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2487 2020-11-16 08:38:49 +01:00
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benzene/cc-pvdz/benzene.localized.nofci.out
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furan/cc-pvdz/furan.localized.nofci.out
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@ -4714,3 +4714,4 @@ Iter Energy S^2 Residual
4 -229.3124872925 0.006986 0.182E-05
5 -229.3124932974 0.007000 0.225E-06
6 -229.3124945055 0.007002 0.575E-07
7 -229.3124948131 0.007002 0.143E-07

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furan/cc-pvdz/furan.restart.nofci.out Normal file
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Date: 16/11/2020 08:38:08
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : furan.restart
Task server running : tcp://172.28.0.161:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048979 s ] [ CPU TIME: 2.870700 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063092 s ] [ CPU TIME: 3.631880 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075468 s ] [ CPU TIME: 4.315198 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088167 s ] [ CPU TIME: 5.085545 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100921 s ] [ CPU TIME: 5.875460 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104470 s ] [ CPU TIME: 6.111002 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109395 s ] [ CPU TIME: 6.423975 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113438 s ] [ CPU TIME: 6.674634 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117635 s ] [ CPU TIME: 6.959733 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119095 s ] [ CPU TIME: 7.062282 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232047 s ] [ CPU TIME: 13.567707 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236134 s ] [ CPU TIME: 13.844462 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242641 s ] [ CPU TIME: 14.284929 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245723 s ] [ CPU TIME: 14.493381 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 224.187426000000 s
wall time : 3.57030582427979 s ( x 62.7922192198266 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.095703 GB ] [ VIRT MEM : 5.199638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.728478 s ] [ CPU TIME: 231.570622 s ] <<<<< ..
Buffers : 25.31765 MB / core
9.473684 % in 3.65452504158020 s 96.3866920471191 MB
Molecular integrals provided:
Size of MO map 96.2114639282227 MB
Number of MO integrals: 4957842
cpu time : 291.986361000000 s
wall time : 4.48497414588928 s ( x 65.1032428509362 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.186095 s ] [ CPU TIME: 524.040493 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.201848 s ] [ CPU TIME: 525.141101 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.702775 s ] [ CPU TIME: 537.242412 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.703362 s ] [ CPU TIME: 537.242871 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.867138 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.467817 s ] [ CPU TIME: 539.979152 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.518772 s ] [ CPU TIME: 542.291770 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.519565 s ] [ CPU TIME: 542.348031 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 11.545307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.521083 s ] [ CPU TIME: 542.448792 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.524245 s ] [ CPU TIME: 542.657964 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.525028 s ] [ CPU TIME: 542.713688 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.532308 s ] [ CPU TIME: 543.222753 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.533070 s ] [ CPU TIME: 543.276630 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.982909 s ] [ CPU TIME: 570.672197 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011059 s ] [ CPU TIME: 571.150775 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.089712 s ] [ CPU TIME: 575.663953 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.091360 s ] [ CPU TIME: 575.779047 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.118853 s ] [ CPU TIME: 577.683673 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.185953 s ] [ CPU TIME: 582.369899 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.203466 s ] [ CPU TIME: 583.597002 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.204320 s ] [ CPU TIME: 583.657175 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.218588 s ] [ CPU TIME: 584.653801 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.221031 s ] [ CPU TIME: 584.824987 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.221402 s ] [ CPU TIME: 584.851266 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.223045 s ] [ CPU TIME: 584.966481 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.916021 s ] [ CPU TIME: 602.354038 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.916705 s ] [ CPU TIME: 602.354525 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.931837 s ] [ CPU TIME: 602.355236 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.957901 s ] [ CPU TIME: 602.394934 s ] <<<<< ..
* Energy of state 1 -228.6415273394435
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.046715 s ] [ CPU TIME: 619.422856 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.047632 s ] [ CPU TIME: 619.487754 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049185 s ] [ CPU TIME: 619.597508 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 619.629005 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.050011 s ] [ CPU TIME: 619.656302 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6415273394435
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.169018 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.474780 s ] [ CPU TIME: 650.396988 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.857382 s ] [ CPU TIME: 650.778865 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.979053 s ] [ CPU TIME: 680.646518 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.337265 s ] [ CPU TIME: 695.381054 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2718772778477265E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64152734
# PT2 -0.96345581 0.00000000
# rPT2 -0.65841730 0.00000000
#
# E+PT2 -229.60498315 0.00000000
# E+rPT2 -229.29994464 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.641527339444
Variance = 2.49326829261870
PT norm = 0.680654506061799
PT2 = -0.963455813232857
rPT2 = -0.658417297147627
E+PT2 = -229.604983152676 +/- 0.000000000000000E+000
E+rPT2 = -229.299944636591 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.339850 s ] [ CPU TIME: 695.564635 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229838952
Ven = -857.907501960352
Vee = 239.572760716326
Vecp = 0.000000000000000E+000
T = 228.584984065631
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.412711 s ] [ CPU TIME: 700.707827 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.416276 s ] [ CPU TIME: 700.952576 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.419736 s ] [ CPU TIME: 701.191431 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.169910 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.287509 s ] [ CPU TIME: 747.492540 s ] <<<<< ..
* Energy of state 1 -228.6702588232758
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.718376 s ] [ CPU TIME: 764.925180 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.718763 s ] [ CPU TIME: 764.953318 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out