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fixed tests

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This commit is contained in:
Anthony Scemama 2019-01-09 13:59:24 +01:00
parent ce325c71e9
commit 9ed92354a4
4 changed files with 37 additions and 24 deletions
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10
etc/local.rc
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@ -3,12 +3,18 @@
# Maximum allowed memory per node # Maximum allowed memory per node
# export QP_MAXMEM=64 # export QP_MAXMEM=64
# Target number of threads for Davidson's algorithm # Target number of threads for Davidson's algorithm (Hyperthreading is useful)
# export QP_NTHREADS_DAVIDSON=32 # export QP_NTHREADS_DAVIDSON=32
# Target number of threads for the computation of the PT2 # Target number of threads for the computation of the PT2 (Hyperthreading is useful)
# export QP_NTHREADS_PT2=32 # export QP_NTHREADS_PT2=32
# Number of threads for MKL
# exort MKL_NUM_THREADS=16
# Number of threads for OpenMP
# exort OMP_NUM_THREADS=16
# Name of the network interface to be chosen # Name of the network interface to be chosen
# export QP_NIC=ib0 # export QP_NIC=ib0

6
etc/qp.rc
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@ -45,7 +45,11 @@ function qp()
shift shift
[[ -n $EZFIO_FILE ]] && ezfio unset_file [[ -n $EZFIO_FILE ]] && ezfio unset_file
NAME=$(qp_create_ezfio_from_xyz $@) NAME=$(qp_create_ezfio_from_xyz $@)
ezfio set_file $NAME if [[ -d $NAME ]] ; then
ezfio set_file $NAME
else
echo $NAME | more
fi
;; ;;
"set_mo_class") "set_mo_class")

5
src/determinants/spindeterminants.irp.f
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@ -129,6 +129,8 @@ BEGIN_TEMPLATE
enddo enddo
N_det_$alpha_unique = j N_det_$alpha_unique = j
call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants')
deallocate (iorder, bit_tmp, duplicate) deallocate (iorder, bit_tmp, duplicate)
END_PROVIDER END_PROVIDER
@ -1002,14 +1004,15 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
integer, intent(out) :: singles(size_buffer) integer, intent(out) :: singles(size_buffer)
integer, intent(out) :: n_singles integer, intent(out) :: n_singles
integer :: i integer :: i
integer(bit_kind) :: v
integer :: degree integer :: degree
include 'utils/constants.include.F' include 'utils/constants.include.F'
n_singles = 1 n_singles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt(xor( spindet, buffer(i) )) degree = popcnt(xor( spindet, buffer(i) ))
singles(n_singles) = idx(i)
if (degree == 2) then if (degree == 2) then
singles(n_singles) = idx(i)
n_singles = n_singles+1 n_singles = n_singles+1
endif endif
enddo enddo

40
src/fci/40.fci.bats
View File

@ -12,7 +12,7 @@ function run() {
ezfio set davidson threshold_davidson 1.e-10 ezfio set davidson threshold_davidson 1.e-10
ezfio set davidson n_states_diag 8 ezfio set davidson n_states_diag 8
qp_run fci $1 qp_run fci $1
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $2 $thresh eq $energy1 $2 $thresh
} }
@ -30,38 +30,38 @@ function run() {
} }
@test "HCO" { # 12.2868s @test "HCO" { # 12.2868s
run hco.ezfio -113.311549734862 1.444e-05 run hco.ezfio -113.297580169167 1.444e-05
} }
@test "H2O2" { # 12.9214s @test "H2O2" { # 12.9214s
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]" qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.024844964871 0.00011948 run h2o2.ezfio -151.004593814816 0.00011948
} }
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
run hbo.ezfio -100.221374036381 1.36e-05 run hbo.ezfio -100.213113590746 1.36e-05
} }
@test "H2O" { # 11.3727s @test "H2O" { # 11.3727s
run h2o.ezfio -76.2412334158826 1.988e-05 run h2o.ezfio -76.2358876720796 1.988e-05
} }
@test "ClO" { # 13.3755s @test "ClO" { # 13.3755s
run clo.ezfio -534.572693465448 0.00019344 run clo.ezfio -534.545851735243 0.00019344
} }
@test "SO" { # 13.4952s @test "SO" { # 13.4952s
run so.ezfio -26.0465405831268 0.00014494 run so.ezfio -26.0118045926651 0.00014494
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run h2s.ezfio -398.865096897874 8.46e-06 run h2s.ezfio -398.859198067009 8.46e-06
} }
@test "OH" { # 13.865s @test "OH" { # 13.865s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run oh.ezfio -75.6188293682445 1.744e-05 run oh.ezfio -75.6120973654659 1.744e-05
} }
@test "SiH2_3B1" { # 13.938ss @test "SiH2_3B1" { # 13.938ss
@ -71,23 +71,23 @@ function run() {
@test "H3COH" { # 14.7299s @test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run h3coh.ezfio -115.223624478701 0.00018132 run h3coh.ezfio -115.200348295051 0.00018132
} }
@test "SiH3" { # 15.99s @test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.57759237300615 1.116e-05 run sih3.ezfio -5.57259338826877 1.116e-05
} }
@test "CH4" { # 16.1612s @test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]" qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2418916955354 3.02e-06 run ch4.ezfio -40.2410273920655 3.02e-06
} }
@test "ClF" { # 16.8864s @test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run clf.ezfio -559.19410640102 0.00021062 run clf.ezfio -559.1716279723390.00021062
} }
@test "SO2" { # 17.5645s @test "SO2" { # 17.5645s
@ -99,42 +99,42 @@ function run() {
@test "C2H2" { # 17.6827s @test "C2H2" { # 17.6827s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]" qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3844530031717 9.402e-05 run c2h2.ezfio -12.3681909988587 9.402e-05
} }
@test "N2" { # 18.0198s @test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]" qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.312048711981 0.00010052 run n2.ezfio -109.291407960731 0.00010052
} }
@test "N2H4" { # 18.5006s @test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]" qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.382145310854 0.00010255 run n2h4.ezfio -111.367266319251 0.00010255
} }
@test "CO2" { # 21.1748s @test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]" qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -188.002445507874 0.00028902 run co2.ezfio -187.968251806361 0.00028902
} }
@test "F2" { # 21.331s @test "F2" { # 21.331s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]" qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.084484583825 0.00014534 run f2.ezfio -199.068698950474 0.00014534
} }
@test "[Cu(NH3)4]2+" { # 25.0417s @test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]" qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98649500346 5.e-07 run cu_nh3_4_2plus.ezfio -1862.98632761077 5.e-07
} }
@test "HCN" { # 20.3273s @test "HCN" { # 20.3273s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]" qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0959693071658 0.00016522 run hcn.ezfio -93.0774580352237 0.00016522
} }