356 lines
16 KiB
Plaintext
356 lines
16 KiB
Plaintext
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Date: 22/01/2021 14:25:33
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.91:41279
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[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
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[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
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[0] MPI startup(): Similar variables:
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I_MPI_EXTRA_FILESYSTEM
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I_MPI_EXTRA_FILESYSTEM_FORCE
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[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031774 s ] [ CPU TIME: 0.077132 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042868 s ] [ CPU TIME: 0.077684 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076575 s ] [ CPU TIME: 1.279084 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084428 s ] [ CPU TIME: 1.671010 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084969 s ] [ CPU TIME: 1.698798 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089547 s ] [ CPU TIME: 1.927605 s ] <<<<< ..
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* mo_num 80
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115919 s ] [ CPU TIME: 3.121151 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116529 s ] [ CPU TIME: 3.157099 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125591 s ] [ CPU TIME: 3.653755 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127517 s ] [ CPU TIME: 3.767226 s ] <<<<< ..
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145882 s ] [ CPU TIME: 4.841852 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039791 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160591 s ] [ CPU TIME: 5.675116 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039833 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174549 s ] [ CPU TIME: 6.493898 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039837 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178248 s ] [ CPU TIME: 6.696369 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.039867 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.182269 s ] [ CPU TIME: 6.918021 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193048 s ] [ CPU TIME: 7.545480 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193711 s ] [ CPU TIME: 7.584554 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.041466 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.379367 s ] [ CPU TIME: 17.312833 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.041618 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.382702 s ] [ CPU TIME: 17.517575 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.041630 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.385625 s ] [ CPU TIME: 17.696677 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.041634 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.388107 s ] [ CPU TIME: 17.848495 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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C 6.000000 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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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 : 36.0937938690186 MB
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Number of AO integrals : 3172943
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cpu time : 96.2247440000000 s
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wall time : 1.68256902694702 s ( x 57.1891806273157 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.091736 GB ] [ VIRT MEM : 6.908676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.877890 s ] [ CPU TIME: 103.868641 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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17.85714 % in 3.72288298606873 s 99.4299049377441 MB
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Molecular integrals provided:
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Size of MO map 99.4398422241211 MB
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Number of MO integrals: 5250420
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cpu time : 295.557074000000 s
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wall time : 4.55846381187439 s ( x 64.8369903102226 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.722208 s ] [ CPU TIME: 419.764462 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.753619 s ] [ CPU TIME: 420.657911 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.771650 s ] [ CPU TIME: 421.808044 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.772793 s ] [ CPU TIME: 421.887606 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.776114 s ] [ CPU TIME: 422.118118 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.781674 s ] [ CPU TIME: 422.501260 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.785162 s ] [ CPU TIME: 422.744480 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 : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.786587 s ] [ CPU TIME: 422.843126 s ] <<<<< ..
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!!!!!!!! WARNING !!!!!!!!!
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Within the 1 determinants selected
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and the 4 states requested
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We did not find any state with S^2 values close to 0.000000000000000E+000
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We will then set the first N_states eigenvectors of the H matrix
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as the CI_eigenvectors
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You should consider more states and maybe ask for s2_eig to be .True. or just
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enlarge the CI space
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.787730 s ] [ CPU TIME: 422.914879 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.788001 s ] [ CPU TIME: 422.934271 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.788278 s ] [ CPU TIME: 422.953674 s ] <<<<< ..
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* Energy of state 1 -153.6427352065515
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.789440 s ] [ CPU TIME: 423.033479 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 76
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 1.108173 GB ] [ VIRT MEM : 9.763859 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.828604 s ] [ CPU TIME: 425.735170 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.108421 GB ] [ VIRT MEM : 9.768345 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.829696 s ] [ CPU TIME: 425.813013 s ] <<<<< ..
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.853433 s ] [ CPU TIME: 427.499299 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.854281 s ] [ CPU TIME: 427.560732 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.116920 GB ] [ VIRT MEM : 9.775864 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.855223 s ] [ CPU TIME: 427.619777 s ] <<<<< ..
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.778862 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.861598 s ] [ CPU TIME: 428.043029 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 661
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.871760 s ] [ CPU TIME: 428.762272 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.872044 s ] [ CPU TIME: 428.783279 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 1321
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.3829188644886017E-02
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.6427381750 0.000002 0.347E-02 -153.5622108453 0.999964 0.212E+02
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2 -153.6461904755 0.000001 0.288E-03 -153.6124669296 1.997406 0.364E-01
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3 -153.6464852816 0.000001 0.543E-04 -153.6308840394 1.999810 0.117E-02
|
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4 -153.6465750410 0.000000 0.886E-05 -153.6322801698 1.999972 0.104E-03
|
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|
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5 -153.6465868463 0.000000 0.125E-05 -153.6324419035 1.999993 0.158E-04
|
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6 -153.6465885865 0.000000 0.249E-06 -153.6324604345 1.999999 0.266E-05
|
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7 -153.6465889252 0.000000 0.320E-07 -153.6324641096 2.000000 0.937E-06
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8 -153.6465889665 0.000000 0.471E-08 -153.6324656375 2.000000 0.212E-06
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9 -153.6465889728 0.000000 0.942E-09 -153.6324659367 2.000000 0.522E-07
|
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|
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10 -153.6465889741 0.000000 0.196E-09 -153.6324660165 2.000000 0.160E-07
|
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|
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11 -153.6465889744 0.000000 0.551E-10 -153.6324660410 2.000000 0.484E-08
|
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|
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12 -153.6465889745 0.000000 0.106E-10 -153.6324660467 2.000000 0.594E-09
|
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|
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13 -153.6465889745 0.000000 0.239E-11 -153.6324660476 2.000000 0.104E-09
|
||
|
|
14 -153.6465889745 0.000000 0.746E-12 -153.6324660478 2.000000 0.293E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
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|
||
|
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|
||
|
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.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< ..
|
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|
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.. >>>>> [ WALL TIME: 7.459375 s ] [ CPU TIME: 470.479965 s ] <<<<< ..
|
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.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< ..
|
||
|
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.. >>>>> [ WALL TIME: 7.459697 s ] [ CPU TIME: 470.504646 s ] <<<<< ..
|
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|
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* Energy of state 1 -153.6465889744689
|
||
|
|
* S^2 of state 1 0.6977626726161369E-11
|
||
|
|
* Energy of state 2 -153.6324660477605
|
||
|
|
* S^2 of state 2 1.999999983669542
|
||
|
|
N_det = 1321
|
||
|
|
******************************
|
||
|
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Energies of the states:
|
||
|
|
1 -153.646588974469
|
||
|
|
2 -153.632466047761
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 1.412292670835313E-002
|
||
|
|
* Saved determinants 1321
|
||
|
|
Wall time: 0:00:10
|
||
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