{"action":"closed","issue":{"url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/21","repository_url":"https://api.github.com/repos/SebWouters/CheMPS2","labels_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/21/labels{/name}","comments_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/21/comments","events_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/21/events","html_url":"https://github.com/SebWouters/CheMPS2/issues/21","id":134768164,"number":21,"title":"chemps2 run error","user":{"login":"lucamontana","id":9982349,"avatar_url":"https://avatars.githubusercontent.com/u/9982349?v=3","gravatar_id":"","url":"https://api.github.com/users/lucamontana","html_url":"https://github.com/lucamontana","followers_url":"https://api.github.com/users/lucamontana/followers","following_url":"https://api.github.com/users/lucamontana/following{/other_user}","gists_url":"https://api.github.com/users/lucamontana/gists{/gist_id}","starred_url":"https://api.github.com/users/lucamontana/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/lucamontana/subscriptions","organizations_url":"https://api.github.com/users/lucamontana/orgs","repos_url":"https://api.github.com/users/lucamontana/repos","events_url":"https://api.github.com/users/lucamontana/events{/privacy}","received_events_url":"https://api.github.com/users/lucamontana/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"milestone":null,"comments":4,"created_at":"2016-02-19T04:21:36Z","updated_at":"2016-02-23T15:19:51Z","closed_at":"2016-02-23T15:19:51Z","body":"Dear Sebastian, \r\n\r\nwhen i run psi4.0.5 on the dmrg input file provided in the tutorial in the dmrg directory as you suggest, i obtain the following error \r\n-------------------------------------------------------\r\nAn error has occurred Py-side\r\nTraceback:\r\n<class 'Boost.Python.ArgumentError'>: Python argument types in\r\n    psi4.plugin(str)\r\ndid not match C++ signature:\r\n    plugin(std::string, boost::shared_ptr<psi::Wavefunction>):   File \"<string>\", line 48, in <module>\r\n\r\n  File \"/home/LUCA/psi-master_18_02.2016/psi4-0.5/share/python/driver.py\", line 586, in energy\r\n    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)\r\n\r\n  File \"./../dmrg/pymodule.py\", line 52, in run_dmrg\r\n    returnvalue = psi4.plugin('dmrg.so')\r\n\r\n-------------------------------------------------------\r\nThis is the input file i used in the dmrg directory :\r\n\r\nmolecule O2 {\r\n  O       0.0   0.0   0.0\r\n  O       0.0   0.0   3.0 \r\nunits au\r\n}\r\n\r\nsys.path.insert(0, './..')\r\nimport dmrg\r\n\r\nset basis          cc-pVDZ\r\nset reference      rhf\r\nset scf_type       PK\r\n\r\nset dmrg wfn_irrep            0\r\nset dmrg wfn_multp            1\r\nset dmrg frozen_docc          [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ]\r\nset dmrg active               [ 2 , 0 , 2 , 2 , 0 , 2 , 2 , 2 ]\r\n\r\nset dmrg dmrg_states          [   500,  1000,  1000 ]\r\nset dmrg dmrg_e_convergence   [ 1e-10, 1e-10, 1e-10 ]\r\nset dmrg dmrg_maxsweeps       [     5,     5,    10 ]\r\nset dmrg dmrg_noiseprefactors [  0.05,  0.05,   0.0 ]\r\nset dmrg dmrg_print_corr      false\r\nset dmrg dmrg_chkpt           false\r\n\r\nset dmrg d_convergence        1e-6\r\nset dmrg dmrg_store_unit      true\r\nset dmrg dmrg_do_diis         true\r\nset dmrg dmrg_diis_branch     1e-2\r\nset dmrg dmrg_store_diis      true\r\n\r\nset dmrg dmrg_max_iter        100\r\nset dmrg dmrg_which_root      2   # First excited state\r\nset dmrg dmrg_state_avg       true\r\nset dmrg dmrg_active_space    NO  # INPUT; NO; LOC\r\nset dmrg dmrg_loc_random      false\r\n\r\nenergy('dmrg')\r\n\r\n\r\n==========================================================\r\n**Now when i run psi4 on the dmrg input file located somewhere else, i get another error :**\r\n\r\nAn error has occurred Py-side\r\nTraceback:\r\n<type 'exceptions.ImportError'>: No module named dmrg:   File \"<string>\", line 27, in <module>\r\n\r\nInput file :\r\n\r\nmolecule H2O {\r\n 0 1\r\n   O   0.000000000   0.00   0.000000000\r\n   H   0.790689766   0.00   0.612217330\r\n   H  -0.790689766   0.00   0.612217330\r\n units angstrom\r\n}\r\n\r\nsys.path.insert(0, '/home/LUCA/psi-master_18_02.2016/psi4-0.5/plugins/mypsi4plugins/dmrg/dmrg.so')\r\nimport dmrg\r\n\r\nset basis          cc-pVDZ\r\nset reference      rhf\r\nset scf_type       PK\r\nset e_convergence  1e-13\r\nset d_convergence  1e-13\r\nset ints_tolerance 0.0\r\n\r\nset dmrg wfn_irrep            0\r\nset dmrg wfn_multp            1\r\nset dmrg frozen_docc          [ 1 , 0 , 0 , 0 ]\r\nset dmrg active               [ 5 , 0 , 4 , 2 ]\r\n\r\nset dmrg dmrg_states          [  200,  500, 1000, 1000 ]\r\nset dmrg dmrg_e_convergence   [ 1e-8, 1e-8, 1e-8, 1e-8 ]\r\nset dmrg dmrg_maxsweeps       [    5,    5,    5,  100 ]\r\nset dmrg dmrg_noiseprefactors [ 0.03, 0.03, 0.03,  0.0 ]\r\nset dmrg dmrg_print_corr      false\r\nset dmrg dmrg_chkpt           false\r\n\r\nset dmrg dmrg_max_iter        1\r\n\r\nenergy('dmrg')\r\n\r\n\r\n==========================================================\r\n\r\n**if i change **\r\nsys.path.insert(0, '/home/LUCA/psi-master_18_02.2016/psi4-0.5/plugins/mypsi4plugins/dmrg/dmrg.so')\r\n\r\nto  sys.path.insert(0, '/home/LUCA/psi-master_18_02.2016/psi4-0.5/plugins/mypsi4plugins/dmrg')\r\n\r\nI get :   \r\nAn error has occurred Py-side\r\nTraceback:\r\n<type 'exceptions.ImportError'>: dynamic module does not define init function (initdmrg):   File \"<string>\", line 27, in <module>\r\n\r\n\r\n\r\nBest wishes\r\nLUCA\r\n\r\nldd ./dmrg.so\r\n\r\n\tlinux-vdso.so.1 (0x00007fff160b3000)\r\n\tlibchemps2.so.2 => /home/LUCA/psimaster_18_02.2016/CheMPS2/bi/CheMPS2/libchemps2.so.2 (0x00007f2dd0381000)\r\n\tlibstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f2dd005a000)\r\n\tlibm.so.6 => /lib64/libm.so.6 (0x00007f2dcfd5c000)\r\n\tlibgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f2dcfb46000)\r\n\tlibc.so.6 => /lib64/libc.so.6 (0x00007f2dcf797000)\r\n\tlibmkl_intel_lp64.so => /home/LUCA/intel_lib/libmkl_intel_lp64.so (0x00007f2dcf050000)\r\n\tlibmkl_intel_thread.so => /home/LUCA/intel_lib/libmkl_intel_thread.so (0x00007f2dce066000)\r\n\tlibmkl_core.so => /home/LUCA/intel_lib/libmkl_core.so (0x00007f2dcc987000)\r\n\tlibiomp5.so => /home/LUCA/intel_lib/libiomp5.so (0x00007f2dcc66f000)\r\n\tlibhdf5.so.7 => /usr/lib64/libhdf5.so.7 (0x00007f2dcc084000)\r\n\tlibpthread.so.0 => /lib64/libpthread.so.0 (0x00007f2dcbe67000)\r\n\tlibz.so.1 => /lib64/libz.so.1 (0x00007f2dcbc51000)\r\n\tlibmpi_cxx.so.1 => /usr/lib64/libmpi_cxx.so.1 (0x00007f2dcba36000)\r\n\tlibmpi.so.1 => /usr/lib64/libmpi.so.1 (0x00007f2dcb68b000)\r\n\tlibdl.so.2 => /lib64/libdl.so.2 (0x00007f2dcb487000)\r\n\tlibrt.so.1 => /lib64/librt.so.1 (0x00007f2dcb27f000)\r\n\tlibnsl.so.1 => /lib64/libnsl.so.1 (0x00007f2dcb066000)\r\n\tlibutil.so.1 => /lib64/libutil.so.1 (0x00007f2dcae63000)\r\n\tlibgomp.so.1 => /usr/lib64/libgomp.so.1 (0x00007f2dcac54000)\r\n\t/lib64/ld-linux-x86-64.so.2 (0x00007f2dd0947000)\r\n"}}