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https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
fixed tests
This commit is contained in:
parent
ce325c71e9
commit
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10
etc/local.rc
10
etc/local.rc
@ -3,12 +3,18 @@
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# Maximum allowed memory per node
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# export QP_MAXMEM=64
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# Target number of threads for Davidson's algorithm
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# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
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# export QP_NTHREADS_DAVIDSON=32
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# Target number of threads for the computation of the PT2
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# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
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# export QP_NTHREADS_PT2=32
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# Number of threads for MKL
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# exort MKL_NUM_THREADS=16
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# Number of threads for OpenMP
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# exort OMP_NUM_THREADS=16
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# Name of the network interface to be chosen
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# export QP_NIC=ib0
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@ -45,7 +45,11 @@ function qp()
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shift
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[[ -n $EZFIO_FILE ]] && ezfio unset_file
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NAME=$(qp_create_ezfio_from_xyz $@)
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ezfio set_file $NAME
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if [[ -d $NAME ]] ; then
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ezfio set_file $NAME
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else
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echo $NAME | more
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fi
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;;
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"set_mo_class")
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@ -129,6 +129,8 @@ BEGIN_TEMPLATE
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enddo
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N_det_$alpha_unique = j
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call write_int(6,N_det_$alpha_unique,'Number of unique $alpha determinants')
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deallocate (iorder, bit_tmp, duplicate)
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END_PROVIDER
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@ -1002,14 +1004,15 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
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integer, intent(out) :: singles(size_buffer)
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integer, intent(out) :: n_singles
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integer :: i
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integer(bit_kind) :: v
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integer :: degree
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include 'utils/constants.include.F'
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n_singles = 1
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do i=1,size_buffer
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degree = popcnt(xor( spindet, buffer(i) ))
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singles(n_singles) = idx(i)
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if (degree == 2) then
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singles(n_singles) = idx(i)
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n_singles = n_singles+1
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endif
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enddo
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@ -12,7 +12,7 @@ function run() {
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ezfio set davidson threshold_davidson 1.e-10
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ezfio set davidson n_states_diag 8
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qp_run fci $1
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energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $2 $thresh
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}
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@ -30,38 +30,38 @@ function run() {
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}
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@test "HCO" { # 12.2868s
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run hco.ezfio -113.311549734862 1.444e-05
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run hco.ezfio -113.297580169167 1.444e-05
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}
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@test "H2O2" { # 12.9214s
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qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
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run h2o2.ezfio -151.024844964871 0.00011948
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run h2o2.ezfio -151.004593814816 0.00011948
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}
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@test "HBO" { # 13.3144s
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run hbo.ezfio -100.221374036381 1.36e-05
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run hbo.ezfio -100.213113590746 1.36e-05
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}
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@test "H2O" { # 11.3727s
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run h2o.ezfio -76.2412334158826 1.988e-05
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run h2o.ezfio -76.2358876720796 1.988e-05
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}
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@test "ClO" { # 13.3755s
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run clo.ezfio -534.572693465448 0.00019344
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run clo.ezfio -534.545851735243 0.00019344
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}
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@test "SO" { # 13.4952s
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run so.ezfio -26.0465405831268 0.00014494
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run so.ezfio -26.0118045926651 0.00014494
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}
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@test "H2S" { # 13.6745s
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[[ -n $TRAVIS ]] && skip
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run h2s.ezfio -398.865096897874 8.46e-06
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run h2s.ezfio -398.859198067009 8.46e-06
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}
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@test "OH" { # 13.865s
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[[ -n $TRAVIS ]] && skip
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run oh.ezfio -75.6188293682445 1.744e-05
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run oh.ezfio -75.6120973654659 1.744e-05
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}
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@test "SiH2_3B1" { # 13.938ss
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@ -71,23 +71,23 @@ function run() {
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@test "H3COH" { # 14.7299s
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[[ -n $TRAVIS ]] && skip
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run h3coh.ezfio -115.223624478701 0.00018132
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run h3coh.ezfio -115.200348295051 0.00018132
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}
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@test "SiH3" { # 15.99s
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[[ -n $TRAVIS ]] && skip
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run sih3.ezfio -5.57759237300615 1.116e-05
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run sih3.ezfio -5.57259338826877 1.116e-05
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}
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@test "CH4" { # 16.1612s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
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run ch4.ezfio -40.2418916955354 3.02e-06
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run ch4.ezfio -40.2410273920655 3.02e-06
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}
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@test "ClF" { # 16.8864s
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[[ -n $TRAVIS ]] && skip
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run clf.ezfio -559.19410640102 0.00021062
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run clf.ezfio -559.1716279723390.00021062
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}
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@test "SO2" { # 17.5645s
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@ -99,42 +99,42 @@ function run() {
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@test "C2H2" { # 17.6827s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
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run c2h2.ezfio -12.3844530031717 9.402e-05
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run c2h2.ezfio -12.3681909988587 9.402e-05
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}
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@test "N2" { # 18.0198s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
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run n2.ezfio -109.312048711981 0.00010052
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run n2.ezfio -109.291407960731 0.00010052
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}
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@test "N2H4" { # 18.5006s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
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run n2h4.ezfio -111.382145310854 0.00010255
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run n2h4.ezfio -111.367266319251 0.00010255
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}
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@test "CO2" { # 21.1748s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
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run co2.ezfio -188.002445507874 0.00028902
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run co2.ezfio -187.968251806361 0.00028902
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}
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@test "F2" { # 21.331s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
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run f2.ezfio -199.084484583825 0.00014534
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run f2.ezfio -199.068698950474 0.00014534
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}
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@test "[Cu(NH3)4]2+" { # 25.0417s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
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run cu_nh3_4_2plus.ezfio -1862.98649500346 5.e-07
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run cu_nh3_4_2plus.ezfio -1862.98632761077 5.e-07
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}
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@test "HCN" { # 20.3273s
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[[ -n $TRAVIS ]] && skip
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qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
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run hcn.ezfio -93.0959693071658 0.00016522
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run hcn.ezfio -93.0774580352237 0.00016522
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}
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