Commit 062d5c2e authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

Merge branch 'dev/prop' of https://code.ill.fr/relaxse/relaxse-code into dev/prop

parents 845ae985 d407c735
Pipeline #12709 failed with stage
in 24 minutes and 5 seconds
......@@ -45,10 +45,10 @@ add_runtest(CuO_00800_LS)
if(NOT ENABLE_NOGEN)
add_runtest(CuO_02240)
add_runtest(CuO_30405)
add_runtest(CuO_03450_nodet2)
add_runtest(CuO_03450_nodet3)
add_runtest(CuO_03450_nocontraction)
add_runtest(CuO_03450_allcontraction)
#add_runtest(CuO_03450_nodet2)
#add_runtest(CuO_03450_nodet3)
#add_runtest(CuO_03450_nocontraction)
#add_runtest(CuO_03450_allcontraction)
add_runtest(CuO_03450)
add_runtest(CuO_12423)
add_runtest(CuO_CAS+S)
......@@ -69,26 +69,26 @@ if(ENABLE_DEV)
add_test(
NAME prop_CuO_02204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02204/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02204)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02204)
add_test(
NAME prop_CuO_20204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_20204/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_20204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_20204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_20204)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_20204)
add_test(
NAME prop_CuO_02240
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02240/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02240/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02240 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02240)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02240)
add_test(
NAME prop_CuO_03450
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_03450/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_03450/runtest.stderr.logprop)
set_tests_properties(prop_CuO_03450 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_03450)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
endif()
......@@ -45,12 +45,13 @@ Program proprietes
use utils_wrt
#ifdef VAR_DEV
use densite
! use density_matrix
! use density_matrix
#endif
!$ use OMP_LIB
!!$ -------- Donnes locales -----------------------------------
implicit none
type(prop_infotype) :: prop_info
type(prog_infotype) :: prog_info
type(g_infotype) :: g_info
......@@ -59,7 +60,7 @@ Program proprietes
type(det_infotype) :: det_info
type(sym_infotype) :: sym_info
! det
type(deter), dimension(:), allocatable :: det, ref0
Integer (KIND=kd_int) :: ndet, nvec, nblock, nelact, nact
......@@ -73,14 +74,14 @@ Program proprietes
! vecteurs
real(kd_dble), dimension(:,:), allocatable :: psi
real(kd_dble), dimension(:), allocatable :: ener, psi_S
! prop
Integer(KIND=kd_int) :: nprop
character*5, dimension(:), allocatable :: whichprop
! proprietes
! real(kd_dble), dimension(:,:,:), allocatable :: rho_tot,rho_spin
! impressions
integer, parameter :: pas = 10
character*1, parameter :: A1=" "
......@@ -100,7 +101,7 @@ Program proprietes
real(kind=kd_dble), allocatable :: rho(:, :)
real(kind=kd_dble), allocatable :: WF(:)
#endif
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
......@@ -112,7 +113,7 @@ Program proprietes
!$OMP PARALLEL SHARED(nb_thread)
nb_thread=OMP_GET_MAX_THREADS()
!$OMP END PARALLEL
prog_info%nb_thread = nb_thread
#endif
......@@ -120,10 +121,10 @@ Program proprietes
call def_files_prop(prog_info, ndet)
flush(f_output)
call gettime(tstart, wstart)
! lecture des x_info
read(f_info) prog_info
read(f_info) g_info
......@@ -145,7 +146,7 @@ Program proprietes
nelact = g_info%nelact
nact = o_info%nact
det_info%nref0 = nref0lu
!!$-----
!!$ --- Generation des det
!!$-----
......@@ -159,7 +160,7 @@ Program proprietes
end if
if (prog_info%id_cpu.eq.0) flush(f_output)
call detact_all_init(r, nb_rlist)
if (prog_info%id_cpu.eq.0) then
write(f_output,*)
......@@ -201,7 +202,7 @@ Program proprietes
psi(:,:) = 0.d0
ener(:) = 0.d0
call lect_vect(psi, ener, ndet, nvec)
!!$-----
!!$ --- Projection sur le cas
!!$-----
......@@ -215,110 +216,90 @@ Program proprietes
write(f_output,'(X,A,A,F17.2,A,F17.2,A)') '>>> Active space projection in ',&
'CPU time ',t2-t1,'s, Wall time ',wt2-wt1,' s'
flush(f_output)
!!$-----------------------------------------------------------------------------
!!$ --- Autres proprits
!!$-----------------------------------------------------------------------------
nprop = prop_info%nprop
if (nprop.eq.0) goto 9999
allocate(whichprop(nprop))
whichprop(1:nprop) = prop_info%whichprop(1:nprop)
do iprop = 1, nprop
call lowercase(whichprop(iprop))
select case (whichprop(iprop))
case("s-s2")
write(f_output,*)
write(f_output,*) " >>> Total S "
allocate(psi_S(nvec))
psi_S(:) = 0.d0
call s2(psi,psi_S,ndet,nvec,nelact, det, det_info, d, o_info, f_output)
nq=nvec/10
nr=nvec - nq*pas
do i =1,nq
if (nprop.ne.0) then
allocate(whichprop(nprop))
whichprop(1:nprop) = prop_info%whichprop(1:nprop)
do iprop = 1, nprop
call lowercase(whichprop(iprop))
select case (whichprop(iprop))
case("s-s2")
write(f_output,*)
write(f_output,*) " >>> Total S "
allocate(psi_S(nvec))
psi_S(:) = 0.d0
call s2(psi,psi_S,ndet,nvec,nelact, det, det_info, d, o_info, f_output)
nq=nvec/10
nr=nvec - nq*pas
do i =1,nq
write(f_output,'(" S ")',advance='no')
do iwr = 1, max(2*nact +1-6,0)
write(f_output,'(a1)',advance='no') A1
end do
write(f_output,9012) psi_S((i-1)*pas+1:i*pas)
end do
write(f_output,'(" S ")',advance='no')
do iwr = 1, max(2*nact +1-6,0)
write(f_output,'(a1)',advance='no') A1
end do
write(f_output,9012) psi_S((i-1)*pas+1:i*pas)
end do
write(f_output,'(" S ")',advance='no')
do iwr = 1, max(2*nact +1-6,0)
write(f_output,'(a1)',advance='no') A1
end do
write(f_output,9012) psi_S(nq*pas+1:nvec)
write(f_output,*)
deallocate(psi_S)
9012 format(10(F18.8,2x))
case("wf") !------- Print WFs ---------------------------------------------
write(f_output,*)
write(f_output,*) " >>> Total WFs"
call wrt_WF(ndet,nvec,1,nvec,det,psi,o_info,f_output)
case("pref1") !---- Project WF on Ref1 ------------------------------------
write(f_output,*)
write(f_output,*) " >>> Projection on Ref1"
write(f_output,*) " Not yet implemented"
case("lcoef") !---- Print largest determinants ----------------------------
write(f_output,*)
write(f_output,*) " >>> Projection on determinants with coefficients largest than 0.05"
write(f_output,*) " Not yet implemented"
case("dens") !----- 1e-density matrix --------------------------------------
write(f_output,*)
write(f_output,*) ">>> One particule density matrix"
write(f_output,9012) psi_S(nq*pas+1:nvec)
write(f_output,*)
deallocate(psi_S)
9012 format(10(F18.8,2x))
case("wf") !------- Print WFs ---------------------------------------------
write(f_output,*)
write(f_output,*) " >>> Total WFs"
call wrt_WF(ndet,nvec,1,nvec,det,psi,o_info,f_output)
case("pref1") !---- Project WF on Ref1 ------------------------------------
write(f_output,*)
write(f_output,*) " >>> Projection on Ref1"
write(f_output,*) " Not yet implemented"
case("lcoef") !---- Print largest determinants ----------------------------
write(f_output,*)
write(f_output,*) " >>> Projection on determinants with coefficients largest than 0.05"
write(f_output,*) " Not yet implemented"
case("dens") !----- 1e-density matrix --------------------------------------
write(f_output,*)
write(f_output,*) ">>> One particule density matrix"
#ifdef VAR_DEV
call dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
call verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
! allocate(WF(ndet))
! Wf(:) = psi(:,2)
! norb = o_info%ntot + o_info%ngel + o_info%ndel
! allocate(rho(norb,norb))
! rho(:,:) = 0.d0
! rho = calc_density_matrix(WF, o_info, det)
! write(f_output,*) " calc_density_matrix : non zero terms"
! do iorb2=1,norb
! ! do iorb1=1,norb
! iorb1 = iorb2
! if (abs(rho(iorb1,iorb2)).gt.1.d-10) write(f_output,9983) iorb1,iorb2, rho(iorb1,iorb2)
! ! end do
! end do
write(f_output,*)
write(f_output,*)
9983 format (5x,2(I4,1x),2x,10(F22.16,1x))
call dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
call verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
write(f_output,*)
write(f_output,*)
#endif
end select
end do
end select
end do
deallocate(whichprop)
9001 format(a7," :",a80)
9993 format (5x,10(E15.6,1x))
9994 format ("Ener ",10(F15.6,1x))
9995 format (a5,10(F15.6,1x))
end if
9999 write(f_output,*)
write(f_output,*)
write(f_output,*) ' <<< End of prop code >>> '
write(f_output,*)
deallocate(shtblkdet, nblkdet, deter_index)
deallocate(det)
deallocate(psi, ener)
if (nprop.ne.0) deallocate(whichprop)
call gettime(tend,wend)
call date_and_time(date, time, zone, values)
write(f_output,'(X,A,F17.2,A,F17.2,A)') 'Calculation finished in CPUtime',&
tend-tstart,'s Walltime:', &
wend-wstart,'s'
write(f_output,*) 'Calculation finished on ', date(7:8),'-',date(5:6),&
'-',date(1:4), ' at ', time(1:2),':',time(3:4)
flush(f_output)
!!$ Clean
call detact_all_free(r)
......
&sassinp
prefix="cuo",
prt_cipci=.false.,
restart=.false.
lexplicitHmat = .false.,
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=8,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 40,
norb_occ = 0,
norb_ligo = 2,
norb_act = 2,
norb_ligv = 0,
norb_virt = 4,
norb_del = 70
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=1,
nelact = 2
&end
&davidinp
NiterDavidson = 50,
SizeheffDavidson = 5,
tol_conv = 1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
***********************************************
Programme PROPRIETES du SASS
***********************************************
RELEASE Version
Calculation started on 02-03-2022 at 16:06
>>> Method sas+s
>>> Ouverture des fichiers
propo : cuo.propout
bdet : cuo.bdet
sass : cuo.sass
resta : cuo.restart
ref0 : cuo.ref0
1 : 10 01
>>> Generation of all determinants
Nbre de det Ref0 final : 2
Ref1 Cas -> Cas : 1 -> 2
>>> Generation of D0
Nb of determinants in D 0 = 4
>>> Determinant block D0 generated in 0.00 second(s)
>>> Generation of D1
Nb of determinants in D 1 = 80
>>> Determinant block D1 generated in 0.00 second(s)
>>> Generation of D2
Nb of determinants in D 2 = 0
>>> Determinant block D2 generated in 0.00 second(s)
>>> Generation of D11
Nb of determinants in D 11 = 8
>>> Determinant block D11 generated in 0.00 second(s)
>>> Generation of D12
Nb of determinants in D 12 = 80
>>> Determinant block D12 generated in 0.00 second(s)
>>> Generation of D-11
Nb of determinants in D-11 = 16
>>> Determinant block D-11 generated in 0.00 second(s)
>>> Generation of D-12
Nb of determinants in D-12 = 0
>>> Determinant block D-12 generated in 0.00 second(s)
>>> Generation of D20
Nb of determinants in D 20 = 4
>>> Determinant block D20 generated in 0.00 second(s)
>>> Generation of D-20
Nb of determinants in D-20 = 0
>>> Determinant block D-20 generated in 0.00 second(s)
Total Nb of determinant 192
>>>Determinants generated in 5.8099999999994267E-004 second(s)
>>> Reading determinants in file bdet
>>> Reading vectors from file restart
Vectors read from file
Nbre of vectors read = 2
Nbre of determinants = 192
Nbre of converged vectors = 2
Last iteration = 17
Nuclear potential energy = -457.08617410062368
Core electrons energy = -4.2039726260611650
>>> Vectors projection on active space
Vect 1 2
Ener -462.54534104 -462.54527238
Pcas 0.99996787 0.99996130
01 10 -0.70709542 -0.08762904
10 01 0.70709542 -0.08762904
01 01 0.00000000 -0.69460380
10 10 -0.00000000 0.70861072
>>> Active space projection in CPU time 0.00s, Wall time 0.00 s
>>> Total WFs
1 01 10 -> -0.707095422662 -0.087629043583
2 10 01 -> 0.707095422662 -0.087629043582
3 01 01 -> 0.000000000000 -0.694603803795
4 10 10 -> -0.000000000000 0.708610720540
5 01 10 41u -> 45u 0.000067829689 0.000475546283
6 10 01 41u -> 45u 0.000026280288 -0.000359151569
7 01 01 41u -> 45u 0.000475241964 0.000051261659
8 10 10 41u -> 45u -0.000371144938 0.000017459385
9 01 10 42u -> 45u 0.000004699863 0.000246955692
10 10 01 42u -> 45u -0.000000178858 -0.000327632382
11 01 01 42u -> 45u 0.000284944902 0.000006654830
12 10 10 42u -> 45u -0.000298366206 0.000001946961
13 00 11 41d -> 45u -0.000945193770 -0.000834698827
14 00 11 42d -> 45u -0.000277860826 -0.000574590329
15 01 10 41u -> 46u -0.000213674434 -0.000145436873
16 10 01 41u -> 46u -0.000254389953 -0.000004339865
17 01 01 41u -> 46u -0.000086636855 -0.000067841519
18 10 10 41u -> 46u -0.000009441959 -0.000150740477
19 01 10 42u -> 46u -0.000014439248 -0.000733005614
20 10 01 42u -> 46u 0.000028756843 0.001067080286
21 01 01 42u -> 46u -0.000825056891 0.000039853625
22 10 10 42u -> 46u 0.001024579646 0.000145384109
23 00 11 41d -> 46u 0.000480681512 0.000141096975
24 00 11 42d -> 46u 0.000926701253 0.001800087742
25 01 10 41u -> 47u -0.000104625341 0.000067136889
26 10 01 41u -> 47u -0.000108076608 0.000073883417
27 01 01 41u -> 47u 0.000054656599 -0.000102057715
28 10 10 41u -> 47u 0.000021880236 -0.000087843632
29 01 10 42u -> 47u 0.000045446849 0.000334894807
30 10 01 42u -> 47u 0.000004034187 -0.000394833337
31 01 01 42u -> 47u 0.000385443101 0.000021835676
32 10 10 42u -> 47u -0.000355935728 -0.000016778192
33 00 11 41d -> 47u -0.000164048708 0.000006746190
34 00 11 42d -> 47u -0.000349071953 -0.000729731243
35 01 10 41u -> 48u -0.000198316262 0.000000074731
36 10 01 41u -> 48u -0.000205626767 0.000051235041
37 01 01 41u -> 48u 0.000040736279 -0.000119560542
38 10 10 41u -> 48u 0.000037295114 -0.000130678457
39 01 10 42u -> 48u 0.000056058023 -0.000105194843
40 10 01 42u -> 48u -0.000002920225 0.000091977174
41 01 01 42u -> 48u -0.000056985818 -0.000036182830
42 10 10 42u -> 48u 0.000150991546 -0.000088077632
43 00 11 41d -> 48u -0.000133521281 0.000051160104
44 00 11 42d -> 48u 0.000418965071 0.000197170565
45 11 00 41u -> 45d -0.000945193770 0.000834698827
46 11 00 42u -> 45d -0.000277860826 0.000574590329
47 01 10 41d -> 45d -0.000026280288 -0.000359151569
48 10 01 41d -> 45d -0.000067829689 0.000475546283
49 01 01 41d -> 45d -0.000475241964 0.000051261659
50 10 10 41d -> 45d 0.000371144938 0.000017459385
51 01 10 42d -> 45d 0.000000178858 -0.000327632382
52 10 01 42d -> 45d -0.000004699863 0.000246955692
53 01 01 42d -> 45d -0.000284944902 0.000006654830
54 10 10 42d -> 45d 0.000298366206 0.000001946961
55 11 00 41u -> 46d 0.000480681512 -0.000141096975
56 11 00 42u -> 46d 0.000926701253 -0.001800087742
57 01 10 41d -> 46d 0.000254389953 -0.000004339865
58 10 01 41d -> 46d 0.000213674434 -0.000145436873
59 01 01 41d -> 46d 0.000086636855 -0.000067841519
60 10 10 41d -> 46d 0.000009441959 -0.000150740477
61 01 10 42d -> 46d -0.000028756843 0.001067080286
62 10 01 42d -> 46d 0.000014439248 -0.000733005614
63 01 01 42d -> 46d 0.000825056891 0.000039853625
64 10 10 42d -> 46d -0.001024579646 0.000145384109
65 11 00 41u -> 47d -0.000164048708 -0.000006746190
66 11 00 42u -> 47d -0.000349071953 0.000729731243
67 01 10 41d -> 47d 0.000108076608 0.000073883417
68 10 01 41d -> 47d 0.000104625341 0.000067136889
69 01 01 41d -> 47d -0.000054656599 -0.000102057715
70 10 10 41d -> 47d -0.000021880236 -0.000087843632
71 01 10 42d -> 47d -0.000004034187 -0.000394833337
72 10 01 42d -> 47d -0.000045446849 0.000334894807
73 01 01 42d -> 47d -0.000385443101 0.000021835676
74 10 10 42d -> 47d 0.000355935728 -0.000016778192
75 11 00 41u -> 48d -0.000133521281 -0.000051160104
76 11 00 42u -> 48d 0.000418965071 -0.000197170565
77 01 10 41d -> 48d 0.000205626767 0.000051235041
78 10 01 41d -> 48d 0.000198316262 0.000000074731
79 01 01 41d -> 48d -0.000040736279 -0.000119560542
80 10 10 41d -> 48d -0.000037295114 -0.000130678457
81 01 10 42d -> 48d 0.000002920225 0.000091977174
82 10 01 42d -> 48d -0.000056058023 -0.000105194843
83 01 01 42d -> 48d 0.000056985818 -0.000036182830
84 10 10 42d -> 48d -0.000150991546 -0.000088077632
85 11 10 41u -> -0.000018556013 -0.000220628484
86 11 01 41u -> 0.000088859574 0.000080559183
87 11 10 42u -> 0.000069600946 0.000299210442
88 11 01 42u -> 0.000025007361 0.000115543502
89 10 11 41d -> -0.000018556013 0.000220628484
90 01 11 41d -> 0.000088859574 -0.000080559183
91 10 11 42d -> 0.000069600946 -0.000299210442
92 01 11 42d -> 0.000025007361 -0.000115543502
93 11 10 41u 42u -> 45u -0.000167089142 -0.000271979939
94 11 01 41u 42u -> 45u -0.000252618190 -0.000135351685
95 10 11 41u 41d -> 45u -0.000229904044 -0.001289364204
96 01 11 41u 41d -> 45u 0.001326162147 0.000402132816
97 10 11 41u 42d -> 45u -0.000474555426 0.000224186734
98 01 11 41u 42d -> 45u -0.000173078936 0.000431367615
99 10 11 42u 41d -> 45u -0.000299545254 -0.000047793221
100 01 11 42u 41d -> 45u 0.000081183509 0.000296015917
101 10 11 42u 42d -> 45u -0.000187663270 -0.000053133045
102 01 11 42u 42d -> 45u 0.000082679717 0.000200376853
103 11 10 41u 42u -> 46u -0.000861015241 -0.000480523634
104 11 01 41u 42u -> 46u -0.000376688360 -0.000796500757
105 10 11 41u 41d -> 46u -0.000122119337 -0.001538112512
106 01 11 41u 41d -> 46u 0.001564081746 0.000313773296
107 10 11 41u 42d -> 46u -0.000430873659 0.000549815210
108 01 11 41u 42d -> 46u -0.000465605049 0.000392691202
109 10 11 42u 41d -> 46u 0.000395590474 0.000069291738
110 01 11 42u 41d -> 46u -0.000124237167 -0.000403809366
111 10 11 42u 42d -> 46u -0.000222003819 0.000037040758
112 01 11 42u 42d -> 46u -0.000027905461 0.000194379234
113 11 10 41u 42u -> 47u 0.000092223807 0.000318847158
114 11 01 41u 42u -> 47u 0.000307660625 0.000051973672
115 10 11 41u 41d -> 47u 0.000179147172 -0.000276202556
116 01 11 41u 41d -> 47u 0.000257441958 -0.000135871335
117 10 11 41u 42d -> 47u -0.000345091925 -0.000013464384
118 01 11 41u 42d -> 47u 0.000052637350 0.000331146408
119 10 11 42u 41d -> 47u -0.000430238637 0.000305382832
120 01 11 42u 41d -> 47u -0.000253962332 0.000383120115
121 10 11 42u 42d -> 47u 0.000201973835 -0.000063415766
122 01 11 42u 42d -> 47u 0.000044298847 -0.000185375452
123 11 10 41u 42u -> 48u 0.000307471576 0.000705500597
124 11 01 41u 42u -> 48u 0.000669629342 0.000214642011
125 10 11 41u 41d -> 48u 0.000158924466 -0.000640459333
126 01 11 41u 41d -> 48u 0.000629862102 -0.000080613646
127 10 11 41u 42d -> 48u -0.000175078636 0.000571381022
128 01 11 41u 42d -> 48u -0.000536430050 0.000112099232
129 10 11 42u 41d -> 48u -0.000494328959 0.001276881658
130 01 11 42u 41d -> 48u -0.001219205986 0.000326741268
131 10 11 42u 42d -> 48u 0.000603127847 -0.000729318706
132 01 11 42u 42d -> 48u 0.000638726928 -0.000519627046
133 11 10 41u 41d -> 45d 0.000229904044 -0.001289364204
134 11 01 41u 41d -> 45d -0.001326162147 0.000402132816
135 11 10 41u 42d -> 45d 0.000299545254 -0.000047793221
136 11 01 41u 42d -> 45d -0.000081183509 0.000296015917
137 11 10 42u 41d -> 45d 0.000474555426 0.000224186734
138 11 01 42u 41d -> 45d 0.000173078936 0.000431367615
139 11 10 42u 42d -> 45d 0.000187663270 -0.000053133045
140 11 01 42u 42d -> 45d -0.000082679717 0.000200376853
141 10 11 41d 42d -> 45d -0.000167089142 0.000271979939
142 01 11 41d 42d -> 45d -0.000252618190 0.000135351685
143 11 10 41u 41d -> 46d 0.000122119337 -0.001538112512
144 11 01 41u 41d -> 46d -0.001564081746 0.000313773296
145 11 10 41u 42d -> 46d -0.000395590474 0.000069291738
146 11 01 41u 42d -> 46d 0.000124237167 -0.000403809366
147 11 10 42u 41d -> 46d 0.000430873659 0.000549815210
148 11 01 42u 41d -> 46d 0.000465605049 0.000392691202
149 11 10 42u 42d -> 46d 0.000222003819 0.000037040758
150 11 01 42u 42d -> 46d 0.000027905461 0.000194379234
151 10 11 41d 42d -> 46d -0.000861015241 0.000480523634
152 01 11 41d 42d -> 46d -0.000376688360 0.000796500757
153 11 10 41u 41d -> 47d -0.000179147172 -0.000276202556
154 11 01 41u 41d -> 47d -0.000257441958 -0.000135871335
155 11 10 41u 42d -> 47d 0.000430238637 0.000305382832
156 11 01 41u 42d -> 47d 0.000253962332 0.000383120115
157 11 10 42u 41d -> 47d 0.000345091925 -0.000013464384
158 11 01 42u 41d -> 47d -0.000052637350 0.000331146408
159 11 10 42u 42d -> 47d -0.000201973835 -0.000063415766
160 11 01 42u 42d -> 47d -0.000044298847 -0.000185375452
161 10 11 41d 42d -> 47d 0.000092223807 -0.000318847158
162 01 11 41d 42d -> 47d 0.000307660625 -0.000051973672
163 11 10 41u 41d -> 48d -0.000158924466 -0.000640459333
164 11 01 41u 41d -> 48d -0.000629862102 -0.000080613646
165 11 10 41u 42d -> 48d 0.000494328959 0.001276881658
166 11 01 41u 42d -> 48d 0.001219205986 0.000326741268
167 11 10 42u 41d -> 48d 0.000175078636 0.000571381022
168 11 01 42u 41d -> 48d 0.000536430050 0.000112099232
169 11 10 42u 42d -> 48d -0.000603127847 -0.000729318706
170 11 01 42u 42d -> 48d -0.000638726928 -0.000519627046