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slow but working experimental lambda

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This commit is contained in:
Yann Garniron 2016-06-15 10:07:00 +02:00
parent 8be7b96633
commit 79cbe7b7f1
3 changed files with 20 additions and 23 deletions
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4
config/ifort.cfg
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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero # -ftz : Flushes denormal results to zero
# #
[OPT] [OPT]
FCFLAGS : -xAVX -O2 -ip -ftz -g FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -xAVX -O2 -ip -ftz FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags # Debugging flags
################# #################

4
plugins/mrcepa0/dressing.irp.f
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@ -15,7 +15,7 @@ use bitmasks
delta_ij_mrcc = 0d0 delta_ij_mrcc = 0d0
delta_ii_mrcc = 0d0 delta_ii_mrcc = 0d0
i_state = 1 i_state = 1
provide hh_shortcut psi_det_size lambda_mrcc provide hh_shortcut psi_det_size! lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_states, N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) & !$OMP shared(N_states, N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
@ -545,7 +545,7 @@ END_PROVIDER
double precision, external :: get_dij double precision, external :: get_dij
integer i_state, degree integer i_state, degree
provide lambda_mrcc !provide lambda_mrcc
do i_state = 1, N_states do i_state = 1, N_states
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref) !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
do i=1,N_det_ref do i=1,N_det_ref

35
plugins/mrcepa0/dressing_slave.irp.f
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@ -55,7 +55,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
logical, external :: is_in_wavefunction, isInCassd, detEq logical, external :: is_in_wavefunction, isInCassd, detEq
integer,allocatable :: komon(:) integer,allocatable :: komon(:)
logical :: komoned logical :: komoned
double precision, external :: get_dij
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread) zmq_socket_push = new_zmq_push_socket(thread)
@ -124,14 +124,14 @@ subroutine mrsc2_dressing_slave(thread,iproc)
if(h_(J,i) == 0.d0) cycle if(h_(J,i) == 0.d0) cycle
if(h_(i_I,i) == 0.d0) cycle if(h_(i_I,i) == 0.d0) cycle
ok = .false. !ok = .false.
do i_state=1, N_states !do i_state=1, N_states
if(lambda_mrcc(i_state, i) /= 0d0) then ! if(lambda_mrcc(i_state, i) /= 0d0) then
ok = .true. ! ok = .true.
exit ! exit
end if ! end if
end do !end do
if(.not. ok) cycle !if(.not. ok) cycle
! !
komon(0) += 1 komon(0) += 1
@ -144,7 +144,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
! if(I_i == J) phase_Ii = phase_Ji ! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states do i_state = 1,N_states
dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i) dkI = h_(J,i) * get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
!dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
dleat(i_state, kn, 1) = dkI dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI dleat(i_state, kn, 2) = dkI
end do end do
@ -169,24 +170,20 @@ subroutine mrsc2_dressing_slave(thread,iproc)
!if(isInCassd(det_tmp, N_int)) cycle !if(isInCassd(det_tmp, N_int)) cycle
do i_state = 1, N_states do i_state = 1, N_states
if(lambda_mrcc(i_state, i) == 0d0) cycle !if(lambda_mrcc(i_state, i) == 0d0) cycle
! call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int) !contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al contrib = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,k), N_int) * dleat(i_state, m, 2)
! if(l /= det_cepa0_idx(linked(ll, J))) stop "SPTPqsdT"
delta(i_state,ll,1) += contrib delta(i_state,ll,1) += contrib
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state) delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
endif endif
if(I_i == J) cycle if(I_i == J) cycle
! call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int) !contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
! cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state) contrib = get_dij(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int) * dleat(i_state, m, 1)
contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
! if(k /= linked(kk, I_i)) stop "SPTPT"
delta(i_state,kk,2) += contrib delta(i_state,kk,2) += contrib
!delta(i_state,det_cepa0_idx(k),2) += contrib
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state) delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
end if end if