mirror of https://github.com/QMCPACK/qmcpack.git
1250 lines
52 KiB
Plaintext
1250 lines
52 KiB
Plaintext
Date: 29/05/2019 18:51:25
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===============
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Quantum Package
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===============
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Git Commit: Dev lcpq
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Git Date : Tue May 28 13:51:38 2019 +0200
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Git SHA1 : bdc56d4ee363403e7ddbfc332e2c995374410b6c
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EZFIO Dir : LiH.ezfio
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Task server running : tcp://127.0.1.1:41379
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028088 GB ] [ VIRT MEM : 0.243237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004277 s ] [ CPU TIME: 0.021620 s ] <<<<< ..
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* mo_num 85
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028759 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049572 s ] [ CPU TIME: 0.065214 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028759 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049779 s ] [ CPU TIME: 0.065734 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028759 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060453 s ] [ CPU TIME: 0.085613 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028759 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060661 s ] [ CPU TIME: 0.086423 s ] <<<<< ..
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AO map initialized : 15487395
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.028759 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061840 s ] [ CPU TIME: 0.091068 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029144 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062249 s ] [ CPU TIME: 0.092681 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029144 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068412 s ] [ CPU TIME: 0.106800 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029144 GB ] [ VIRT MEM : 0.708134 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072433 s ] [ CPU TIME: 0.115047 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029144 GB ] [ VIRT MEM : 0.712040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080424 s ] [ CPU TIME: 0.128137 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.029144 GB ] [ VIRT MEM : 0.712040 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080632 s ] [ CPU TIME: 0.128730 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.030285 GB ] [ VIRT MEM : 0.844994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149436 s ] [ CPU TIME: 0.203112 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.030285 GB ] [ VIRT MEM : 0.844994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149713 s ] [ CPU TIME: 0.203512 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.030285 GB ] [ VIRT MEM : 0.844994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149941 s ] [ CPU TIME: 0.203909 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.030285 GB ] [ VIRT MEM : 0.844994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150238 s ] [ CPU TIME: 0.204276 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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Li 3.000000 0.000000 0.000000 0.000000
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H 1.000000 0.000000 0.000000 1.594900
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 44.4844093322754 MB
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Number of AO integrals : 3569781
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cpu time : 40.3414280000000 s
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wall time : 21.4755299091339 s ( x 1.87848347261699 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.071808 GB ] [ VIRT MEM : 0.955387 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.581813 s ] [ CPU TIME: 40.513722 s ] <<<<< ..
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MO map initialized: 6681340
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i
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|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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+++++++-------------------------------------------|
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j
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|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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+++++++-------------------------------------------|
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k
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|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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+++++++-------------------------------------------|
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l
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|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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+++++++-------------------------------------------|
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Providing the molecular integrals
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Buffers : 31.32202 MB / core
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6.666667 % in 6.24720406532288 s 15.6540107727051 MB
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7.619048 % in 7.25593996047974 s 75.7556152343750 MB
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8.571428 % in 8.34618091583252 s 87.4983215332031 MB
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9.523809 % in 9.38757205009460 s 90.8076477050781 MB
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11.42857 % in 11.1971449851990 s 91.7569732666016 MB
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53.33333 % in 12.5360598564148 s 91.8982696533203 MB
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54.28571 % in 13.8194918632507 s 92.0050430297852 MB
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55.23809 % in 15.0207629203796 s 92.0683860778809 MB
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80.00000 % in 17.2032539844513 s 92.9037475585938 MB
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97.14286 % in 19.1860480308533 s 92.9999732971191 MB
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Molecular integrals provided:
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Size of MO map 92.9056549072266 MB
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Number of MO integrals: 4858320
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cpu time : 52.2394660000000 s
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wall time : 20.1587009429932 s ( x 2.59141033679343 )
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Molecular integrals provided
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.384743 GB ] [ VIRT MEM : 1.274529 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.749510 s ] [ CPU TIME: 92.786801 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.384743 GB ] [ VIRT MEM : 1.274529 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.749681 s ] [ CPU TIME: 92.787143 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.384743 GB ] [ VIRT MEM : 1.274529 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.749930 s ] [ CPU TIME: 92.787640 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.384743 GB ] [ VIRT MEM : 1.274529 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.750063 s ] [ CPU TIME: 92.787931 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387794 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.784422 s ] [ CPU TIME: 92.871144 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387840 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.804694 s ] [ CPU TIME: 92.917629 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387840 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.804895 s ] [ CPU TIME: 92.918158 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387840 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.805029 s ] [ CPU TIME: 92.918508 s ] <<<<< ..
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* Nuclear repulsion energy 0.9953801192586460
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387840 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.808402 s ] [ CPU TIME: 92.925584 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.387840 GB ] [ VIRT MEM : 1.277515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 41.808547 s ] [ CPU TIME: 92.926114 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.878338 GB ] [ VIRT MEM : 3.161678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 44.953697 s ] [ CPU TIME: 101.277049 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.878338 GB ] [ VIRT MEM : 3.161678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 44.964595 s ] [ CPU TIME: 101.289394 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.124498 s ] [ CPU TIME: 101.744021 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.124651 s ] [ CPU TIME: 101.744139 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.172492 s ] [ CPU TIME: 101.848565 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.176412 s ] [ CPU TIME: 101.859213 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.236702 s ] [ CPU TIME: 102.014710 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.237153 s ] [ CPU TIME: 102.016632 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.237590 s ] [ CPU TIME: 102.018356 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.238022 s ] [ CPU TIME: 102.019783 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.238456 s ] [ CPU TIME: 102.021235 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.238821 s ] [ CPU TIME: 102.022445 s ] <<<<< ..
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Read n_states_diag
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* N_generators_bitmask 1
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.. >>>>> [ IO READ: used_weight ] <<<<< ..
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.. >>>>> [ RES MEM : 0.880421 GB ] [ VIRT MEM : 3.235836 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.244455 s ] [ CPU TIME: 102.036023 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.238823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.247193 s ] [ CPU TIME: 102.045452 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.238823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.247706 s ] [ CPU TIME: 102.046339 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.241810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.260528 s ] [ CPU TIME: 102.073472 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.241810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.260990 s ] [ CPU TIME: 102.075459 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.241810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.261520 s ] [ CPU TIME: 102.077323 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.884441 GB ] [ VIRT MEM : 3.241810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.268583 s ] [ CPU TIME: 102.101026 s ] <<<<< ..
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* Energy of state 1 -7.987052400938442
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.885105 GB ] [ VIRT MEM : 3.246376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.417704 s ] [ CPU TIME: 102.456800 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.885105 GB ] [ VIRT MEM : 3.246376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.424495 s ] [ CPU TIME: 102.475052 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 0.885105 GB ] [ VIRT MEM : 3.246376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.424912 s ] [ CPU TIME: 102.477670 s ] <<<<< ..
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* Number of selectors 1
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* Number of comb teeth 1
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* Number of core MOs 0
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* Number of inactive MOs 0
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* Number of active MOs 85
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* Number of virtual MOs 0
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* Number of deleted MOs 0
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -7.987052400938442
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* Estimated memory/thread (Gb) 0.1490116119384766E-06
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 0.889690 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.919025 s ] [ CPU TIME: 103.180468 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 45.961328 s ] [ CPU TIME: 103.270174 s ] <<<<< ..
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* Number of generators 1
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Saved determinants 5
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* Number of unique beta determinants 5
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* Number of unique alpha determinants 5
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.034118 s ] [ CPU TIME: 103.413404 s ] <<<<< ..
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* Number of selectors 1
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* Correlation ratio -0.1720057120942798E-02
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Summary at N_det = 5
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -7.98705240
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# PT2 -0.07244349 0.00000000
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#
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# E+PT2 -8.05949589 0.00000000
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# E+rPT2 -8.05632049 0.00000000
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# ============ =============================
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N_det = 5
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N_states = 1
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N_sop = 5
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* State 1
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< S^2 > = 0.000000000000000E+000
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E = -7.98705240093844
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Variance = 0.242091421698510
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PT norm = 0.214107906905314
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PT2 = -7.244348667161632E-002
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rPT2 = -6.926808553201008E-002
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E+PT2 = -8.05949588761006 +/- 0.000000000000000E+000
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E+rPT2 = -8.05632048647045 +/- 0.000000000000000E+000
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-----
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.081845 s ] [ CPU TIME: 103.507588 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.083515 s ] [ CPU TIME: 103.512575 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.084408 s ] [ CPU TIME: 103.515313 s ] <<<<< ..
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* Saved determinants 5
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 46.172386 s ] [ CPU TIME: 103.670810 s ] <<<<< ..
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* Energy of state 1 -8.025228790351715
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 5
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 5
|
|
* Number of unique alpha determinants 5
|
|
|
|
.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.241903 s ] [ CPU TIME: 103.822800 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 0.889729 GB ] [ VIRT MEM : 3.260914 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.242303 s ] [ CPU TIME: 103.824335 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.025228790351715
|
|
* Estimated memory/thread (Gb) 0.7450580596923828E-06
|
|
|
|
.. >>>>> [ RES MEM : 0.893368 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.339582 s ] [ CPU TIME: 104.016794 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 11
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
|
|
.. >>>>> [ RES MEM : 0.893368 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.365621 s ] [ CPU TIME: 104.077392 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Correlation ratio 0.6507378838918880
|
|
|
|
Summary at N_det = 11
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.02522879
|
|
# PT2 -0.02042316 0.00000000
|
|
#
|
|
# E+PT2 -8.04565195 0.00000000
|
|
# E+rPT2 -8.04550326 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 11
|
|
N_states = 1
|
|
N_sop = 10
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -8.02522879035171
|
|
Variance = 9.167937854152237E-002
|
|
PT norm = 8.563781898868608E-002
|
|
PT2 = -2.042315520297677E-002
|
|
rPT2 = -2.027446559647054E-002
|
|
E+PT2 = -8.04565194555468 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04550325594818 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0693 -8.04102689
|
|
=========== ===================
|
|
|
|
* Saved determinants 11
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.893368 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.457942 s ] [ CPU TIME: 104.282080 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.035320311493496
|
|
* S^2 of state 1 0.9051870738620011E-32
|
|
* Saved determinants 11
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
|
|
.. >>>>> [ RES MEM : 0.893368 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.484388 s ] [ CPU TIME: 104.352148 s ] <<<<< ..
|
|
|
|
* Number of generators 11
|
|
|
|
.. >>>>> [ RES MEM : 0.893368 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.484731 s ] [ CPU TIME: 104.353442 s ] <<<<< ..
|
|
|
|
* Number of selectors 11
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.035320311493496
|
|
* Estimated memory/thread (Gb) 0.1639127731323242E-05
|
|
|
|
.. >>>>> [ RES MEM : 0.893421 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.725281 s ] [ CPU TIME: 104.848467 s ] <<<<< ..
|
|
|
|
* Number of generators 11
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 22
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
|
|
.. >>>>> [ RES MEM : 0.893421 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.784948 s ] [ CPU TIME: 105.010103 s ] <<<<< ..
|
|
|
|
* Number of selectors 11
|
|
* Correlation ratio 0.8416505612915940
|
|
|
|
Summary at N_det = 22
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.03532031
|
|
# PT2 -0.00905780 0.00000000
|
|
#
|
|
# E+PT2 -8.04437811 0.00000000
|
|
# E+rPT2 -8.04430088 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 22
|
|
N_states = 1
|
|
N_sop = 20
|
|
|
|
* State 1
|
|
< S^2 > = 9.051870738620009E-033
|
|
E = -8.03532031149350
|
|
Variance = 0.163719133382237
|
|
PT norm = 9.273184696455405E-002
|
|
PT2 = -9.057795880289154E-003
|
|
rPT2 = -8.980570201946883E-003
|
|
E+PT2 = -8.04437810737379 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04430088169545 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0203 -8.04334479
|
|
-0.0693 -8.04194983
|
|
=========== ===================
|
|
|
|
* Saved determinants 22
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.893421 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.888409 s ] [ CPU TIME: 105.278087 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.037900135964785
|
|
* S^2 of state 1 0.9109648636951638E-31
|
|
* Saved determinants 22
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
|
|
.. >>>>> [ RES MEM : 0.893421 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.929809 s ] [ CPU TIME: 105.384072 s ] <<<<< ..
|
|
|
|
* Number of generators 22
|
|
|
|
.. >>>>> [ RES MEM : 0.893421 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.930021 s ] [ CPU TIME: 105.384713 s ] <<<<< ..
|
|
|
|
* Number of selectors 22
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.037900135964785
|
|
* Estimated memory/thread (Gb) 0.3278255462646484E-05
|
|
|
|
.. >>>>> [ RES MEM : 0.894230 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.335882 s ] [ CPU TIME: 106.171031 s ] <<<<< ..
|
|
|
|
* Number of generators 22
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 45
|
|
* Number of unique beta determinants 30
|
|
* Number of unique alpha determinants 30
|
|
|
|
.. >>>>> [ RES MEM : 0.894230 GB ] [ VIRT MEM : 3.263149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.492649 s ] [ CPU TIME: 106.565352 s ] <<<<< ..
|
|
|
|
* Number of selectors 22
|
|
* Correlation ratio 0.9071799035472323
|
|
|
|
Summary at N_det = 45
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.03790014
|
|
# PT2 -0.00518987 0.00000000
|
|
#
|
|
# E+PT2 -8.04309001 0.00000000
|
|
# E+rPT2 -8.04307849 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 45
|
|
N_states = 1
|
|
N_sop = 30
|
|
|
|
* State 1
|
|
< S^2 > = 9.109648636951626E-032
|
|
E = -8.03790013596481
|
|
Variance = 5.516385131365827E-002
|
|
PT norm = 4.716708755742216E-002
|
|
PT2 = -5.189869708835004E-003
|
|
rPT2 = -5.178349258406195E-003
|
|
E+PT2 = -8.04309000567364 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04307848522321 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0090 -8.04141367
|
|
-0.0203 -8.04259281
|
|
-0.0693 -8.04197847
|
|
=========== ===================
|
|
|
|
* Saved determinants 45
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.894230 GB ] [ VIRT MEM : 3.278927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.624479 s ] [ CPU TIME: 106.897611 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.039563744232588
|
|
* S^2 of state 1 0.1109796362891017E-19
|
|
* Saved determinants 45
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 30
|
|
* Number of unique alpha determinants 30
|
|
|
|
.. >>>>> [ RES MEM : 0.894230 GB ] [ VIRT MEM : 3.278927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.717201 s ] [ CPU TIME: 107.143852 s ] <<<<< ..
|
|
|
|
* Number of generators 45
|
|
|
|
.. >>>>> [ RES MEM : 0.894230 GB ] [ VIRT MEM : 3.278927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.717356 s ] [ CPU TIME: 107.144728 s ] <<<<< ..
|
|
|
|
* Number of selectors 45
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.039563744232588
|
|
* Estimated memory/thread (Gb) 0.6705522537231445E-05
|
|
|
|
.. >>>>> [ RES MEM : 0.894241 GB ] [ VIRT MEM : 3.279076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.016385 s ] [ CPU TIME: 107.675632 s ] <<<<< ..
|
|
|
|
* Number of generators 45
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 92
|
|
* Number of unique beta determinants 50
|
|
* Number of unique alpha determinants 50
|
|
|
|
.. >>>>> [ RES MEM : 0.894241 GB ] [ VIRT MEM : 3.279076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.124734 s ] [ CPU TIME: 107.951094 s ] <<<<< ..
|
|
|
|
* Number of selectors 45
|
|
* Correlation ratio 0.9349963658261865
|
|
|
|
Summary at N_det = 92
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.03956374
|
|
# PT2 -0.00364209 0.00000000
|
|
#
|
|
# E+PT2 -8.04320584 0.00000000
|
|
# E+rPT2 -8.04320296 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 92
|
|
N_states = 1
|
|
N_sop = 54
|
|
|
|
* State 1
|
|
< S^2 > = 1.131271014945861E-020
|
|
E = -8.03956374423258
|
|
Variance = 2.210245735825485E-002
|
|
PT norm = 2.811804489286736E-002
|
|
PT2 = -3.642091326426677E-003
|
|
rPT2 = -3.639214074805457E-003
|
|
E+PT2 = -8.04320583555901 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04320295830739 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0052 -8.04349727
|
|
-0.0090 -8.04217747
|
|
-0.0203 -8.04263384
|
|
-0.0693 -8.04213434
|
|
=========== ===================
|
|
|
|
* Saved determinants 92
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.895119 GB ] [ VIRT MEM : 3.306797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.276563 s ] [ CPU TIME: 108.322832 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.040701404354481
|
|
* S^2 of state 1 0.1718417161428360E-19
|
|
* Saved determinants 92
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 50
|
|
* Number of unique alpha determinants 50
|
|
|
|
.. >>>>> [ RES MEM : 0.895119 GB ] [ VIRT MEM : 3.306797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.380569 s ] [ CPU TIME: 108.581570 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
|
|
.. >>>>> [ RES MEM : 0.895119 GB ] [ VIRT MEM : 3.306797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.380851 s ] [ CPU TIME: 108.582597 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.040701404354481
|
|
* Estimated memory/thread (Gb) 0.1370906829833984E-04
|
|
|
|
.. >>>>> [ RES MEM : 0.895126 GB ] [ VIRT MEM : 3.306797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.813693 s ] [ CPU TIME: 109.233607 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 185
|
|
* Number of unique beta determinants 81
|
|
* Number of unique alpha determinants 81
|
|
|
|
.. >>>>> [ RES MEM : 0.895126 GB ] [ VIRT MEM : 3.306797 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.960775 s ] [ CPU TIME: 109.577562 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Correlation ratio 0.9579991486657342
|
|
|
|
Summary at N_det = 185
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.04070140
|
|
# PT2 -0.00234664 0.00000000
|
|
#
|
|
# E+PT2 -8.04304804 0.00000000
|
|
# E+rPT2 -8.04304686 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 185
|
|
N_states = 1
|
|
N_sop = 102
|
|
|
|
* State 1
|
|
< S^2 > = -3.766597138957635E-021
|
|
E = -8.04070140435448
|
|
Variance = 1.350161015044755E-002
|
|
PT norm = 2.248115269328421E-002
|
|
PT2 = -2.346640087427632E-003
|
|
rPT2 = -2.345454689405642E-003
|
|
E+PT2 = -8.04304804444191 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04304685904389 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0036 -8.04276387
|
|
-0.0052 -8.04307861
|
|
-0.0090 -8.04244501
|
|
-0.0203 -8.04266372
|
|
-0.0693 -8.04224556
|
|
=========== ===================
|
|
|
|
* Saved determinants 185
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.896481 GB ] [ VIRT MEM : 3.327442 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49.520810 s ] [ CPU TIME: 110.857896 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.041545571991088
|
|
* S^2 of state 1 0.5497666859508890E-20
|
|
* Saved determinants 185
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 81
|
|
* Number of unique alpha determinants 81
|
|
|
|
.. >>>>> [ RES MEM : 0.896481 GB ] [ VIRT MEM : 3.327442 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49.550656 s ] [ CPU TIME: 110.935987 s ] <<<<< ..
|
|
|
|
* Number of generators 185
|
|
|
|
.. >>>>> [ RES MEM : 0.896481 GB ] [ VIRT MEM : 3.327442 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49.551186 s ] [ CPU TIME: 110.938236 s ] <<<<< ..
|
|
|
|
* Number of selectors 185
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.041545571991088
|
|
* Estimated memory/thread (Gb) 0.2756714820861816E-04
|
|
|
|
.. >>>>> [ RES MEM : 0.896484 GB ] [ VIRT MEM : 3.327442 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50.373728 s ] [ CPU TIME: 111.954804 s ] <<<<< ..
|
|
|
|
* Number of generators 185
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 371
|
|
* Number of unique beta determinants 125
|
|
* Number of unique alpha determinants 125
|
|
|
|
.. >>>>> [ RES MEM : 0.896484 GB ] [ VIRT MEM : 3.327442 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50.434316 s ] [ CPU TIME: 112.097989 s ] <<<<< ..
|
|
|
|
* Number of selectors 185
|
|
* Correlation ratio 0.9777979586392902
|
|
|
|
Summary at N_det = 371
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.04154557
|
|
# PT2 -0.00123451 0.00000000
|
|
#
|
|
# E+PT2 -8.04278008 0.00000000
|
|
# E+rPT2 -8.04277975 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 371
|
|
N_states = 1
|
|
N_sop = 185
|
|
|
|
* State 1
|
|
< S^2 > = 1.400149735751792E-020
|
|
E = -8.04154557199112
|
|
Variance = 7.187205297981493E-003
|
|
PT norm = 1.627410536397800E-002
|
|
PT2 = -1.234506422324921E-003
|
|
rPT2 = -1.234179554182963E-003
|
|
E+PT2 = -8.04278007841344 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04277975154530 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0023 -8.04248310
|
|
-0.0036 -8.04259004
|
|
-0.0052 -8.04279505
|
|
-0.0090 -8.04250019
|
|
-0.0203 -8.04264371
|
|
-0.0693 -8.04230510
|
|
=========== ===================
|
|
|
|
* Saved determinants 371
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.909225 GB ] [ VIRT MEM : 3.337624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50.901441 s ] [ CPU TIME: 113.167999 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.042016699496514
|
|
* S^2 of state 1 0.2654875028396749E-20
|
|
* Saved determinants 371
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 125
|
|
* Number of unique alpha determinants 125
|
|
|
|
.. >>>>> [ RES MEM : 0.909225 GB ] [ VIRT MEM : 3.337624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51.055026 s ] [ CPU TIME: 113.541513 s ] <<<<< ..
|
|
|
|
* Number of generators 371
|
|
|
|
.. >>>>> [ RES MEM : 0.909225 GB ] [ VIRT MEM : 3.337624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51.055489 s ] [ CPU TIME: 113.541648 s ] <<<<< ..
|
|
|
|
* Number of selectors 371
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.042016699496514
|
|
* Estimated memory/thread (Gb) 0.5528330802917480E-04
|
|
|
|
.. >>>>> [ RES MEM : 0.909225 GB ] [ VIRT MEM : 3.337624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52.073758 s ] [ CPU TIME: 115.172465 s ] <<<<< ..
|
|
|
|
* Number of generators 371
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 743
|
|
* Number of unique beta determinants 185
|
|
* Number of unique alpha determinants 185
|
|
|
|
.. >>>>> [ RES MEM : 0.909225 GB ] [ VIRT MEM : 3.337624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52.123220 s ] [ CPU TIME: 115.296286 s ] <<<<< ..
|
|
|
|
* Number of selectors 371
|
|
* Correlation ratio 0.9882921072174007
|
|
|
|
Summary at N_det = 743
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.04201670
|
|
# PT2 -0.00064967 0.00000000
|
|
#
|
|
# E+PT2 -8.04266637 0.00000000
|
|
# E+rPT2 -8.04266628 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 743
|
|
N_states = 1
|
|
N_sop = 332
|
|
|
|
* State 1
|
|
< S^2 > = -1.002134240514033E-020
|
|
E = -8.04201669949654
|
|
Variance = 4.013145622364484E-003
|
|
PT norm = 1.152946933086751E-002
|
|
PT2 = -6.496659541445626E-004
|
|
rPT2 = -6.495796063959390E-004
|
|
E+PT2 = -8.04266636545069 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04266627910294 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0012 -8.04254019
|
|
-0.0023 -8.04251164
|
|
-0.0036 -8.04256233
|
|
-0.0052 -8.04269219
|
|
-0.0090 -8.04251919
|
|
-0.0203 -8.04262521
|
|
-0.0693 -8.04234544
|
|
=========== ===================
|
|
|
|
* Saved determinants 743
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.962574 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.452372 s ] [ CPU TIME: 118.424413 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.042306648689738
|
|
* S^2 of state 1 0.1662721027981453E-19
|
|
* Saved determinants 743
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 185
|
|
* Number of unique alpha determinants 185
|
|
|
|
.. >>>>> [ RES MEM : 0.962574 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.724457 s ] [ CPU TIME: 119.105856 s ] <<<<< ..
|
|
|
|
* Number of generators 740
|
|
|
|
.. >>>>> [ RES MEM : 0.962574 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.728254 s ] [ CPU TIME: 119.121252 s ] <<<<< ..
|
|
|
|
* Number of selectors 740
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.042306648689738
|
|
* Estimated memory/thread (Gb) 0.1107156276702881E-03
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.225500 s ] [ CPU TIME: 121.850432 s ] <<<<< ..
|
|
|
|
* Number of generators 740
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 1487
|
|
* Number of unique beta determinants 265
|
|
* Number of unique alpha determinants 265
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.293168 s ] [ CPU TIME: 121.966935 s ] <<<<< ..
|
|
|
|
* Number of selectors 740
|
|
* Correlation ratio 0.9939160272018335
|
|
|
|
Summary at N_det = 1487
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.04230665
|
|
# PT2 -0.00033746 0.00000000
|
|
#
|
|
# E+PT2 -8.04264411 0.00000000
|
|
# E+rPT2 -8.04263381 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 1487
|
|
N_states = 1
|
|
N_sop = 590
|
|
|
|
* State 1
|
|
< S^2 > = -1.984138247782525E-020
|
|
E = -8.04230664868970
|
|
Variance = 0.905458745159890
|
|
PT norm = 0.177401921474609
|
|
PT2 = -3.374616443077572E-004
|
|
rPT2 = -3.271652812195617E-004
|
|
E+PT2 = -8.04264411033401 +/- 0.000000000000000E+000
|
|
E+rPT2 = -8.04263381397092 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0006 -8.04260087
|
|
-0.0012 -8.04257175
|
|
-0.0023 -8.04254247
|
|
-0.0036 -8.04256791
|
|
-0.0052 -8.04265523
|
|
-0.0090 -8.04253614
|
|
-0.0203 -8.04261693
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 265
|
|
* Number of unique beta determinants 265
|
|
* Saved determinants 1487
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.583511 s ] [ CPU TIME: 122.682063 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.592789 s ] [ CPU TIME: 122.706149 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.593253 s ] [ CPU TIME: 122.707912 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.962826 GB ] [ VIRT MEM : 3.390888 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.593614 s ] [ CPU TIME: 122.709198 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1487
|
|
* Number of threads for diagonalization 8
|
|
* Memory(Gb) 0.2181880176067352E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -8.0423070697 0.000000 0.378E-04
|
|
2 -8.0424783673 0.000000 0.776E-05
|
|
3 -8.0424971115 0.000000 0.241E-05
|
|
4 -8.0425019540 0.000000 0.141E-05
|
|
5 -8.0425034691 0.000000 0.747E-06
|
|
6 -8.0425039974 0.000000 0.321E-06
|
|
7 -8.0425042725 0.000000 0.701E-07
|
|
8 -8.0425043884 0.000000 0.117E-07
|
|
9 -8.0425044305 0.000000 0.374E-08
|
|
10 -8.0425044415 0.000000 0.935E-09
|
|
11 -8.0425044444 0.000000 0.187E-09
|
|
12 -8.0425044450 0.000000 0.381E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.701430 s ] [ CPU TIME: 128.112208 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.701787 s ] [ CPU TIME: 128.113401 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -8.042504445041368
|
|
* S^2 of state 1 0.4600144109802607E-10
|
|
* Saved determinants 1487
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.809889 s ] [ CPU TIME: 128.375122 s ] <<<<< ..
|
|
|
|
* Number of generators 1474
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.810294 s ] [ CPU TIME: 128.376796 s ] <<<<< ..
|
|
|
|
* Number of selectors 1474
|
|
* Number of comb teeth 2
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -8.042504445041368
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.835117 s ] [ CPU TIME: 128.442946 s ] <<<<< ..
|
|
|
|
* Number of generators 1474
|
|
|
|
.. >>>>> [ RES MEM : 0.962971 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.835513 s ] [ CPU TIME: 128.444244 s ] <<<<< ..
|
|
|
|
* Number of selectors 1474
|
|
* Number of comb teeth 2
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1474
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 8
|
|
* Memory (Gb) 0.2247482463717461E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
121 -8.0426670707 0.458E-06 0.0011051696 0.0000294341 1.0670
|
|
480 -8.0426675251 0.271E-06 0.0011097001 0.0000294789 2.0670
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.963478 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 60.237917 s ] [ CPU TIME: 133.297454 s ] <<<<< ..
|
|
|
|
* Number of generators 1474
|
|
|
|
.. >>>>> [ RES MEM : 0.963478 GB ] [ VIRT MEM : 3.391525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 60.238105 s ] [ CPU TIME: 133.297646 s ] <<<<< ..
|
|
|
|
* Number of selectors 1474
|
|
* Number of comb teeth 2
|
|
* pt2_n_tasks_max 1
|
|
|
|
Summary at N_det = 1487
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -8.04250445
|
|
# PT2 -0.00016306 0.00000027
|
|
#
|
|
# E+PT2 -8.04266750 0.00000027
|
|
# E+rPT2 -8.04266750 0.00000027
|
|
# ============ =============================
|
|
|
|
N_det = 1487
|
|
N_states = 1
|
|
N_sop = 590
|
|
|
|
* State 1
|
|
< S^2 > = 4.600144109802607E-011
|
|
E = -8.04250444504137
|
|
Variance = 1.109422881680251E-003
|
|
PT norm = 5.429267471221307E-003
|
|
PT2 = -1.630560606342487E-004
|
|
rPT2 = -1.630512543813464E-004
|
|
E+PT2 = -8.04266750110200 +/- 2.672314976640026E-007
|
|
E+rPT2 = -8.04266749629575 +/- 2.672236207279585E-007
|
|
|
|
-----
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0003 -8.04270096
|
|
-0.0006 -8.04265137
|
|
-0.0012 -8.04261522
|
|
-0.0023 -8.04258204
|
|
-0.0036 -8.04259262
|
|
-0.0052 -8.04265349
|
|
-0.0090 -8.04256074
|
|
=========== ===================
|
|
|
|
Wall time: 0:01:02
|
|
|