
iorb = list_core_inact_act(i) iorb = list_core_inact_act(i)
two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l) two_e_dm_mo(iorb,jorb,korb,lorb) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
enddo enddo