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Merge branch 'master' of https://github.com/scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2018-07-26 11:31:58 +02:00
commit 0b9392e7f4
6 changed files with 12 additions and 16 deletions
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2
plugins/dress_zmq/dress_zmq_routines.irp.f
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@ -6,7 +6,7 @@ subroutine dress_zmq()
threshold_generators = 1d0 threshold_generators = 1d0
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf threshold_generators threshold_selectors
if (.True.) then if (.True.) then
integer :: i,j integer :: i,j

4
plugins/dress_zmq/dressing.irp.f
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@ -102,9 +102,9 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
! else ! else
! errr = 1d-4 ! errr = 1d-4
! end if ! end if
relative_error = 1.d-2 relative_error = 1.d-3
call write_double(6,relative_error,"Convergence of the stochastic algorithm") call write_double(6,relative_error,"Relative error for the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij) call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij)
delta_ij_tmp(:,:,1) = del(:,:) delta_ij_tmp(:,:,1) = del(:,:)

4
plugins/mrcepa0/EZFIO.cfg
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@ -18,7 +18,7 @@ interface: ezfio
type: logical type: logical
doc: Compute perturbative contribution of the Triples doc: Compute perturbative contribution of the Triples
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: false default: true
[energy] [energy]
type: double precision type: double precision
@ -35,5 +35,5 @@ default: 1.e-5
type: Strictly_positive_int type: Strictly_positive_int
doc: Maximum number of dressed CI iterations doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 10 default: 30

10
plugins/mrcepa0/dressing.irp.f
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@ -470,7 +470,7 @@ END_PROVIDER
double precision, allocatable :: mrcc(:) double precision, allocatable :: mrcc(:)
double precision :: E_CI_before!, relative_error double precision :: E_CI_before!, relative_error
double precision, save :: target_error = 2d-2 double precision :: target_error
allocate(mrcc(N_states)) allocate(mrcc(N_states))
@ -482,11 +482,7 @@ END_PROVIDER
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 1d0 threshold_generators = 1d0
if(target_error /= 0d0) then target_error = thresh_dressed_ci * 5.d-2
target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else
target_error = -1d-4
end if
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error)) call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:) mrcc_previous_E(:) = mrcc_E0_denominator(:)
@ -1182,7 +1178,7 @@ subroutine get_cc_coef(tq,c_alpha)
dIK(i_state) = dij(i_I, k_sd, i_state) dIK(i_state) = dij(i_I, k_sd, i_state)
enddo enddo
if (maxval(abs(dIk))) < 1.d-10) then if (maxval(abs(dIk)) < 1.d-10) then
cycle cycle
endif endif

6
plugins/mrcepa0/mrcc_zmq.irp.f
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@ -6,9 +6,9 @@ program mrsc2sub
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
mrmode = 5 mrmode = 5
threshold_generators = 1.d0 threshold_generators = 1.d0
threshold_selectors = 1.d0 threshold_selectors = 1.d0
TOUCH threshold_generators threshold_selectors TOUCH threshold_generators threshold_selectors
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf

2
plugins/shiftedbk/EZFIO.cfg
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@ -18,7 +18,7 @@ default: 1.e-5
type: Strictly_positive_int type: Strictly_positive_int
doc: Maximum number of dressed CI iterations doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 10 default: 30
[h0_type] [h0_type]
type: Perturbation type: Perturbation