From 9ae198d845a8d79303dddff94aac95afad82d46f Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Thu, 17 Dec 2015 23:32:30 +0100 Subject: [PATCH 1/6] bug in H_apply --- config/gfortran.cfg | 4 ++-- src/Determinants/H_apply.template.f | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/config/gfortran.cfg b/config/gfortran.cfg index b713aaf0..6e69033c 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -static-libgcc +FC : gfortran -mavx -g -ffree-line-length-none -I . -static-libgcc LAPACK_LIB : -llapack -lblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 @@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index 58ae8b08..2611fb12 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -108,13 +108,13 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, p1_mask(:,:) = 0_bit_kind p2_mask(:,:) = 0_bit_kind - p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1)) - p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1)) + p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(1_8,iand(fh1-1,bit_kind_size-1)) + p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(1_8,iand(fh2-1,bit_kind_size-1)) key_mask(:,:) = key_in(:,:) - key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1)) - key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1)) + key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(1_8,iand(fh1-1,bit_kind_size-1)) + key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(1_8,iand(fh2-1,bit_kind_size-1)) call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) end subroutine From 57dbad99c3de8a2a9aaa584e00cb83780138935f Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 18 Dec 2015 08:33:16 +0100 Subject: [PATCH 2/6] useless minilist computation --- plugins/Perturbation/perturbation.template.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index 33bd10dd..3865def0 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -40,7 +40,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c ASSERT (minval(sum_norm_pert) >= 0.d0) ASSERT (N_st > 0) - call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint) call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) if(fullMatch) then @@ -48,6 +47,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c return end if + call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint) do i=1,buffer_size From 9c61d72fe8a5dc789595143533dbc083fc90ce32 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 18 Dec 2015 12:10:33 +0100 Subject: [PATCH 3/6] generate_h_apply buffer size_max 256->2048 --- scripts/generate_h_apply.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index e1c915bc..6194f5bc 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -99,7 +99,7 @@ class H_apply(object): deallocate(H_jj,iorder) """ - s["size_max"] = "256" + s["size_max"] = "2048" s["copy_buffer"] = """call copy_H_apply_buffer_to_wf if (s2_eig) then call make_s2_eigenfunction @@ -198,7 +198,7 @@ class H_apply(object): !$ call omp_unset_lock(lck) deallocate (e_2_pert_buffer, coef_pert_buffer) """ - self.data["size_max"] = "256" + self.data["size_max"] = "2048" self.data["initialization"] = """ PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit """ @@ -265,7 +265,7 @@ class H_apply(object): double precision, intent(inout) :: select_max_out""" self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))" - self.data["size_max"] = "256" + self.data["size_max"] = "2048" self.data["copy_buffer"] = """ call copy_H_apply_buffer_to_wf if (s2_eig) then From fa8c502cf6ffdcfb4e615d52ffb89f4385d86e2b Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 18 Dec 2015 14:39:44 +0100 Subject: [PATCH 4/6] reversed order of is_in_wavefunction and is_connected_to --- plugins/Perturbation/perturbation.template.f | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index 3865def0..b1eceaac 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -51,13 +51,15 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c do i=1,buffer_size + if (is_in_wavefunction(buffer(1,1,i),Nint)) then + cycle + endif + if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then cycle end if - if (is_in_wavefunction(buffer(1,1,i),Nint)) then - cycle - endif + call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) From 9bb0c90a408b6ff801c2131783bd465e9628c035 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Mon, 25 Jan 2016 16:11:26 +0100 Subject: [PATCH 5/6] merged --- .travis.yml | 11 +- README.md | 17 +- config/gfortran.cfg | 2 +- config/ifort.cfg | 5 +- configure | 38 +- data/BFD-Orbital.dump | 28245 + data/BFD-Pseudo.dump | 895 + data/GAMESS-US.dump | 717154 +++++++++++++++ install/Downloads/{.gitignore => .empty} | 0 install/scripts/install_bats.sh | 13 + install/scripts/install_ocaml.sh | 53 +- install/scripts/install_zeromq.sh | 11 +- ocaml/.gitignore | 9 + ocaml/Address.ml | 48 + ocaml/Basis.ml | 20 +- ocaml/Id.ml | 33 + ocaml/Makefile | 8 +- ocaml/Message.ml | 323 + ocaml/Qpackage.ml | 1 - ocaml/Queuing_system.ml | 118 + ocaml/TaskServer.ml | 337 + ocaml/_tags | 2 +- ocaml/create_git_sha1.sh | 12 + ocaml/qp_create_ezfio_from_xyz.ml | 6 +- ocaml/qp_edit.ml | 38 +- ocaml/qp_print.ml | 4 +- ocaml/qp_print_basis.ml | 39 + ocaml/qp_run.ml | 33 +- ocaml/test_message.ml | 89 + ocaml/test_queuing_system.ml | 102 + ocaml/test_task_server.ml | 5 + ocaml/test_task_server.py | 46 + plugins/CAS_SD/cas_s_selected.irp.f | 2 +- plugins/CISD/.gitignore | 1 + plugins/CISD_selected/.gitignore | 1 + plugins/CISD_selected/README.rst | 4 + ...sd_selection.irp.f => cisd_selected.irp.f} | 2 +- plugins/FCIdump/.gitignore | 1 + plugins/Full_CI/.gitignore | 1 + plugins/Hartree_Fock/.gitignore | 1 + plugins/Hartree_Fock/EZFIO.cfg | 2 +- plugins/Hartree_Fock/Fock_matrix.irp.f | 4 - plugins/Hartree_Fock/README.rst | 4 +- plugins/Hartree_Fock/diagonalize_fock.irp.f | 111 +- plugins/Hartree_Fock/huckel.irp.f | 2 - plugins/MP2/.gitignore | 2 + plugins/MP2/H_apply.irp.f | 2 +- plugins/MP2/README.rst | 29 + plugins/MP2/mp2_wf.irp.f | 3 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 30 +- plugins/Perturbation/perturbation.template.f | 95 +- plugins/Perturbation/pt2_equations.irp.f | 15 +- plugins/Perturbation/selection.irp.f | 10 - plugins/QmcChem/.gitignore | 1 + scripts/compilation/qp_create_ninja.py | 4 +- scripts/generate_h_apply.py | 9 +- scripts/get_basis.sh | 13 +- .../{qp_install_module.py => qp_module.py} | 12 +- scripts/pseudo/put_pseudo_in_ezfio.py | 46 +- scripts/qp_convert_qmcpack_from_ezfio.py | 232 + src/AO_Basis/README.rst | 2 +- src/AO_Basis/aos.irp.f | 16 +- src/Bitmask/README.rst | 14 +- src/Bitmask/bitmasks.irp.f | 40 +- src/Determinants/EZFIO.cfg | 2 +- src/Determinants/H_apply.template.f | 20 +- src/Determinants/README.rst | 2 +- src/Determinants/density_matrix.irp.f | 14 +- src/Determinants/filter_connected.irp.f | 124 + src/Ezfio_files/README.rst | 36 +- src/Integrals_Bielec/.gitignore | 1 + src/Integrals_Bielec/README.rst | 77 +- src/Integrals_Bielec/ao_bi_integrals.irp.f | 118 +- .../ao_bielec_integrals_in_map_slave.irp.f | 121 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 2 +- src/Integrals_Bielec/qp_ao_ints.irp.f | 20 + src/Integrals_Monoelec/pot_ao_ints.irp.f | 78 +- .../pot_ao_pseudo_ints.irp.f | 92 +- src/Integrals_Monoelec/spread_dipole_ao.irp.f | 12 +- src/Integrals_Monoelec/var_pt2_ratio.irp.f | 0 src/MOGuess/.gitignore | 4 +- src/MOGuess/H_CORE_guess.irp.f | 2 - src/MOGuess/README.rst | 8 + src/MOGuess/guess_overlap.irp.f | 2 - src/MOGuess/h_core_guess_routine.irp.f | 2 - src/MOGuess/mo_ortho_lowdin.irp.f | 12 +- src/MOGuess/pot_mo_ortho_canonical_ints.irp.f | 25 + src/MO_Basis/README.rst | 10 +- src/MO_Basis/ao_ortho_canonical.irp.f | 41 + src/MO_Basis/mo_overlap.irp.f | 2 +- src/MO_Basis/mos.irp.f | 12 +- src/MO_Basis/utils.irp.f | 47 + src/Pseudo/EZFIO.cfg | 7 + src/Utils/LinearAlgebra.irp.f | 102 +- src/Utils/README.rst | 27 +- src/Utils/constants.include.F | 3 +- src/Utils/integration.irp.f | 8 +- src/Utils/one_e_integration.irp.f | 6 +- src/ZMQ/NEEDED_CHILDREN_MODULES | 2 +- src/ZMQ/README.rst | 35 +- src/ZMQ/zmq.irp.f | 307 +- testing_no_regression/SO2.xyz | 5 - testing_no_regression/methane.xyz | 7 - testing_no_regression/unit_test.py | 404 - tests/bats/qp.bats | 180 + .../input}/HBO.out | 0 .../input}/HBO.xyz | 0 tests/input/h2o.log | 617 + tests/input/h2o.xyz | 6 + 109 files changed, 750006 insertions(+), 1024 deletions(-) create mode 100644 data/BFD-Orbital.dump create mode 100644 data/BFD-Pseudo.dump create mode 100644 data/GAMESS-US.dump rename install/Downloads/{.gitignore => .empty} (100%) create mode 100755 install/scripts/install_bats.sh create mode 100644 ocaml/Address.ml create mode 100644 ocaml/Id.ml create mode 100644 ocaml/Message.ml create mode 100644 ocaml/Queuing_system.ml create mode 100644 ocaml/TaskServer.ml create mode 100755 ocaml/create_git_sha1.sh create mode 100644 ocaml/qp_print_basis.ml create mode 100644 ocaml/test_message.ml create mode 100644 ocaml/test_queuing_system.ml create mode 100644 ocaml/test_task_server.ml create mode 100755 ocaml/test_task_server.py rename plugins/CISD_selected/{cisd_selection.irp.f => cisd_selected.irp.f} (94%) rename scripts/module/{qp_install_module.py => qp_module.py} (96%) create mode 100755 scripts/qp_convert_qmcpack_from_ezfio.py create mode 100644 src/Integrals_Bielec/qp_ao_ints.irp.f delete mode 100644 src/Integrals_Monoelec/var_pt2_ratio.irp.f create mode 100644 src/MOGuess/pot_mo_ortho_canonical_ints.irp.f create mode 100644 src/MO_Basis/ao_ortho_canonical.irp.f delete mode 100644 testing_no_regression/SO2.xyz delete mode 100644 testing_no_regression/methane.xyz delete mode 100755 testing_no_regression/unit_test.py create mode 100644 tests/bats/qp.bats rename {testing_no_regression => tests/input}/HBO.out (100%) rename {testing_no_regression => tests/input}/HBO.xyz (100%) create mode 100644 tests/input/h2o.log create mode 100644 tests/input/h2o.xyz diff --git a/.travis.yml b/.travis.yml index 56c55504..f451f1d6 100644 --- a/.travis.yml +++ b/.travis.yml @@ -22,12 +22,9 @@ language: python python: - "2.6" - - script: - ./configure --production ./config/gfortran.cfg - - source ./quantum_package.rc - - qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD - - ninja - - cd ocaml ; make ; cd - - - cd testing_no_regression ; ./unit_test.py + - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD + - source ./quantum_package.rc ; ninja + - source ./quantum_package.rc ; cd ocaml ; make ; cd - + - source ./quantum_package.rc ; cd tests ; bats bats/qp.bats diff --git a/README.md b/README.md index fece0eb0..b2c1cf2d 100644 --- a/README.md +++ b/README.md @@ -18,6 +18,9 @@ For more information, you can visit the [wiki of the project](http://github.com/ * Python >= 2.6 * GNU make * Bash +* Blast/Lapack +* unzip +* g++ (For ninja) ## Standard installation @@ -51,19 +54,17 @@ This file contains all the environment variables needed by the quantum package b ### Optional) Add some new module - Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote) - qp_install_module.py install ... - qp_install_module.py create -n [...] - qp_install_module.py download -n [...] + Usage: qp_module.py list (--installed|--avalaible-local|--avalaible-remote) + qp_module.py install ... + qp_module.py create -n [...] + qp_module.py download -n [...] For exemple you can type : -`qp_install_module.py install Full_CI` +`qp_module.py install Full_CI` ### 3) Compiling the fortran - ninja -Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` -elsewhere). The compilation will take approximately 3 min. +Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min. If you have set the `--developement` flag in a specific module you can go in the corresponding module directory and run `ninja` to build only this module. diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 6e69033c..6ffbe14a 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : -Ofast +FCFLAGS : -Ofast -march=native # Profiling flags ################# diff --git a/config/ifort.cfg b/config/ifort.cfg index c1d7e968..cc848cba 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g +FCFLAGS : -xHost -O2 -ip -ftz -g # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz +FCFLAGS : -xSSE4.2 -O2 -ip -ftz # Debugging flags ################# @@ -52,6 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz [DEBUG] FC : -g -traceback FCFLAGS : -xSSE2 -C -fpe0 +IRPF90_FLAGS : --openmp # OpenMP flags ################# diff --git a/configure b/configure index 84291ad8..a6c5bc2e 100755 --- a/configure +++ b/configure @@ -26,6 +26,8 @@ Examples: """ +OK="✓" +FAIL="✗" import subprocess import os import sys @@ -52,7 +54,7 @@ QP_ROOT_INSTALL = join(QP_ROOT, "install") os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN d_dependency = { - "ocaml": ["m4", "curl", "zlib", "patch", "gcc"], + "ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq"], "m4": ["make"], "curl": ["make"], "zlib": ["gcc", "make"], @@ -69,7 +71,8 @@ d_dependency = { "python": [], "ninja": ["g++", "python"], "make": [], - "p_graphviz": ["python"] + "p_graphviz": ["python"], + "bats": [] } from collections import namedtuple @@ -134,25 +137,31 @@ ezfio = Info( default_path=join(QP_ROOT_INSTALL, "EZFIO")) zeromq = Info( - url='http://download.zeromq.org/zeromq-4.1.3.tar.gz', + url='http://download.zeromq.org/zeromq-4.0.7.tar.gz', description=' ZeroMQ', default_path=join(QP_ROOT_LIB, "libzmq.a")) f77zmq = Info( url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github), description=' F77-ZeroMQ', - default_path=join(QP_ROOT_LIB, "libf77zmq.a")) + default_path=join(QP_ROOT_LIB, "libf77zmq.a") + " " + \ + join(QP_ROOT, "src", "ZMQ", "f77zmq.h") ) p_graphviz = Info( url='https://github.com/xflr6/graphviz/archive/master.tar.gz', description=' Python library for graphviz', default_path=join(QP_ROOT_INSTALL, "p_graphviz")) +bats = Info( + url='https://github.com/sstephenson/bats/archive/master.tar.gz', + description=' Bash Automated Testing System', + default_path=join(QP_ROOT_INSTALL, "bats")) + d_info = dict() for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt", "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz", - "zeromq", "f77zmq" ]: + "zeromq", "f77zmq","bats" ]: exec ("d_info['{0}']={0}".format(m)) @@ -281,10 +290,10 @@ def checking(d_dependency): r = check_availability(i) if r: - print "[ OK ] ( {0} )".format(r.strip()) + print OK+" ( {0} )".format(r.strip()) l_installed[i] = r.strip() else: - print "[ FAIL ]" + print FAIL l_needed.append(i) print "" @@ -366,7 +375,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | | except: raise else: - print "[ OK ]" + print OK l_install_descendant.remove("ninja") @@ -409,10 +418,10 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | | with open(path, "w+") as f: f.write("\n".join(l_string)) - print " [ OK ] ({0})".format(path) + print OK+" ({0})".format(path) print str_info("install"), - print " [ Running ]" + print "Running" try: path_ninja = find_path("ninja", l_installed) subprocess.check_call("cd install ;{0}".format(path_ninja), shell=True) @@ -477,7 +486,7 @@ def create_ninja_and_rc(l_installed): 'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")), 'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")), 'export QP_PYTHON={0}'.format(":".join(l_python)), "", - 'export PYTHONPATH="${QP_EZFIO}":"${QP_PYTHON}":"${PYTHONPATH}"', + 'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"', 'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"', 'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"', 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "", @@ -490,7 +499,7 @@ def create_ninja_and_rc(l_installed): with open(path, "w+") as f: f.write("\n".join(l_rc)) - print "[ OK ] ({0})".format(path) + print OK+" ({0})".format(path) command = ['bash', '-c', 'source {0} && env'.format(path)] proc = subprocess.Popen(command, stdout=subprocess.PIPE) @@ -515,7 +524,7 @@ def create_ninja_and_rc(l_installed): sys.exit(1) else: - print "[ OK ]" + print OK def recommendation(): @@ -530,7 +539,8 @@ def recommendation(): print " ninja" print " make -C ocaml" print "" - print "PS : For more info on compiling the code, read the COMPILE_RUN.md file." + print "You can install more plugin with the qp_install command" + print "PS : For more info on compiling the code, read the README.md" if __name__ == '__main__': diff --git a/data/BFD-Orbital.dump b/data/BFD-Orbital.dump new file mode 100644 index 00000000..88d65da5 --- /dev/null +++ b/data/BFD-Orbital.dump @@ -0,0 +1,28245 @@ +PRAGMA foreign_keys=OFF; +BEGIN TRANSACTION; +CREATE TABLE basis_tab( + basis_id INTEGER PRIMARY KEY AUTOINCREMENT, + name text, + description text, + UNIQUE(name) + ); +INSERT INTO "basis_tab" VALUES(2,'vdz','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(3,'vtz','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(4,'vqz','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(5,'v5z','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(6,'vdz_ano','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(7,'vtz_ano','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(8,'vqz_ano','http://burkatzki.com/pseudos/step1.2.html'); +INSERT INTO "basis_tab" VALUES(9,'v5z_ano','http://burkatzki.com/pseudos/step1.2.html'); +CREATE TABLE data_tab( + basis_id INTEGER, + elt TEXT, + data TEXT, + FOREIGN KEY(basis_id) + REFERENCES basis_tab(basis_id) + ); +INSERT INTO "data_tab" VALUES(2,'H','Element Symbol: H +Basis-namevdz: vdz +HF-Energy: -0.499045 +CCSD(T)-Energy: -0.499045 +9 +s 0.013000 0.000706 +s 0.029900 -0.002119 +s 0.068770 0.057693 +s 0.158170 0.230695 +s 0.363792 0.277612 +s 0.836721 0.169833 +s 1.924458 0.097443 +s 4.426254 0.029966 +s 10.180385 -0.000452 +1 +s 0.170483 1.000000 +9 +p 0.003000 0.001242 +p 0.007800 -0.000913 +p 0.020281 -0.000054 +p 0.052730 -0.000238 +p 0.137097 -0.011530 +p 0.356451 -0.018235 +p 0.926774 -0.013929 +p 2.409612 -0.009395 +p 6.264991 -0.000347 +'); 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+CREATE TABLE format_tab(format TEXT); +INSERT INTO "format_tab" VALUES('BFD-Pseudo'); +DELETE FROM sqlite_sequence; +INSERT INTO "sqlite_sequence" VALUES('basis_tab',5); +CREATE VIEW output_tab AS + SELECT basis_id, + name, + description, + elt, + data + FROM basis_tab + NATURAL JOIN data_tab; +COMMIT; diff --git a/data/BFD-Pseudo.dump b/data/BFD-Pseudo.dump new file mode 100644 index 00000000..f251dbaf --- /dev/null +++ b/data/BFD-Pseudo.dump @@ -0,0 +1,895 @@ +PRAGMA foreign_keys=OFF; +BEGIN TRANSACTION; +CREATE TABLE basis_tab( + basis_id INTEGER PRIMARY KEY AUTOINCREMENT, + name text, + description text, + UNIQUE(name) + ); +INSERT INTO "basis_tab" VALUES(1,'BFD-Pseudo','http://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-126-315722/epaps_material.html'); +CREATE TABLE data_tab( + basis_id INTEGER, + elt TEXT, + data TEXT, + FOREIGN KEY(basis_id) + REFERENCES basis_tab(basis_id) + ); +INSERT INTO "data_tab" VALUES(1,'H','Element Symbol: H +Number of replaced protons: 0 +Number of projectors: 0 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 4.47692410 +4.47692410 1 2.97636451 +-4.32112340 0 3.01841596 + +Non-local component: +Coeff. r^n Exp. Proj.'); +INSERT INTO "data_tab" VALUES(1,'He','Element Symbol: He +Number of replaced protons: 0 +Number of projectors: 0 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 9.84368811 +19.68737622 1 10.94516233 +-17.20570338 0 12.03715264 + +Non-local component: +Coeff. r^n Exp. Proj.'); +INSERT INTO "data_tab" VALUES(1,'Li','Element Symbol: Li +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 5.41040609 +5.41040609 1 2.70520138 +-4.60151975 0 2.07005488 + +Non-local component: +Coeff. r^n Exp. Proj. +7.09172172 0 1.34319829 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'Be','Element Symbol: Be +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 4.58686001 +9.17372003 1 2.29371778 +-8.12599146 0 2.10401964 + +Non-local component: +Coeff. r^n Exp. Proj. +14.90499810 0 2.71723988 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'B','Element Symbol: B +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +3.00000000 -1 5.40423964 +16.21271892 1 5.71678458 +-11.86640633 0 4.48974455 + +Non-local component: +Coeff. r^n Exp. Proj. +15.49737620 0 3.43781634 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'C','Element Symbol: C +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +4.00000000 -1 8.35973821 +33.43895285 1 4.48361888 +-19.17537323 0 3.93831258 + +Non-local component: +Coeff. r^n Exp. Proj. +22.55164191 0 5.02991637 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'N','Element Symbol: N +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +5.00000000 -1 9.23501007 +46.17505034 1 7.66830008 +-30.18893534 0 7.34486070 + +Non-local component: +Coeff. r^n Exp. Proj. +31.69720409 0 6.99536540 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'O','Element Symbol: O +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +6.00000000 -1 9.29793903 +55.78763416 1 8.86492204 +-38.81978498 0 8.62925665 + +Non-local component: +Coeff. r^n Exp. Proj. +38.41914135 0 8.71924452 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'F','Element Symbol: F +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +7.00000000 -1 11.39210685 +79.74474797 1 10.74911370 +-49.45159098 0 10.45120693 + +Non-local component: +Coeff. r^n Exp. Proj. +50.25646328 0 11.30345826 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'Ne','Element Symbol: Ne +Number of replaced protons: 2 +Number of projectors: 1 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 10.74945199 +85.99561593 1 10.19801460 +-56.79004456 0 10.18694048 + +Non-local component: +Coeff. r^n Exp. Proj. +55.11144535 0 12.85042963 |0><0|'); +INSERT INTO "data_tab" VALUES(1,'Na','Element Symbol: Na +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 5.35838717 +5.35838717 1 3.67918975 +-2.07764789 0 1.60507673 + +Non-local component: +Coeff. r^n Exp. Proj. +10.69640234 0 1.32389367 |0><0| +10.11238853 0 1.14052020 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Mg','Element Symbol: Mg +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 4.48537898 +8.97075796 1 2.24268949 +-7.72153408 0 1.59710474 + +Non-local component: +Coeff. r^n Exp. Proj. +15.07848048 0 1.57188656 |0><0| +12.37888383 0 1.42757357 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Al','Element Symbol: Al +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +3.00000000 -1 3.07301275 +9.21903825 1 9.97055633 +-9.65888637 0 2.64134660 + +Non-local component: +Coeff. r^n Exp. Proj. +17.16680112 0 1.87284747 |0><0| +14.22120694 0 1.79397208 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Si','Element Symbol: Si +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +4.00000000 -1 1.80721061 +7.22884246 1 9.99633089 +-13.06725590 0 2.50043232 + +Non-local component: +Coeff. r^n Exp. Proj. +21.20531613 0 2.26686403 |0><0| +15.43693603 0 2.11659661 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'P','Element Symbol: P +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +5.00000000 -1 2.02622810 +10.13114051 1 9.95970113 +-14.94375088 0 2.74841795 + +Non-local component: +Coeff. r^n Exp. Proj. +23.62479480 0 2.60470698 |0><0| +18.18547203 0 2.54957900 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'S','Element Symbol: S +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +6.00000000 -1 2.42178462 +14.53070769 1 6.74148698 +-17.52965289 0 3.06094751 + +Non-local component: +Coeff. r^n Exp. Proj. +25.99260928 0 2.94272173 |0><0| +18.93356489 0 2.84566981 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Cl','Element Symbol: Cl +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +7.00000000 -1 2.41079533 +16.87556731 1 5.29139158 +-18.80917558 0 2.91105513 + +Non-local component: +Coeff. r^n Exp. Proj. +28.59107316 0 3.34528827 |0><0| +19.37583724 0 3.12408551 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Ar','Element Symbol: Ar +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 3.09403094 +24.75224749 1 6.53700323 +-20.38446872 0 3.35769859 + +Non-local component: +Coeff. r^n Exp. Proj. +30.67006675 0 3.68203169 |0><0| +20.84338017 0 3.45735664 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'K','Element Symbol: K +Number of replaced protons: 18 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 5.46842198 +5.46842198 1 3.45438113 +-7.43169289 0 0.86173842 + +Non-local component: +Coeff. r^n Exp. Proj. +34.84862909 0 0.98715169 |0><0| +33.69024309 0 0.75016011 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Ca','Element Symbol: Ca +Number of replaced protons: 18 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 5.46886760 +10.93773521 1 3.45174786 +-7.42323874 0 0.93761419 + +Non-local component: +Coeff. r^n Exp. Proj. +34.65752096 0 1.08463527 |0><0| +34.12044224 0 0.91231229 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Sc','Element Symbol: Sc +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +11.00000000 -1 1.64916555 +18.14082106 1 3.06833288 +-35.19310566 0 2.41985389 + +Non-local component: +Coeff. r^n Exp. Proj. +97.62913482 0 7.60319353 |0><0| +33.97033635 0 5.31121835 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Ti','Element Symbol: Ti +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +12.00000000 -1 1.85755224 +22.29062683 1 3.30638246 +-41.26280518 0 2.70879079 + +Non-local component: +Coeff. r^n Exp. Proj. +96.94231089 0 8.03040157 |0><0| +38.01641313 0 5.93291405 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'V','Element Symbol: V +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +13.00000000 -1 2.16361754 +28.12702797 1 4.07901780 +-48.27656329 0 3.21436396 + +Non-local component: +Coeff. r^n Exp. Proj. +96.23226580 0 8.44326050 |0><0| +41.58043539 0 6.53136059 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Cr','Element Symbol: Cr +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +14.00000000 -1 2.94337662 +41.20727267 1 3.40750349 +-55.51413840 0 3.33587110 + +Non-local component: +Coeff. r^n Exp. Proj. +103.26274052 0 9.14231779 |0><0| +45.80124572 0 7.21220771 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Mn','Element Symbol: Mn +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +15.00000000 -1 3.29524605 +49.42869068 1 3.61599152 +-61.66925169 0 3.57405761 + +Non-local component: +Coeff. r^n Exp. Proj. +112.85037953 0 9.99154195 |0><0| +49.18832867 0 7.80925218 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Fe','Element Symbol: Fe +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +16.00000000 -1 3.72075632 +59.53210107 1 3.92321272 +-68.75847841 0 3.89595440 + +Non-local component: +Coeff. r^n Exp. Proj. +112.92561163 0 10.42343546 |0><0| +52.55882759 0 8.41664076 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Co','Element Symbol: Co +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +17.00000000 -1 4.18819322 +71.19928469 1 4.42968808 +-77.65278252 0 4.39800669 + +Non-local component: +Coeff. r^n Exp. Proj. +113.90484511 0 10.86075441 |0><0| +56.10698766 0 9.05202771 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Ni','Element Symbol: Ni +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +18.00000000 -1 4.22878924 +76.11820629 1 4.46202418 +-82.85330412 0 4.44960456 + +Non-local component: +Coeff. r^n Exp. Proj. +120.84003628 0 11.62700064 |0><0| +58.54148726 0 9.57327085 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Cu','Element Symbol: Cu +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +19.00000000 -1 6.25149628 +118.77842940 1 6.72725326 +-105.89982403 0 6.61024592 + +Non-local component: +Coeff. r^n Exp. Proj. +127.35069424 0 12.36568715 |0><0| +71.22984900 0 11.16072939 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Zn','Element Symbol: Zn +Number of replaced protons: 10 +Number of projectors: 2 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +20.00000000 -1 5.25282726 +105.05654526 1 5.85433298 +-105.08806248 0 5.80452897 + +Non-local component: +Coeff. r^n Exp. Proj. +123.87006927 0 12.52174964 |0><0| +72.33499364 0 11.56019052 |1><1|'); +INSERT INTO "data_tab" VALUES(1,'Ga','Element Symbol: Ga +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +3.00000000 -1 1.22544253 +3.67632759 1 5.71065133 +-11.23828733 0 1.33931968 + +Non-local component: +Coeff. r^n Exp. Proj. +57.88512249 0 2.48772664 |0><0| +43.67871044 0 2.12489462 |1><1| +17.97137628 0 1.27124173 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Ge','Element Symbol: Ge +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +4.00000000 -1 1.88492329 +7.53969315 1 9.98137268 +-13.13622589 0 1.98008364 + +Non-local component: +Coeff. r^n Exp. Proj. +61.26369269 0 3.03315885 |0><0| +55.52495744 0 2.76564031 |1><1| +23.49168485 0 1.66026543 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'As','Element Symbol: As +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +5.00000000 -1 1.21796059 +6.08980295 1 9.96302171 +-14.92625816 0 1.86158567 + +Non-local component: +Coeff. r^n Exp. Proj. +73.75553709 0 3.54546456 |0><0| +68.03580909 0 3.28664249 |1><1| +23.32540737 0 1.95862616 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Se','Element Symbol: Se +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +6.00000000 -1 1.73494732 +10.40968393 1 6.91632737 +-17.83199463 0 3.10551681 + +Non-local component: +Coeff. r^n Exp. Proj. +85.94238004 0 4.67503354 |0><0| +78.84838432 0 4.34256579 |1><1| +30.92151589 0 2.61905005 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Br','Element Symbol: Br +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +7.00000000 -1 1.86793881 +13.07557164 1 5.30536536 +-18.79056037 0 3.32134623 + +Non-local component: +Coeff. r^n Exp. Proj. +88.58537968 0 5.17694821 |0><0| +79.43718432 0 4.80714881 |1><1| +29.35463757 0 3.03534088 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Kr','Element Symbol: Kr +Number of replaced protons: 28 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 1.72397711 +13.79181690 1 6.70510242 +-22.77215308 0 2.75463922 + +Non-local component: +Coeff. r^n Exp. Proj. +92.78570269 0 4.85045356 |0><0| +80.37767796 0 4.52350391 |1><1| +31.36172413 0 3.04556109 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Rb','Element Symbol: Rb +Number of replaced protons: 36 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 4.38377252 +4.38377252 1 3.19763054 +-14.25890642 0 0.92493011 + +Non-local component: +Coeff. r^n Exp. Proj. +120.87192624 0 1.14964523 |0><0| +110.02656159 0 0.75675227 |1><1| +22.44443305 0 1.97938422 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Sr','Element Symbol: Sr +Number of replaced protons: 36 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 4.38393876 +8.76787753 1 3.19649834 +-14.25524313 0 0.98991497 + +Non-local component: +Coeff. r^n Exp. Proj. +146.87160520 0 1.28683494 |0><0| +140.02622842 0 0.95674483 |1><1| +24.44548775 0 1.94831654 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'In','Element Symbol: In +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +3.00000000 -1 0.84508372 +2.53525117 1 5.66019931 +-7.66579852 0 0.85764327 + +Non-local component: +Coeff. r^n Exp. Proj. +58.16918845 0 1.87837596 |0><0| +43.63891951 0 1.51547534 |1><1| +17.93363847 0 0.83917399 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Sn','Element Symbol: Sn +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +4.00000000 -1 0.61334103 +2.45336413 1 5.67826592 +-9.33070594 0 0.86945138 + +Non-local component: +Coeff. r^n Exp. Proj. +58.04190484 0 2.01380769 |0><0| +43.68447157 0 1.63883815 |1><1| +17.95660523 0 0.92346533 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Sb','Element Symbol: Sb +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +5.00000000 -1 0.74773404 +3.73867018 1 5.79307847 +-13.88202267 0 1.07909250 + +Non-local component: +Coeff. r^n Exp. Proj. +57.56076138 0 2.04356327 |0><0| +43.88817098 0 1.70062095 |1><1| +17.82275877 0 1.00414410 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Te','Element Symbol: Te +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +6.00000000 -1 1.28872858 +7.73237146 1 5.81046154 +-13.65642757 0 1.55436985 + +Non-local component: +Coeff. r^n Exp. Proj. +57.52907325 0 2.39157624 |0><0| +43.70165092 0 1.96781367 |1><1| +18.64325026 0 1.13849722 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'I','Element Symbol: I +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +7.00000000 -1 1.01780923 +7.12466460 1 3.60136147 +-29.18419372 0 1.68345378 + +Non-local component: +Coeff. r^n Exp. Proj. +108.68417388 0 2.80278521 |0><0| +99.35380694 0 2.51494051 |1><1| +41.32653157 0 1.56672279 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Xe','Element Symbol: Xe +Number of replaced protons: 46 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 1.22029027 +9.76232213 1 5.14625292 +-32.16318995 0 2.10563577 + +Non-local component: +Coeff. r^n Exp. Proj. +110.93633943 0 3.20320603 |0><0| +99.49007680 0 2.86062806 |1><1| +41.81892440 0 1.74523568 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Cs','Element Symbol: Cs +Number of replaced protons: 54 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +1.00000000 -1 4.56591654 +4.56591654 1 3.44071226 +-10.05901330 0 0.53597632 + +Non-local component: +Coeff. r^n Exp. Proj. +80.60678398 0 0.75497262 |0><0| +38.41951903 0 0.45697820 |1><1| +34.36421109 0 1.21638889 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Ba','Element Symbol: Ba +Number of replaced protons: 54 +Number of projectors: 3 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +2.00000000 -1 4.56523866 +9.13047731 1 3.44590138 +-11.09995006 0 0.73875795 + +Non-local component: +Coeff. r^n Exp. Proj. +84.60641087 0 0.87685449 |0><0| +42.41929187 0 0.55569714 |1><1| +35.35527943 0 1.68654278 |2><2|'); +INSERT INTO "data_tab" VALUES(1,'Tl','Element Symbol: Tl +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +3.00000000 -1 1.34540299 +4.03620897 1 1.80622564 +-21.68751419 0 0.88272932 + +Non-local component: +Coeff. r^n Exp. Proj. +91.69120822 0 1.55008480 |0><0| +85.52036047 0 1.34656124 |1><1| +62.00124014 0 0.92193030 |2><2| +45.59483689 0 0.95782546 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'Pb','Element Symbol: Pb +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +4.00000000 -1 1.33905502 +5.35622008 1 3.57680327 +-25.11165802 0 1.08584447 + +Non-local component: +Coeff. r^n Exp. Proj. +121.69447681 0 1.89957262 |0><0| +114.36466627 0 1.64009233 |1><1| +49.32959048 0 0.93051806 |2><2| +45.59434323 0 1.07638351 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'Bi','Element Symbol: Bi +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +5.00000000 -1 1.32337887 +6.61689433 1 3.57500194 +-25.11872438 0 1.26988106 + +Non-local component: +Coeff. r^n Exp. Proj. +121.69346942 0 2.17897203 |0><0| +114.36404033 0 1.85248885 |1><1| +59.32816833 0 1.10815262 |2><2| +55.59430794 0 1.13749297 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'Po','Element Symbol: Po +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +6.00000000 -1 1.12915012 +6.77490072 1 3.57645639 +-27.15687722 0 1.43566151 + +Non-local component: +Coeff. r^n Exp. Proj. +123.68767392 0 2.45166968 |0><0| +116.36047985 0 2.06261668 |1><1| +81.32822758 0 1.28212112 |2><2| +80.59441478 0 1.32883356 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'At','Element Symbol: At +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +7.00000000 -1 1.03089969 +7.21629781 1 3.69262441 +-29.19452905 0 1.45693225 + +Non-local component: +Coeff. r^n Exp. Proj. +128.68209352 0 2.56609159 |0><0| +119.35613288 0 2.15280178 |1><1| +80.33152157 0 1.37630746 |2><2| +80.58962589 0 1.47835294 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 1.09138091 +8.73104728 1 3.03187023 +-29.28994938 0 1.65026568 + +Non-local component: +Coeff. r^n Exp. Proj. +128.63606138 0 2.92260183 |0><0| +119.39674828 0 2.42144059 |1><1| +80.33096401 0 1.49781359 |2><2| +80.58961959 0 1.47976575 |3><3|'); +INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn +Number of replaced protons: 78 +Number of projectors: 4 + +Pseudopotential data: + +Local component: +Coeff. r^n Exp. +8.00000000 -1 1.09138091 +8.73104728 1 3.03187023 +-29.28994938 0 1.65026568 + +Non-local component: +Coeff. r^n Exp. Proj. +128.63606138 0 2.92260183 |0><0| +119.39674828 0 2.42144059 |1><1| +80.33096401 0 1.49781359 |2><2| +80.58961959 0 1.47976575 |3><3|'); +CREATE TABLE format_tab(format TEXT); +INSERT INTO "format_tab" VALUES('BFD-Pseudo'); +DELETE FROM sqlite_sequence; +INSERT INTO "sqlite_sequence" VALUES('basis_tab',5); +CREATE VIEW output_tab AS + SELECT basis_id, + name, + description, + elt, + data + FROM basis_tab + NATURAL JOIN data_tab; +COMMIT; diff --git a/data/GAMESS-US.dump b/data/GAMESS-US.dump new file mode 100644 index 00000000..dc9455af --- /dev/null +++ b/data/GAMESS-US.dump @@ -0,0 +1,717154 @@ +PRAGMA foreign_keys=OFF; +BEGIN TRANSACTION; +CREATE TABLE basis_tab( + basis_id INTEGER PRIMARY KEY AUTOINCREMENT, + name text, + description text, + UNIQUE(name) + ); +INSERT INTO "basis_tab" VALUES(1,'3-21G* Polarization','1P Polarization functions from 3-21G*'); +INSERT INTO "basis_tab" VALUES(2,'4-22GSP','VDZD Valence Double Zeta'); +INSERT INTO "basis_tab" VALUES(3,'3-21++G*','VDZD Valence Double Zeta + Diffuse Functions + Polarization'); +INSERT INTO "basis_tab" VALUES(4,'3-21G*','VDZP Valence Double Zeta + Polarization on Second Row Atoms'); +INSERT INTO "basis_tab" VALUES(5,'3-21GSP','VDZD Valence Double Zeta'); +INSERT INTO "basis_tab" VALUES(6,'3-21++G','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(7,'3-21G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(8,'5ZP','All-electron 5 zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(9,'5ZP-DKH','All-electron 5 zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(10,'6-31++G','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(11,'6-31++G*','VDZD Valence Double Zeta + Diffuse Functions on All Atoms'); +INSERT INTO "basis_tab" VALUES(12,'6-31++G**','VDZPD Valence Double Zeta + Diffuse and Polarization Functions'); +INSERT INTO "basis_tab" VALUES(13,'6-31+G*','VDZPD Valence Double Zeta + Polarization (Li-Ar)'); +INSERT INTO "basis_tab" VALUES(14,'4-31G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(15,'6-311++G(2d,2p)','VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(16,'6-311++G(3df,3pd)','VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(17,'6-311++G**','VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(18,'6-311G(2df,2pd)','VTZ2P Valence Triple Zeta + Double Polarization'); +INSERT INTO "basis_tab" VALUES(19,'6-311+G*','VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms'); +INSERT INTO "basis_tab" VALUES(20,'6-311G','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(21,'6-311G* Polarization','1P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(22,'6-311G*','VTZP Valence Triple Zeta + Polarization on Nonhydrogen'); +INSERT INTO "basis_tab" VALUES(23,'6-311G** Polarization','1P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(24,'6-311G**','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(25,'6-31G* Polarization','1P Polarization functions associated with 6-31G'); +INSERT INTO "basis_tab" VALUES(26,'6-31G','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(27,'6-31G(3df,3pd)','VDZ3P Valence Double Zeta + Triple Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(28,'6-31G*','VDZP Valence Double Zeta + Polarization (Li-Ar)'); +INSERT INTO "basis_tab" VALUES(29,'6-31G**','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(30,'6-31G** Polarization','1P Polarization functions associated with 6-31G'); +INSERT INTO "basis_tab" VALUES(31,'6-31G*-Blaudeau','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(32,'6-31G-Blaudeau','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(33,'6ZP','All-electron 6 zeta plus polarization functions'); +INSERT INTO "basis_tab" VALUES(34,'6ZP-DKH','All-electron 6 zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(35,'A5ZP','All-electron augmented 5ZP.'); +INSERT INTO "basis_tab" VALUES(36,'ADZP','All-electron augmented DZP.'); +INSERT INTO "basis_tab" VALUES(37,'Ahlrichs Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(38,'ATZP','All-electron augmented TZP.'); +INSERT INTO "basis_tab" VALUES(39,'AQZP','All-electron augmented QZP.'); +INSERT INTO "basis_tab" VALUES(40,'Ahlrichs TZV','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(41,'Ahlrichs Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(42,'Ahlrichs VDZ','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(43,'Ahlrichs VTZ','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(44,'B2 basis set for Zn','N/A'); +INSERT INTO "basis_tab" VALUES(45,'Ahlrichs pVDZ','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(46,'Binning-Curtiss (1d) Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(47,'Binning-Curtiss (df) Polarization','2P Polarization functions'); +INSERT INTO "basis_tab" VALUES(48,'Binning/Curtiss SV','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(49,'Binning/Curtiss VTZ','VTZ Valence Triple Zeta: 3 Functions/valence AO'); +INSERT INTO "basis_tab" VALUES(50,'Binning/Curtiss SVP','VDZP Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(51,'Binning/Curtiss VTZP','VTZP Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(52,'Blaudeau Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(53,'Bauschlicher ANO','VQZ3P Valence Quadruple zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(54,'Chipman DZP + Diffuse','DZPD Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(55,'CVTZ','N/A'); +INSERT INTO "basis_tab" VALUES(56,'Core/valence Functions (cc-pCV5Z)','4T Tight functions'); +INSERT INTO "basis_tab" VALUES(57,'Cologne DKH2','Lanthanide (23s,16p,12d,6f)/[18s,12p,9d,3f] segmented contracted basis sets optimized for DKH2 calculations (preferably at the HF and/or DFT level)'); +INSERT INTO "basis_tab" VALUES(58,'Core/valence Functions (cc-pCV6Z(old))','5T Tight functions'); +INSERT INTO "basis_tab" VALUES(59,'ANO-RCC','full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality'); +INSERT INTO "basis_tab" VALUES(60,'Core/valence Functions (cc-pCV6Z)','5T Tight functions'); +INSERT INTO "basis_tab" VALUES(61,'Core/valence Functions (cc-pCVDZ(old))','1T Tight functions'); +INSERT INTO "basis_tab" VALUES(62,'Core/valence Functions (cc-pCVDZ)','1T Tight functions'); +INSERT INTO "basis_tab" VALUES(63,'Core/valence Functions (cc-pCVQZ(old))','3T Tight functions'); +INSERT INTO "basis_tab" VALUES(64,'Core/valence Functions (cc-pCVQZ)','3T Tight functions'); +INSERT INTO "basis_tab" VALUES(65,'Core/valence Functions (cc-pCVTZ(old))','2T Tight functions'); +INSERT INTO "basis_tab" VALUES(66,'Core/valence Functions (cc-pCVTZ)','2T Tight functions'); +INSERT INTO "basis_tab" VALUES(67,'DGauss A1 DFT Exchange Fitting','DFT Exchange Fitting'); +INSERT INTO "basis_tab" VALUES(68,'DHMS Polarization','1P Polarization Functions'); +INSERT INTO "basis_tab" VALUES(69,'DGauss A1 DFT Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(70,'DGauss A2 DFT Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(71,'DGauss A2 DFT Exchange Fitting','DFT Exchange Fitting'); +INSERT INTO "basis_tab" VALUES(72,'DZ (Dunning)','DZ Double Zeta: 2 Functions/AO'); +INSERT INTO "basis_tab" VALUES(73,'DZ + Rydberg (Dunning)','DZ1R Double Zeta: 2 Functions/AO'); +INSERT INTO "basis_tab" VALUES(74,'DZ + Double Rydberg (Dunning-Hay)','DZ2R Double Zeta + Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(75,'DZP (Dunning)','DZP Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(76,'DZP','All-electron double zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(77,'DZP + Diffuse (Dunning)','DZPD Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(78,'DZP + Rydberg (Dunning)','DZP1R Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(79,'DZQ','N/A'); +INSERT INTO "basis_tab" VALUES(80,'DZP-DKH','All-electron double zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(81,'DeMon Coulomb Fitting','DFT Coulomb Fitting'); +INSERT INTO "basis_tab" VALUES(82,'Def2-QZVP','N/A'); +INSERT INTO "basis_tab" VALUES(83,'Def2-QZVPD','def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(84,'Def2-QZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(85,'Def2-SV(P)','N/A'); +INSERT INTO "basis_tab" VALUES(86,'Def2-QZVPPD','def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(87,'Def2-SVP','N/A'); +INSERT INTO "basis_tab" VALUES(88,'Def2-SVPD','def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(89,'Def2-TZVP','N/A'); +INSERT INTO "basis_tab" VALUES(90,'DZVP2 (DFT Orbital)','VDZP Valence Double Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(91,'Def2-TZVPD','def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(92,'Def2-TZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(93,'Def2-TZVPPD','def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions'); +INSERT INTO "basis_tab" VALUES(94,'Dunning-Hay Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(95,'Dunning-Hay Double Rydberg','2R Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(96,'Dunning-Hay Rydberg','1R Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(97,'ECP10MDF','N/A'); +INSERT INTO "basis_tab" VALUES(98,'ECP60MDF','N/A'); +INSERT INTO "basis_tab" VALUES(99,'Feller Misc. CVDZ','DZP Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(100,'Feller Misc. CVQZ','QZ3P Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(101,'Feller Misc. CVTZ','TZ2P Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(102,'GAMESS PVTZ','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(103,'Glendening Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(104,'GAMESS VTZ','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(105,'HONDO7 Polarization','1P Polarization functions from HONDO7'); +INSERT INTO "basis_tab" VALUES(106,'DZVP (DFT Orbital)','VDZP Valence Double Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(107,'Hay-Wadt MB (n+1) ECP','MB Minimal Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(108,'Huzinaga Polarization','1P Polarization functions'); +INSERT INTO "basis_tab" VALUES(109,'IGLO-II','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(110,'Hay-Wadt VDZ (n+1) ECP','VDZ Valence Double Zeta designed for an ECP'); +INSERT INTO "basis_tab" VALUES(111,'IGLO-III','VTZP Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(112,'LANL08','Uncontracted basis set'); +INSERT INTO "basis_tab" VALUES(113,'LANL08+','uncontracted basis set + diffuse d function'); +INSERT INTO "basis_tab" VALUES(114,'LANL08d','Uncontracted basis + Polarization + Diffuse ECP'); +INSERT INTO "basis_tab" VALUES(115,'LANL08(f)','uncontracted basis set + f polarization'); +INSERT INTO "basis_tab" VALUES(116,'LANL2DZdp ECP Polarization','1P Polarization Functions'); +INSERT INTO "basis_tab" VALUES(117,'LANL2DZ ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(118,'LANL2DZdp ECP','DZP Double Zeta + Polarization + Diffuse ECP'); +INSERT INTO "basis_tab" VALUES(119,'LANL2TZ','N/A'); +INSERT INTO "basis_tab" VALUES(120,'LANL2TZ(f)','TZ triple zeta basis set designed for an ECP + f polarization'); +INSERT INTO "basis_tab" VALUES(121,'Lanl2-[10s8p7d3f2g]','N/A'); +INSERT INTO "basis_tab" VALUES(122,'Lanl2-[5s4p4d2f]','N/A'); +INSERT INTO "basis_tab" VALUES(123,'LANL2TZ+','TZ triple zeta basis set designed for an ECP + diffuse d function'); +INSERT INTO "basis_tab" VALUES(124,'Lanl2-[6s4p4d2f]','N/A'); +INSERT INTO "basis_tab" VALUES(125,'Lanl2DZ+1d1f','Lanl2DZ+1d1f'); +INSERT INTO "basis_tab" VALUES(126,'Lanl2DZ+2s2p2d2f','N/A'); +INSERT INTO "basis_tab" VALUES(127,'MG3S','MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople''s 6-311++G** basis set.'); +INSERT INTO "basis_tab" VALUES(128,'MIDI (Huzinaga)','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(129,'MIDI!','VDZP Valence Double Zeta + Polarization on some atoms'); +INSERT INTO "basis_tab" VALUES(130,'MINI (Huzinaga)','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(131,'MINI (Scaled)','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(132,'McLean/Chandler VTZ','VTZ Valence Triple Zeta: 3 Functions/Valence AO'); +INSERT INTO "basis_tab" VALUES(133,'Modified Wachters-Hay basis for Zn','N/A'); +INSERT INTO "basis_tab" VALUES(134,'NASA Ames ANO','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(135,'NASA Ames ANO2','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(136,'NASA Ames cc-pCV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(137,'NASA Ames cc-pCVQZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(138,'NASA Ames cc-pCVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(139,'NASA Ames cc-pV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(140,'NASA Ames cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(141,'NASA Ames cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(142,'NLO-V','N/A'); +INSERT INTO "basis_tab" VALUES(143,'O-ANOL','N/A'); +INSERT INTO "basis_tab" VALUES(144,'Partridge Uncontracted 1','1D UNCONTR Uncontracted (s,p) Sets (Smallest)'); +INSERT INTO "basis_tab" VALUES(145,'Partridge Uncontracted 2','1D UNCONTR Uncontracted (s,p) Sets (Intermediate)'); +INSERT INTO "basis_tab" VALUES(146,'Partridge Uncontracted 4','1D UNCONTR Uncontracted (s,p) Sets (Large)'); +INSERT INTO "basis_tab" VALUES(147,'Partridge Uncontracted 3','1D UNCONTR Uncontracted (s,p) Sets (Large)'); +INSERT INTO "basis_tab" VALUES(148,'Pople (2d,2p) Polarization','2P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(149,'Pople (2df,2pd) Polarization','2P Polarization functions associated with 6-311G'); +INSERT INTO "basis_tab" VALUES(150,'Pople (3df,3pd) Polarization','3P Polarization functions associated with 6-31G and 6-311G'); +INSERT INTO "basis_tab" VALUES(151,'Pople-style Diffuse','1D Shared exponent, diffuse (s,p)'); +INSERT INTO "basis_tab" VALUES(152,'Pt - mDZP','Pt - mDZP (all electron basis set)'); +INSERT INTO "basis_tab" VALUES(153,'QZP','All-electron quadruple zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(154,'QZP-DKH','All-electron quadruple zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(155,'Roos Augmented Double Zeta ANO','VDZPD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(156,'Roos Augmented Triple Zeta ANO','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(157,'SARC-ZORA','Segmented all-electron relativistically contracted basis sets for ZORA'); +INSERT INTO "basis_tab" VALUES(158,'SARC-DKH','N/A'); +INSERT INTO "basis_tab" VALUES(159,'SDB-aug-cc-pVQZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(160,'SBKJC Polarized (p,2d) - LFK','N/A'); +INSERT INTO "basis_tab" VALUES(161,'SDB-aug-cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(162,'SBKJC VDZ ECP','VDZ Valence Double Zeta designed for an ECP'); +INSERT INTO "basis_tab" VALUES(163,'SDB-aug-cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(164,'SDB-aug-cc-pVTZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(165,'STO-2G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(166,'SDB-cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(167,'SDB-cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(168,'STO-3G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(169,'STO-3G*','MBP Minimal Basis + Polarization on second row'); +INSERT INTO "basis_tab" VALUES(170,'STO-3G* Polarization','1P Polarization functions from STO-3G*'); +INSERT INTO "basis_tab" VALUES(171,'SV (Dunning-Hay)','VDZ Valence Double Zeta: 2 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(172,'STO-6G','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(173,'SV + Double Rydberg (Dunning-Hay)','VDZ2R Valence Double Zeta + Double Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(174,'SV + Rydberg (Dunning-Hay)','VDZ1R Valence Double Zeta + Diffuse Rydberg Functions'); +INSERT INTO "basis_tab" VALUES(175,'SVP (Dunning-Hay)','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(176,'SVP + Diffuse (Dunning-Hay)','VDZPD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(177,'SVP + Diffuse + Rydberg','VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg'); +INSERT INTO "basis_tab" VALUES(178,'SVP + Rydberg (Dunning-Hay)','VDZP1R Valence Double Zeta + Polarization + Rydberg'); +INSERT INTO "basis_tab" VALUES(179,'Sadlej pVTZ','VTZ2P Valence Triple zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(180,'Sadlej+','For response calculations'); +INSERT INTO "basis_tab" VALUES(181,'Stuttgart RLC ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(182,'TZ (Dunning)','VTZ Valence Triple Zeta: 3 Funct.''s/Valence AO'); +INSERT INTO "basis_tab" VALUES(183,'Stuttgart RSC Segmented/ECP','QZ Quadruple Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(184,'Stuttgart RSC 1997 ECP','DZ Double Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(185,'Stuttgart RSC ANO/ECP','QZ Quadruple Zeta Basis Set designed for an ECP'); +INSERT INTO "basis_tab" VALUES(186,'TZP','All-electron triple zeta plus polarization functions.'); +INSERT INTO "basis_tab" VALUES(187,'TZP-DKH','All-electron triple zeta valence quality plus polarization functions'); +INSERT INTO "basis_tab" VALUES(188,'Wachters+f','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(189,'a','N/A'); +INSERT INTO "basis_tab" VALUES(190,'Weigend Coulomb Fitting','Improved Auxiliary Basis Sets'); +INSERT INTO "basis_tab" VALUES(191,'TZVP (DFT Orbital)','VTZP Valence Triple Zeta + Polarization designed for DFT'); +INSERT INTO "basis_tab" VALUES(192,'apr-cc-pV(Q+d)Z','apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.'); +INSERT INTO "basis_tab" VALUES(193,'aug-cc-pCV(T+d)Z','Core-valence basis sets for second-row atoms (Al-Ar)'); +INSERT INTO "basis_tab" VALUES(194,'aug-cc-pCV5Z','contractions incorrect for Al-Ar aug-cc-pCV5Z'); +INSERT INTO "basis_tab" VALUES(195,'aug-cc-pCVDZ','DZ2PD Double Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(196,'aug-cc-pCVDZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(197,'aug-cc-pCVQZ','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(198,'aug-cc-pCVQZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(199,'WTBS','MB Minimal Basis: 1 Function/AO'); +INSERT INTO "basis_tab" VALUES(200,'aug-cc-pCVTZ','TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(201,'aug-cc-pCVTZ-DK','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(202,'UGBS','UGBS basis by de Castro and Jorge'); +INSERT INTO "basis_tab" VALUES(203,'aug-cc-pV(5+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(204,'aug-cc-pV(5+d)Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(205,'aug-cc-pV(6+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(206,'aug-cc-pV(D+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(207,'aug-cc-pV(D+d)Z','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(208,'aug-cc-pV(6+d)Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(209,'aug-cc-pV(Q+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(210,'aug-cc-pV(Q+d)Z','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(211,'aug-cc-pV(T+d)Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(212,'aug-cc-pV(T+d)Z','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(213,'aug-cc-pV5Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(214,'aug-cc-pV5Z-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(215,'aug-cc-pV5Z-NR Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(216,'aug-cc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(217,'aug-cc-pV5Z-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pV5Z-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(218,'aug-cc-pV5Z-DK','V5ZPD All-electron Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(219,'aug-cc-pV5Z-NR','parse error in Sc aug-cc-pV5Z-NR'); +INSERT INTO "basis_tab" VALUES(220,'aug-cc-pV5Z-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(221,'aug-cc-pV5Z-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(222,'aug-cc-pV5Z-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(223,'aug-cc-pV5Z-PP','V5ZPD Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(224,'aug-cc-pV5Z-PP MP2 Fitting','aug-cc-pV5Z-PP/MP2Fit auxiliary basis set diffuse functions'); +INSERT INTO "basis_tab" VALUES(225,'aug-cc-pV5Z-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(226,'aug-cc-pV6Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(227,'aug-cc-pV5Z-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pV5Z-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(228,'aug-cc-pV5Z_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(229,'aug-cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(230,'aug-cc-pV6Z-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(231,'aug-cc-pVDZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(232,'aug-cc-pVDZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(233,'aug-cc-pVDZ','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(234,'aug-cc-pVDZ-PP Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(235,'aug-cc-pVDZ-DK','V5ZPD All-electron Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(236,'aug-cc-pVDZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(237,'aug-cc-pVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(238,'aug-cc-pVDZ-PP','VDZPD Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(239,'aug-cc-pVDZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(240,'aug-cc-pVDZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(241,'aug-cc-pVDZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVDZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(242,'aug-cc-pVDZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(243,'aug-cc-pVQZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(244,'aug-cc-pVQZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(245,'aug-cc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(246,'aug-cc-pVQZ-NR Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(247,'aug-cc-pVQZ-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVQZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(248,'aug-cc-pVQZ-NR','VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(249,'aug-cc-pVQZ-DK','VQZPD All-electron Douglas-Kroll Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(250,'aug-cc-pVQZ-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(251,'aug-cc-pVQZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(252,'aug-cc-pVQZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(253,'aug-cc-pVQZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(254,'aug-cc-pVQZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVQZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(255,'aug-cc-pVQZ-PP','VQZPD Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(256,'aug-cc-pVQZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(257,'aug-cc-pVQZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(258,'aug-cc-pVTZ Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(259,'aug-cc-pVTZ MP2 Fitting','N/A'); +INSERT INTO "basis_tab" VALUES(260,'aug-cc-pVTZ-DK Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(261,'aug-cc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(262,'aug-cc-pVTZ-NR Diffuse','corrected diffuse functions for aug-cc-pVTZ for Sc'); +INSERT INTO "basis_tab" VALUES(263,'aug-cc-pVTZ-DK','VTZ2P All-electron Douglas-Kroll Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(264,'aug-cc-pVTZ-NR','VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(265,'aug-cc-pVTZ-NR MP2 Fitting','N/A'); +INSERT INTO "basis_tab" VALUES(266,'aug-cc-pVTZ-PP Diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(267,'aug-cc-pVTZ-PP MP2 Fitting','aug-cc-pVTZ-PP/MP2Fit auxiliary basis set diffuse functions'); +INSERT INTO "basis_tab" VALUES(268,'aug-cc-pVTZ-PP-RI Diffuse','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(269,'aug-cc-pVTZ-PP','VTZPD Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(270,'aug-cc-pVTZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(271,'aug-cc-pVTZ-RI diffuse','N/A'); +INSERT INTO "basis_tab" VALUES(272,'aug-cc-pVTZ_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVnZ orbital basis sets'); +INSERT INTO "basis_tab" VALUES(273,'aug-cc-pwCV5Z-DK','error in tight CV s functions for Fe aug-cc-pwCV5Z-DK'); +INSERT INTO "basis_tab" VALUES(274,'aug-cc-pwCV5Z','5Z4P Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(275,'aug-cc-pwCV5Z-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCV5Z-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(276,'aug-cc-pVTZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pVTZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(277,'aug-cc-pwCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(278,'aug-cc-pwCV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(279,'aug-cc-pwCV5Z-NR','V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(280,'aug-cc-pwCVDZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVDZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(281,'aug-cc-pwCVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(282,'aug-cc-pwCVQZ','QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(283,'aug-cc-pwCVQZ-DK','VQZPD All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(284,'aug-cc-pwCVQZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVQZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(285,'aug-cc-pwCVQZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(286,'aug-cc-pwCVQZ-NR','VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(287,'aug-cc-pwCVTZ','TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms'); +INSERT INTO "basis_tab" VALUES(288,'aug-cc-pwCVTZ-NR MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVTZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(289,'aug-cc-pwCVTZ-NR','VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(290,'aug-cc-pwCVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(291,'aug-cc-pwCVTZ-PP MP2 Fitting','MP2 auxiliary basis for use with aug-cc-pwCVTZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(292,'aug-cc-pwCVTZ-PP_OPTRI','CABS RI basis sets for F12 matched to aug-cc-pwCVTZ-PP orbital basis sets'); +INSERT INTO "basis_tab" VALUES(293,'aug-mcc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(294,'aug-mcc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(295,'aug-mcc-pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(296,'aug-mcc-pV8Z','V8Z7P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(297,'aug-mcc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(298,'aug-mcc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(299,'aug-pV7Z Diffuse','1D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(300,'aug-pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(301,'aug-pc-0','N/A'); +INSERT INTO "basis_tab" VALUES(302,'aug-pc-2','N/A'); +INSERT INTO "basis_tab" VALUES(303,'aug-pc-4','N/A'); +INSERT INTO "basis_tab" VALUES(304,'aug-pcJ-0','N/A'); +INSERT INTO "basis_tab" VALUES(305,'aug-pc-1','N/A'); +INSERT INTO "basis_tab" VALUES(306,'aug-pcJ-0_2006','N/A'); +INSERT INTO "basis_tab" VALUES(307,'aug-pcJ-1','N/A'); +INSERT INTO "basis_tab" VALUES(308,'aug-pcJ-1_2006','N/A'); +INSERT INTO "basis_tab" VALUES(309,'aug-pc-3','N/A'); +INSERT INTO "basis_tab" VALUES(310,'aug-pcJ-2','N/A'); +INSERT INTO "basis_tab" VALUES(311,'aug-pcJ-2_2006','N/A'); +INSERT INTO "basis_tab" VALUES(312,'aug-pcJ-3','N/A'); +INSERT INTO "basis_tab" VALUES(313,'aug-pcJ-3_2006','N/A'); +INSERT INTO "basis_tab" VALUES(314,'aug-pcJ-4','N/A'); +INSERT INTO "basis_tab" VALUES(315,'aug-pcS-0','N/A'); +INSERT INTO "basis_tab" VALUES(316,'aug-pcS-2','N/A'); +INSERT INTO "basis_tab" VALUES(317,'aug-pcS-1','N/A'); +INSERT INTO "basis_tab" VALUES(318,'aug-pcJ-4_2006','N/A'); +INSERT INTO "basis_tab" VALUES(319,'aug-pcS-3','N/A'); +INSERT INTO "basis_tab" VALUES(320,'aug-pcS-4','N/A'); +INSERT INTO "basis_tab" VALUES(321,'aug-pcSseg-0','N/A'); +INSERT INTO "basis_tab" VALUES(322,'aug-pcSseg-1','N/A'); +INSERT INTO "basis_tab" VALUES(323,'aug-pcSseg-3','N/A'); +INSERT INTO "basis_tab" VALUES(324,'aug-pcSseg-2','N/A'); +INSERT INTO "basis_tab" VALUES(325,'aug-pcseg-0','Valence Double Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(326,'aug-pcSseg-4','N/A'); +INSERT INTO "basis_tab" VALUES(327,'aug-pcseg-1','Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(328,'aug-pcseg-2','Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(329,'aug-pcseg-3','Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(330,'cc-pCV5Z0','V5Z4P Valence Quintuple Zeta + Tight s and p functions'); +INSERT INTO "basis_tab" VALUES(331,'aug-pcseg-4','Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(332,'cc-pCV6Z(old)','6Z5P Sextuple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(333,'cc-pCV6Z','correlation consistent core-valence sextuple-zeta basis sets for Al-Ar'); +INSERT INTO "basis_tab" VALUES(334,'cc-pCV5Z','N/A'); +INSERT INTO "basis_tab" VALUES(335,'cc-pCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(336,'cc-pCVDZ(old)','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(337,'cc-pCVDZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(338,'cc-pCVDZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(339,'cc-pCVQZ','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(340,'cc-pCVQZ(old)','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(341,'cc-pCVQZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(342,'cc-pCVQZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(343,'cc-pCVTZ','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(344,'cc-pCVTZ(old)','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(345,'cc-pCVTZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(346,'cc-pCVTZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pCVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(347,'cc-pV(5+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(348,'cc-pV(5+d)Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(349,'cc-pV(6+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(350,'cc-pV(6+d)Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(351,'cc-pV(D+d)Z','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(352,'cc-pV(D+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(353,'cc-pV(Q+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(354,'cc-pV(Q+d)Z','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(355,'cc-pV(T+d)Z','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(356,'cc-pV(T+d)Z+','cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.'); +INSERT INTO "basis_tab" VALUES(357,'cc-pV(T+d)Z-DK','tight-d cc-pV(T+d)Z-DK for Al-Ar'); +INSERT INTO "basis_tab" VALUES(358,'cc-pV(T+d)Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(359,'cc-pV5Z(fi/sf/fw)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(360,'cc-pV5Z(fi/sf/sc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(361,'cc-pV5Z(pt/sf/fw)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(362,'cc-pV5Z(fi/sf/lc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(363,'cc-pV5Z(pt/sf/lc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(364,'cc-pV5Z','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(365,'cc-pV5Z(pt/sf/sc)','V5Z4P Relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(366,'cc-pV5Z-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pV5Z-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(367,'cc-pV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(368,'cc-pV5Z-PP','cc-pV5Z-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(369,'cc-pV5Z-NR','5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(370,'cc-pV5Z-DK','V5Z4P Douglas-Kroll Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(371,'cc-pV5Z-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(372,'cc-pV5Z-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(373,'cc-pV5Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(374,'cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(375,'cc-pV8Z','V7Z6P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(376,'cc-pV6Z-RI','N/A'); +INSERT INTO "basis_tab" VALUES(377,'cc-pV9Z','V7Z6P Valence Octuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(378,'cc-pVDZ','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(379,'cc-pVDZ(fi/sf/fw)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(380,'cc-pVDZ(fi/sf/lc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(381,'cc-pVDZ(fi/sf/sc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(382,'cc-pVDZ(pt/sf/lc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(383,'cc-pVDZ(pt/sf/fw)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(384,'cc-pVDZ(pt/sf/sc)','VDZP Relativistic Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(385,'cc-pVDZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(386,'cc-pVDZ(seg-opt)','VDZP Valence Double Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(387,'cc-pVDZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(388,'cc-pVDZ-PP','cc-pVDZ-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(389,'cc-pVDZ-DK','VDZP Douglas-Kroll Valence Double Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(390,'cc-pVDZ-PP MP2 Fitting','cc-pVDZ-PP MP2 Fitting'); +INSERT INTO "basis_tab" VALUES(391,'cc-pVDZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(392,'cc-pVDZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(393,'cc-pVDZ-fit2-1','VDZP RI-MP2 double zeta fitting basis set'); +INSERT INTO "basis_tab" VALUES(394,'cc-pVDZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(395,'cc-pVQZ(pt/sf/fw)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(396,'cc-pVQZ(fi/sf/lc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(397,'cc-pVQZ(fi/sf/fw)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(398,'cc-pVQZ(fi/sf/sc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(399,'cc-pVQZ(pt/sf/lc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(400,'cc-pVQZ','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(401,'cc-pVQZ(seg-opt)','VQZ3P Valence Quadruple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(402,'cc-pVQZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(403,'cc-pVQZ(pt/sf/sc)','VQZ3P Relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(404,'cc-pVQZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(405,'cc-pVQZ-DK','VQZ3P Douglas-Kroll Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(406,'cc-pVQZ-NR','QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(407,'cc-pVQZ-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pVQZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(408,'cc-pVQZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(409,'cc-pVQZ-PP MP2 Fitting','MP2 auxiliary basis set for use with cc-pVQZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(410,'cc-pVQZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(411,'cc-pVQZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(412,'cc-pVQZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(413,'cc-pVTZ','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(414,'cc-pVTZ MP2 Fitting','MP2 auxiliary basis to be used with cc-pVTZ-NR AO basis'); +INSERT INTO "basis_tab" VALUES(415,'cc-pVTZ(fi/sf/fw)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(416,'cc-pVTZ(fi/sf/lc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(417,'cc-pVTZ(fi/sf/sc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(418,'cc-pVTZ(pt/sf/fw)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(419,'cc-pVTZ(pt/sf/lc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(420,'cc-pVTZ+','cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.'); +INSERT INTO "basis_tab" VALUES(421,'cc-pVTZ(pt/sf/sc)','VTZ2P Relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(422,'cc-pVTZ-F12','correlation consistent F12 basis sets'); +INSERT INTO "basis_tab" VALUES(423,'cc-pVTZ-F12_OPTRI','CABS RI basis sets for F12 matched to cc-pVnZ-F12 orbital basis sets'); +INSERT INTO "basis_tab" VALUES(424,'cc-pVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(425,'cc-pVTZ(seg-opt)','VTZ2P Valence Triple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(426,'cc-pVTZ-PP','cc-pVTZ-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(427,'cc-pVTZ-NR','TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(428,'cc-pVTZ-PP MP2 Fitting','cc-pVTZ-PP MP2 Fitting auxiliary basis set'); +INSERT INTO "basis_tab" VALUES(429,'cc-pwCV5Z Core Set','V5Z4P Valence Quintuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(430,'cc-pVTZ-fit2-1','VTZP RI-MP2 triple zeta fitting basis set'); +INSERT INTO "basis_tab" VALUES(431,'cc-pVTZ-PP-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(432,'cc-pwCV5Z','5Z4P Quintuple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(433,'cc-pVTZ-RI','N/A'); +INSERT INTO "basis_tab" VALUES(434,'cc-pVTZ-PP-new','N/A'); +INSERT INTO "basis_tab" VALUES(435,'cc-pwCV5Z Tight','4T Tight Functions'); +INSERT INTO "basis_tab" VALUES(436,'cc-pwCV5Z-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(437,'cc-pwCV5Z-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCV5Z-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(438,'cc-pwCV5Z-PP','cc-pwCV5Z-PP for Hf - Pt'); +INSERT INTO "basis_tab" VALUES(439,'cc-pwCV5Z-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(440,'cc-pwCV5Z-NR','5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(441,'cc-pwCV5Z-DK','5Z4P All-electron Douglas-Kroll Core-Valence Quintuple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(442,'cc-pwCVDZ Tight','1T Tight Functions'); +INSERT INTO "basis_tab" VALUES(443,'cc-pwCVDZ','DZP Double Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(444,'cc-pwCVDZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(445,'cc-pwCVDZ-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVDZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(446,'cc-pwCVDZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(447,'cc-pwCVDZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(448,'cc-pwCVQZ Tight','3T Tight Functions'); +INSERT INTO "basis_tab" VALUES(449,'cc-pwCVQZ','QZ3P Quadruple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(450,'cc-pwCVQZ-DK','QZ3P All-electron Douglas-Kroll Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(451,'cc-pwCVQZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(452,'cc-pwCVQZ-PP','N/A'); +INSERT INTO "basis_tab" VALUES(453,'cc-pwCVQZ-PP MP2 Fitting','cc-pwCVQZ-PP MP2 fitting auxiliary basis set'); +INSERT INTO "basis_tab" VALUES(454,'cc-pwCVQZ-NR','QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(455,'cc-pwCVQZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(456,'cc-pwCVTZ Tight','2T Tight Functions'); +INSERT INTO "basis_tab" VALUES(457,'cc-pwCVTZ','TZ2P Triple Zeta + Polarization + Tight Core'); +INSERT INTO "basis_tab" VALUES(458,'cc-pwCVTZ-NR MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVTZ-NR AO basis set'); +INSERT INTO "basis_tab" VALUES(459,'cc-pwCVTZ-PP MP2 Fitting','MP2 auxiliary basis for use with cc-pwCVTZ-PP AO basis set'); +INSERT INTO "basis_tab" VALUES(460,'cc-pwCVTZ-RI tight','N/A'); +INSERT INTO "basis_tab" VALUES(461,'cc-pwCVTZ-RI','auxiliary basis sets for for second-order correlation methods using the resolution-of-the-identity approximation for electron repulsion integrals (RI-MP2, RI-CC2, RI-CIS(D), RI-ADC(2),...)'); +INSERT INTO "basis_tab" VALUES(462,'cc-pwCVTZ-NR','TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization'); +INSERT INTO "basis_tab" VALUES(463,'cc-pwCVTZ-DK','N/A'); +INSERT INTO "basis_tab" VALUES(464,'ccJ-pV5Z','augmented quintuple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(465,'ccJ-pVDZ','augmented double zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(466,'ccJ-pVQZ','augmented quadruple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(467,'ccJ-pVTZ','augmented triple zeta Dunning basis sets optimized for spin-spin coupling constants'); +INSERT INTO "basis_tab" VALUES(468,'ccemd-2','N/A'); +INSERT INTO "basis_tab" VALUES(469,'ccemd-3','The ccemd-3 basis set'); +INSERT INTO "basis_tab" VALUES(470,'coemd-2','N/A'); +INSERT INTO "basis_tab" VALUES(471,'coemd-4','Basis set for computing moments of the electron momentum density at a 10^-4 relative accuracy'); +INSERT INTO "basis_tab" VALUES(472,'d-aug-cc-pV5Z Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(473,'coemd-ref','CBS limit basis set for computing moments of the electron momentum density'); +INSERT INTO "basis_tab" VALUES(474,'d-aug-cc-pV5Z','V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(475,'coemd-3','Basis set for computing moments of the electron momentum density at a 10^-3 relative accuracy'); +INSERT INTO "basis_tab" VALUES(476,'d-aug-cc-pV6Z Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(477,'d-aug-cc-pV6Z','V6Z5P Valence Sextuple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(478,'d-aug-cc-pVDZ','VDZ2PD Valence Double Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(479,'d-aug-cc-pVDZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(480,'d-aug-cc-pVQZ','VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(481,'d-aug-cc-pVQZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(482,'d-aug-cc-pVTZ Diffuse','2D Diffuse Functions'); +INSERT INTO "basis_tab" VALUES(483,'d-aug-cc-pVTZ','VTZ2PD Valence Triple Zeta + Polarization + Diffuse'); +INSERT INTO "basis_tab" VALUES(484,'dhf-SV(P)','N/A'); +INSERT INTO "basis_tab" VALUES(485,'dhf-SVP','N/A'); +INSERT INTO "basis_tab" VALUES(486,'dhf-QZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(487,'dhf-QZVP','N/A'); +INSERT INTO "basis_tab" VALUES(488,'dhf-TZVP','N/A'); +INSERT INTO "basis_tab" VALUES(489,'jareds cc-pVDZ','N/A'); +INSERT INTO "basis_tab" VALUES(490,'dhf-TZVPP','N/A'); +INSERT INTO "basis_tab" VALUES(491,'jul-cc-pV(D+d)Z','jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(492,'jul-cc-pV(T+d)Z','jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(493,'jun-cc-pV(D+d)Z','jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(494,'jul-cc-pV(Q+d)Z','jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(495,'jun-cc-pV(Q+d)Z','jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.'); +INSERT INTO "basis_tab" VALUES(496,'jun-cc-pV(T+d)Z','jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(497,'kr-augccpvqz','kr-augccpvqz'); +INSERT INTO "basis_tab" VALUES(498,'m6-31G*','Improved 6-31G* basis set for first-row transition metals'); +INSERT INTO "basis_tab" VALUES(499,'m6-31G','Improved 6-31G basis set for first-row transition metals'); +INSERT INTO "basis_tab" VALUES(500,'maug-cc-pV(D+d)Z','maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.'); +INSERT INTO "basis_tab" VALUES(501,'maug-cc-pV(T+d)Z','Minimally augmented cc-pV(T+d)Z'); +INSERT INTO "basis_tab" VALUES(502,'maug-cc-pV(Q+d)Z','maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.'); +INSERT INTO "basis_tab" VALUES(503,'maug-cc-pVDZ','maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.'); +INSERT INTO "basis_tab" VALUES(504,'maug-cc-pVQZ','maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ'); +INSERT INTO "basis_tab" VALUES(505,'maug-cc-pVTZ','maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.'); +INSERT INTO "basis_tab" VALUES(506,'may-cc-pV(Q+d)Z','may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(507,'may-cc-pV(T+d)Z','may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers'); +INSERT INTO "basis_tab" VALUES(508,'pSBKJC','Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities'); +INSERT INTO "basis_tab" VALUES(509,'modified LANL2DZ','transition-metal LANL2DZ basis sets including optimized outer p functions'); +INSERT INTO "basis_tab" VALUES(510,'pV6Z','V6Z5P Valence Sextuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(511,'pc-0','N/A'); +INSERT INTO "basis_tab" VALUES(512,'pV7Z','V7Z6P Valence Septuple Zeta + Polarization on All Atoms'); +INSERT INTO "basis_tab" VALUES(513,'pc-1','N/A'); +INSERT INTO "basis_tab" VALUES(514,'pc-2','N/A'); +INSERT INTO "basis_tab" VALUES(515,'pc-3','N/A'); +INSERT INTO "basis_tab" VALUES(516,'pcJ-0','N/A'); +INSERT INTO "basis_tab" VALUES(517,'pcJ-0_2006','N/A'); +INSERT INTO "basis_tab" VALUES(518,'pc-4','N/A'); +INSERT INTO "basis_tab" VALUES(519,'pcJ-1','N/A'); +INSERT INTO "basis_tab" VALUES(520,'pcJ-1_2006','N/A'); +INSERT INTO "basis_tab" VALUES(521,'pcJ-2','N/A'); +INSERT INTO "basis_tab" VALUES(522,'pcJ-2_2006','N/A'); +INSERT INTO "basis_tab" VALUES(523,'pcJ-3','N/A'); +INSERT INTO "basis_tab" VALUES(524,'pcJ-3_2006','N/A'); +INSERT INTO "basis_tab" VALUES(525,'pcJ-4','N/A'); +INSERT INTO "basis_tab" VALUES(526,'pcS-0','N/A'); +INSERT INTO "basis_tab" VALUES(527,'pcJ-4_2006','N/A'); +INSERT INTO "basis_tab" VALUES(528,'pcS-1','N/A'); +INSERT INTO "basis_tab" VALUES(529,'pcS-2','N/A'); +INSERT INTO "basis_tab" VALUES(530,'pcSseg-0','N/A'); +INSERT INTO "basis_tab" VALUES(531,'pcS-3','N/A'); +INSERT INTO "basis_tab" VALUES(532,'pcS-4','N/A'); +INSERT INTO "basis_tab" VALUES(533,'pcSseg-2','N/A'); +INSERT INTO "basis_tab" VALUES(534,'pcSseg-1','N/A'); +INSERT INTO "basis_tab" VALUES(535,'pcSseg-3','N/A'); +INSERT INTO "basis_tab" VALUES(536,'pcemd-2','The pcemd-2 basis set'); +INSERT INTO "basis_tab" VALUES(537,'pcemd-3','N/A'); +INSERT INTO "basis_tab" VALUES(538,'pcseg-0','Valence Double Zeta, DFT optimized'); +INSERT INTO "basis_tab" VALUES(539,'pcemd-4','The pcemd-4 basis set'); +INSERT INTO "basis_tab" VALUES(540,'pcSseg-4','N/A'); +INSERT INTO "basis_tab" VALUES(541,'pcseg-1','Polarized Valence Double Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(542,'s3-21G','Spin-state corrected 3-21G basis set'); +INSERT INTO "basis_tab" VALUES(543,'s3-21G*','Spin-state corrected 3-21G* basis set'); +INSERT INTO "basis_tab" VALUES(544,'pcseg-2','Polarized Valence Triple Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(545,'pcseg-4','Polarized Valence Pentuble Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(546,'s6-31G*','Spin-state corrected 6-31G* basis set'); +INSERT INTO "basis_tab" VALUES(547,'pcseg-3','Polarized Valence Quadruple Zeta, DFT Optimized'); +INSERT INTO "basis_tab" VALUES(548,'un-pcemd-ref','The un-pcemd-ref basis set'); +INSERT INTO "basis_tab" VALUES(549,'un-ccemd-ref','The un-ccemd-ref basis set'); +INSERT INTO "basis_tab" VALUES(550,'s6-31G','Spin-state corrected 6-31G basis set'); +CREATE TABLE data_tab( + basis_id INTEGER, + elt TEXT, + data TEXT, + FOREIGN KEY(basis_id) + REFERENCES basis_tab(basis_id) + ); +INSERT INTO "data_tab" VALUES(1,'Na','SODIUM +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Mg','MAGNESIUM +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Al','ALUMINUM +D 1 + 1 0.3250000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Si','SILICON +D 1 + 1 0.4500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'P','PHOSPHORUS +D 1 + 1 0.5500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'S','SULFUR +D 1 + 1 0.6500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Cl','CHLORINE +D 1 + 1 0.7500000 1.0000000'); +INSERT INTO "data_tab" VALUES(1,'Ar','ARGON +D 1 + 1 0.8500000 1.0000000'); +INSERT INTO "data_tab" VALUES(2,'H','HYDROGEN +S 2 + 1 13.01072961 0.13140985 + 2 1.96226117 0.92113973 +S 2 + 1 0.44453873 0.52276833 + 2 0.12194975 0.54767537'); +INSERT INTO "data_tab" VALUES(2,'He','HELIUM +S 2 + 1 38.35494849 0.14069699 + 2 5.76890973 0.91521787 +S 2 + 1 1.23994099 0.51813571 + 2 0.29757820 0.56557984'); +INSERT INTO "data_tab" VALUES(2,'Li','LITHIUM +S 4 + 1 6.22125269 0.78078507 + 2 22.26326619 0.24241842 + 3 97.91236393 0.05071977 + 4 651.92839884 0.00665110 +L 2 + 1 0.63321114 0.44939164 0.97820115 + 2 1.93174060 0.60321101 0.03119495 +L 2 + 1 0.07245156 0.50531424 0.56074416 + 2 0.02810692 0.53432442 0.50410730'); +INSERT INTO "data_tab" VALUES(2,'Be','BERYLLIUM +S 4 + 1 1281.42397277 0.00638749 + 2 192.45605825 0.04892235 + 3 43.77835437 0.23614153 + 4 12.28075755 0.78695107 +L 2 + 1 3.86052205 0.58292539 0.04905946 + 2 1.28861524 0.46864909 0.96511292 +L 2 + 1 0.18032110 0.47475993 0.65568982 + 2 0.05908650 0.57855155 0.42762693'); +INSERT INTO "data_tab" VALUES(2,'B','BORON +S 4 + 1 14.79897262 0.77662984 + 2 53.13843475 0.24686659 + 3 233.85790611 0.05163985 + 4 1556.51868555 0.00681146 +L 2 + 1 4.57294690 0.73186174 0.21300003 + 2 1.46513514 0.31450844 0.84277253 +L 2 + 1 0.39518725 0.41196632 0.52135350 + 2 0.11158418 0.65194061 0.58750765'); +INSERT INTO "data_tab" VALUES(2,'C','CARBON +S 4 + 1 2324.66403640 0.00663675 + 2 349.22183834 0.05032142 + 3 79.30064261 0.24296909 + 4 22.00625885 0.78100128 +L 2 + 1 2.03555827 0.29772524 0.83312648 + 2 6.70420429 0.75088759 0.23076135 +L 2 + 1 0.16609441 0.62020310 0.56506972 + 2 0.59447987 0.44649554 0.54578458'); +INSERT INTO "data_tab" VALUES(2,'N','NITROGEN +S 4 + 1 3386.19941553 0.00641147 + 2 508.59363913 0.04868181 + 3 115.40912068 0.23762421 + 4 31.91269701 0.78678387 +L 2 + 1 2.83669640 0.30406025 0.83511465 + 2 9.60715253 0.74721161 0.23127996 +L 2 + 1 0.23256375 0.60843918 0.55262789 + 2 0.84088243 0.45976217 0.55978358'); +INSERT INTO "data_tab" VALUES(2,'O','OXYGEN +S 4 + 1 4530.85789482 0.00629477 + 2 680.44844407 0.04781525 + 3 154.30182625 0.23478343 + 4 42.51652760 0.78995730 +L 2 + 1 12.66325987 0.75787199 0.23116747 + 2 3.61036077 0.29493484 0.83821981 +L 2 + 1 1.07505981 0.51349540 0.56437073 + 2 0.29132961 0.55805188 0.55109873'); +INSERT INTO "data_tab" VALUES(2,'F','FLUORINE +S 4 + 1 5968.40531277 0.00615808 + 2 896.22492628 0.04681854 + 3 203.09522485 0.23139253 + 4 55.77547708 0.79364873 +L 2 + 1 4.60278108 0.29709745 0.84129192 + 2 16.46243652 0.75737271 0.22935227 +L 2 + 1 0.36375539 0.53531867 0.54746365 + 2 1.36409288 0.53794985 0.57040224'); +INSERT INTO "data_tab" VALUES(2,'Ne','NEON +S 4 + 1 7685.45939082 0.79717471 + 2 1153.90851265 0.22813533 + 3 261.31379877 0.04587396 + 4 71.53455115 0.00602839 +L 2 + 1 20.94394754 0.75329552 0.22718062 + 2 5.78220492 0.30276279 0.84402536 +L 2 + 1 1.70420037 0.54844461 0.57537507 + 2 0.44903774 0.52597488 0.54426066'); +INSERT INTO "data_tab" VALUES(2,'Na','SODIUM +S 4 + 1 59005.87155763 0.00473939 + 2 8843.17387951 0.03779888 + 3 2008.73059640 0.19013983 + 4 561.94736148 0.83239318 +L 4 + 1 176.57226717 0.12269887 0.01362284 + 2 60.11032461 0.31677325 0.05599760 + 3 21.95871851 0.47071062 0.24587058 + 4 8.29021291 0.20968897 0.77166316 +L 3 + 1 3.13691110 0.15878594 0.40992238 + 2 1.16235250 0.70831804 0.48327929 + 3 0.41713128 0.18687630 0.24777554 +L 1 + 1 0.04160676 1.0000000 1.0000000'); +INSERT INTO "data_tab" VALUES(2,'Mg','MAGNESIUM +S 4 + 1 72842.35243521 0.00470575 + 2 10916.45507428 0.03764326 + 3 2479.23513566 0.18879433 + 4 692.83977420 0.83367701 +L 4 + 1 217.09037882 0.11888710 0.01331108 + 2 73.67846021 0.31134881 0.05554740 + 3 26.88307904 0.47172841 0.24610458 + 4 10.17580589 0.21783346 0.77153877 +L 3 + 1 3.88805740 0.14535014 0.42846748 + 2 1.48421463 0.72669529 0.48100724 + 3 0.56453065 0.17444781 0.21798770 +L 1 + 1 0.07083222 1.0000000 1.0000000'); +INSERT INTO "data_tab" VALUES(2,'Al','ALUMINUM +S 4 + 1 62847.68542369 0.00475706 + 2 9420.16948493 0.03784895 + 3 2138.10104481 0.19058192 + 4 595.28581279 0.83227640 +L 4 + 1 184.47770208 0.17034259 0.01483406 + 2 61.57337332 0.40729042 0.05880090 + 3 22.14917918 0.44731093 0.26515058 + 4 7.84435316 0.08860339 0.75969233 +L 2 + 1 2.84554383 0.57185919 0.63633007 + 2 1.02702844 0.47324522 0.43521388 +L 2 + 1 0.19997297 0.45592907 0.48344484 + 2 0.06422400 0.59864031 0.60579422'); +INSERT INTO "data_tab" VALUES(2,'Si','SILICON +S 4 + 1 77268.41073923 0.00471727 + 2 11581.04064378 0.03765241 + 3 2628.14424648 0.18908175 + 4 731.10993167 0.83369708 +L 4 + 1 226.12652055 0.16102878 0.01431625 + 2 75.34502197 0.39416686 0.05813094 + 3 27.09086423 0.45783226 0.26284309 + 4 9.68420613 0.10169375 0.76124411 +L 2 + 1 3.56305299 0.53341058 0.63975798 + 2 1.32109381 0.50987761 0.42806093 +L 2 + 1 0.29548054 0.44214995 0.51462114 + 2 0.09299312 0.61371257 0.57844461'); +INSERT INTO "data_tab" VALUES(2,'P','PHOSPHORUS +S 4 + 1 92357.70879877 0.00468580 + 2 13842.04110935 0.03749475 + 3 3140.72424901 0.18789116 + 4 872.93283981 0.83483671 +L 4 + 1 269.41958607 0.15518186 0.01395191 + 2 89.58495929 0.38606128 0.05772958 + 3 32.18731171 0.46394981 0.26158571 + 4 11.57634306 0.11013903 0.76203850 +L 2 + 1 4.30278928 0.51349477 0.64778594 + 2 1.62972925 0.52807824 0.41681222 +L 2 + 1 0.40064094 0.43505843 0.53813549 + 2 0.12553218 0.62090850 0.55590096'); +INSERT INTO "data_tab" VALUES(2,'S','SULFUR +S 4 + 1 105207.77721164 0.00466626 + 2 15767.60700913 0.03738270 + 3 3576.84913332 0.18716417 + 4 992.96958124 0.83557729 +L 4 + 1 305.54462944 0.15631361 0.01389503 + 2 101.24885897 0.39007346 0.05812291 + 3 36.31918553 0.46274983 0.26323355 + 4 13.06567166 0.10572295 0.76040208 +L 2 + 1 4.87714887 0.54226236 0.67449592 + 2 1.87944449 0.49786071 0.38608298 +L 2 + 1 0.49984510 0.47845866 0.56494619 + 2 0.15195999 0.58160802 0.53338470'); +INSERT INTO "data_tab" VALUES(2,'Cl','CHLORINE +S 4 + 1 117980.86046310 0.00465032 + 2 17681.61590091 0.03728028 + 3 4010.11959383 0.18659505 + 4 1111.87202959 0.83618135 +L 4 + 1 341.05747400 0.15885258 0.01388550 + 2 112.60380446 0.39651064 0.05867183 + 3 40.31473566 0.45992126 0.26517685 + 4 14.48710148 0.09890034 0.75855829 +L 2 + 1 5.41737647 0.58368081 0.70526712 + 2 2.10703882 0.45514756 0.35157984 +L 2 + 1 0.60311140 0.50916680 0.59206431 + 2 0.18190769 0.55215437 0.50682259'); +INSERT INTO "data_tab" VALUES(2,'Ar','ARGON +S 4 + 1 131046.47324332 0.00463624 + 2 19639.52538669 0.03718266 + 3 4453.13641931 0.18611062 + 4 1233.16552904 0.83671117 +L 4 + 1 377.07378686 0.16190511 0.01388563 + 2 124.03617925 0.40375525 0.05929867 + 3 44.31532406 0.45627568 0.26703142 + 4 15.90074003 0.09149139 0.75679618 +L 2 + 1 5.94816287 0.63044981 0.73716507 + 2 2.31389200 0.40707137 0.31637208 +L 2 + 1 0.70740511 0.47773574 0.61939692 + 2 0.21416492 0.52488802 0.53618685'); +INSERT INTO "data_tab" VALUES(3,'Na','SODIUM +S 3 + 1 547.6130000 0.0674911 + 2 82.0678000 0.3935050 + 3 17.6917000 0.6656050 +L 3 + 1 17.5407000 -0.1119370 0.1282330 + 2 3.7939800 0.2546540 0.4715330 + 3 0.9064410 0.8444170 0.6042730 +L 2 + 1 0.5018240 -0.2196600 0.0090665 + 2 0.0609458 1.0891200 0.9972020 +L 1 + 1 0.0244349 1.0000000 1.0000000 +L 1 + 1 0.0076000 1.0000000 1.0000000 +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(3,'Mg','MAGNESIUM +S 3 + 1 652.8410000 0.0675982 + 2 98.3805000 0.3917780 + 3 21.2996000 0.6666610 +L 3 + 1 23.3727000 -0.1102460 0.1210140 + 2 5.1995300 0.1841190 0.4628100 + 3 1.3150800 0.8963990 0.6069070 +L 2 + 1 0.6113490 -0.3611010 0.0242633 + 2 0.1418410 1.2150500 0.9866730 +L 1 + 1 0.0464011 1.0000000 1.0000000 +L 1 + 1 0.0146000 1.0000000 1.0000000 +D 1 + 1 0.1750000 1.0000000'); +INSERT INTO "data_tab" VALUES(3,'Al','ALUMINUM +S 3 + 1 775.7370000 0.0668347 + 2 116.9520000 0.3890610 + 3 25.3326000 0.6694680 +L 3 + 1 29.4796000 -0.1079020 0.1175740 + 2 6.6331400 0.1462450 0.4611740 + 3 1.7267500 0.9237300 0.6055350 +L 2 + 1 0.9461600 -0.3203270 0.0519383 + 2 0.2025060 1.1841200 0.9726600 +L 1 + 1 0.0639088 1.0000000 1.0000000 +L 1 + 1 0.0318000 1.0000000 1.0000000 +D 1 + 1 0.3250000 1.0000000'); +INSERT INTO "data_tab" VALUES(3,'Si','SILICON +S 3 + 1 910.6550000 0.0660823 + 2 137.3360000 0.3862290 + 3 29.7601000 0.6723800 +L 3 + 1 36.6716000 -0.1045110 0.1133550 + 2 8.3172900 0.1074100 0.4575780 + 3 2.2164500 0.9514460 0.6074270 +L 2 + 1 1.0791300 -0.3761080 0.0671030 + 2 0.3024220 1.2516500 0.9568830 +L 1 + 1 0.0933392 1.0000000 1.0000000 +L 1 + 1 0.0331000 1.0000000 1.0000000 +D 1 + 1 0.4500000 1.0000000'); +INSERT INTO "data_tab" VALUES(3,'P','PHOSPHORUS +S 3 + 1 1054.9000000 0.0655410 + 2 159.1950000 0.3840360 + 3 34.5304000 0.6745410 +L 3 + 1 44.2866000 -0.1021300 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1.0000000 +P 6 + 1 4325.3814000 0.0001410 + 2 1002.3283000 0.0012200 + 3 312.0385000 0.0060510 + 4 110.7381000 0.0173430 + 5 32.1423000 0.0894980 + 6 20.4345000 -0.1382630 +P 1 + 1 14.4416000 1.0000000 +P 1 + 1 6.0350000 1.0000000 +P 1 + 1 3.0020000 1.0000000 +P 1 + 1 1.3324000 1.0000000 +P 1 + 1 0.6127000 1.0000000 +P 1 + 1 0.2627000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 454.4404000 0.0010650 + 2 137.4123000 0.0087540 + 3 52.6936000 0.0358960 + 4 22.6037000 0.0768480 + 5 8.7808000 0.2922730 + 6 4.3752000 0.4570920 +D 1 + 1 2.1022000 1.0000000 +D 1 + 1 0.9073000 1.0000000 +D 1 + 1 0.3172000 1.0000000 +D 1 + 1 0.0975000 1.0000000 +F 5 + 1 136.4678000 0.0052300 + 2 49.5692000 0.0484490 + 3 22.2471000 0.1562080 + 4 10.1359000 0.2823840 + 5 4.6186000 0.3538810 +F 1 + 1 2.0375000 1.0000000 +F 1 + 1 0.8343000 1.0000000 +F 1 + 1 0.2979000 1.0000000 +G 4 + 1 22.2471000 0.0461140 + 2 10.1359000 0.1407940 + 3 4.6186000 0.3015210 + 4 2.0375000 0.4798700 +G 1 + 1 0.8343000 1.0000000 +G 1 + 1 0.2979000 1.0000000'); +INSERT INTO "data_tab" VALUES(NULL,'Er','ERBIUM +S 5 + 1 89904.8350000 0.0000630 + 2 13532.8740000 0.0004730 + 3 3087.3042000 0.0022540 + 4 870.1876000 0.0067060 + 5 263.4262000 0.0108820 +S 1 + 1 52.4141000 1.0000000 +S 1 + 1 37.4387000 1.0000000 +S 1 + 1 18.9300000 1.0000000 +S 1 + 1 4.6293000 1.0000000 +S 1 + 1 2.3028000 1.0000000 +S 1 + 1 0.8646000 1.0000000 +S 1 + 1 0.3661000 1.0000000 +S 1 + 1 0.0605000 1.0000000 +S 1 + 1 0.0247000 1.0000000 +P 6 + 1 3801.9737000 0.0002010 + 2 896.7217000 0.0016420 + 3 286.4247000 0.0074820 + 4 104.4943000 0.0193030 + 5 31.1565000 0.1082750 + 6 20.3323000 -0.2083700 +P 1 + 1 14.4517000 1.0000000 +P 1 + 1 6.0524000 1.0000000 +P 1 + 1 3.0043000 1.0000000 +P 1 + 1 1.3278000 1.0000000 +P 1 + 1 0.6093000 1.0000000 +P 1 + 1 0.2629000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 456.0008000 0.0014180 + 2 138.1523000 0.0115860 + 3 53.2044000 0.0468490 + 4 22.6815000 0.1040830 + 5 8.9971000 0.2884340 + 6 4.4298000 0.4498330 +D 1 + 1 2.1154000 1.0000000 +D 1 + 1 0.9092000 1.0000000 +D 1 + 1 0.3110000 1.0000000 +D 1 + 1 0.0933000 1.0000000 +F 5 + 1 137.9575000 0.0052180 + 2 49.6732000 0.0480470 + 3 22.2754000 0.1636340 + 4 10.2123000 0.2894830 + 5 4.6589000 0.3537420 +F 1 + 1 2.0551000 1.0000000 +F 1 + 1 0.8406000 1.0000000 +F 1 + 1 0.2996000 1.0000000 +G 4 + 1 22.2754000 0.0515640 + 2 10.2123000 0.1509490 + 3 4.6589000 0.3175040 + 4 2.0551000 0.4668440 +G 1 + 1 0.8406000 1.0000000 +G 1 + 1 0.2996000 1.0000000'); +INSERT INTO "data_tab" VALUES(NULL,'Tm','THULIUM +S 5 + 1 91965.7410000 0.0000560 + 2 13821.7180000 0.0004200 + 3 3143.9393000 0.0020100 + 4 882.0348000 0.0059310 + 5 261.8382000 0.0096710 +S 1 + 1 55.3108000 1.0000000 +S 1 + 1 39.5077000 1.0000000 +S 1 + 1 19.6251000 1.0000000 +S 1 + 1 4.8195000 1.0000000 +S 1 + 1 2.3954000 1.0000000 +S 1 + 1 0.8926000 1.0000000 +S 1 + 1 0.3765000 1.0000000 +S 1 + 1 0.0615000 1.0000000 +S 1 + 1 0.0250000 1.0000000 +P 6 + 1 3687.3299000 0.0002820 + 2 875.1093000 0.0022560 + 3 282.4068000 0.0099620 + 4 104.3190000 0.0247760 + 5 32.9474000 0.0981640 + 6 20.0536000 -0.1952780 +P 1 + 1 14.3240000 1.0000000 +P 1 + 1 6.1425000 1.0000000 +P 1 + 1 3.0429000 1.0000000 +P 1 + 1 1.3438000 1.0000000 +P 1 + 1 0.6140000 1.0000000 +P 1 + 1 0.2649000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 462.7563000 0.0015900 + 2 140.2688000 0.0128920 + 3 54.0389000 0.0514160 + 4 22.9937000 0.1127030 + 5 9.1744000 0.2947910 + 6 4.4985000 0.4463680 +D 1 + 1 2.1434000 1.0000000 +D 1 + 1 0.9195000 1.0000000 +D 1 + 1 0.3131000 1.0000000 +D 1 + 1 0.0934000 1.0000000 +F 5 + 1 139.4592000 0.0059800 + 2 50.4688000 0.0537360 + 3 22.6469000 0.1723870 + 4 10.3467000 0.2955520 + 5 4.7136000 0.3524380 +F 1 + 1 2.0773000 1.0000000 +F 1 + 1 0.8490000 1.0000000 +F 1 + 1 0.3023000 1.0000000 +G 4 + 1 22.6469000 0.0599650 + 2 10.3467000 0.1682440 + 3 4.7136000 0.3429470 + 4 2.0773000 0.4689910 +G 1 + 1 0.8490000 1.0000000 +G 1 + 1 0.3023000 1.0000000'); +INSERT INTO "data_tab" VALUES(NULL,'Yb','YTTERBIUM +S 5 + 1 91972.9030000 0.0000510 + 2 13787.3710000 0.0003860 + 3 3123.6135000 0.0018440 + 4 871.4754000 0.0053560 + 5 250.4630000 0.0088590 +S 1 + 1 58.2827000 1.0000000 +S 1 + 1 41.6305000 1.0000000 +S 1 + 1 20.2164000 1.0000000 +S 1 + 1 4.9972000 1.0000000 +S 1 + 1 2.4822000 1.0000000 +S 1 + 1 0.9179000 1.0000000 +S 1 + 1 0.3853000 1.0000000 +S 1 + 1 0.0614000 1.0000000 +S 1 + 1 0.0250000 1.0000000 +P 6 + 1 3731.9621000 0.0003320 + 2 888.0224000 0.0026300 + 3 287.9351000 0.0114440 + 4 107.1471000 0.0277850 + 5 35.3252000 0.0889280 + 6 19.8028000 -0.2024920 +P 1 + 1 14.1449000 1.0000000 +P 1 + 1 6.2844000 1.0000000 +P 1 + 1 3.1145000 1.0000000 +P 1 + 1 1.3827000 1.0000000 +P 1 + 1 0.6273000 1.0000000 +P 1 + 1 0.2703000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 469.7606000 0.0019840 + 2 142.6128000 0.0160130 + 3 55.1267000 0.0631530 + 4 23.4415000 0.1378000 + 5 9.4951000 0.2854980 + 6 4.5792000 0.4383090 +D 1 + 1 2.1646000 1.0000000 +D 1 + 1 0.9238000 1.0000000 +D 1 + 1 0.3107000 1.0000000 +D 1 + 1 0.0914000 1.0000000 +F 5 + 1 142.0293000 0.0059570 + 2 51.0862000 0.0531800 + 3 22.8741000 0.1780760 + 4 10.5025000 0.3006000 + 5 4.7872000 0.3503420 +F 1 + 1 2.1088000 1.0000000 +F 1 + 1 0.8609000 1.0000000 +F 1 + 1 0.3060000 1.0000000 +G 4 + 1 22.8741000 0.0642830 + 2 10.5025000 0.1740060 + 3 4.7872000 0.3434780 + 4 2.1088000 0.4308010 +G 1 + 1 0.8609000 1.0000000 +G 1 + 1 0.3060000 1.0000000'); +INSERT INTO "data_tab" VALUES(NULL,'Lu','LUTETIUM +S 5 + 1 95169.7670000 0.0000220 + 2 15488.4030000 0.0001450 + 3 3776.2335000 0.0006510 + 4 1079.0501000 0.0020380 + 5 268.9538000 0.0051270 +S 1 + 1 63.4679000 1.0000000 +S 1 + 1 45.1332000 1.0000000 +S 1 + 1 21.4568000 1.0000000 +S 1 + 1 5.3483000 1.0000000 +S 1 + 1 2.6778000 1.0000000 +S 1 + 1 1.0287000 1.0000000 +S 1 + 1 0.4408000 1.0000000 +S 1 + 1 0.0791000 1.0000000 +S 1 + 1 0.0313000 1.0000000 +P 6 + 1 4043.9748000 0.0002940 + 2 958.8771000 0.0023530 + 3 309.1220000 0.0104410 + 4 114.2203000 0.0258280 + 5 37.1091000 0.0850470 + 6 20.4579000 -0.2003710 +P 1 + 1 14.5932000 1.0000000 +P 1 + 1 6.5275000 1.0000000 +P 1 + 1 3.2448000 1.0000000 +P 1 + 1 1.4504000 1.0000000 +P 1 + 1 0.6635000 1.0000000 +P 1 + 1 0.2858000 1.0000000 +P 1 + 1 0.0800000 1.0000000 +D 6 + 1 484.5275000 0.0022860 + 2 146.6655000 0.0186290 + 3 56.3779000 0.0740880 + 4 23.6711000 0.1615540 + 5 9.4401000 0.3080910 + 6 4.3712000 0.4483340 +D 1 + 1 1.9580000 1.0000000 +D 1 + 1 0.7272000 1.0000000 +D 1 + 1 0.2460000 1.0000000 +D 1 + 1 0.0744000 1.0000000 +F 5 + 1 175.1559000 0.0041020 + 2 62.8909000 0.0390860 + 3 28.3624000 0.1470440 + 4 13.2478000 0.2710920 + 5 6.1440000 0.3456650 +F 1 + 1 2.7623000 1.0000000 +F 1 + 1 1.1574000 1.0000000 +F 1 + 1 0.4244000 1.0000000 +G 4 + 1 28.3624000 0.0479050 + 2 13.2478000 0.1501280 + 3 6.1440000 0.3229110 + 4 2.7623000 0.4444940 +G 1 + 1 1.1574000 1.0000000 +G 1 + 1 0.4244000 1.0000000'); +CREATE TABLE format_tab(format TEXT); +INSERT INTO "format_tab" VALUES('GAMESS-US'); +DELETE FROM sqlite_sequence; +INSERT INTO "sqlite_sequence" VALUES('basis_tab',550); +CREATE VIEW output_tab AS + SELECT basis_id, + name, + description, + elt, + data + FROM basis_tab + NATURAL JOIN data_tab; +COMMIT; diff --git a/install/Downloads/.gitignore b/install/Downloads/.empty similarity index 100% rename from install/Downloads/.gitignore rename to install/Downloads/.empty diff --git a/install/scripts/install_bats.sh b/install/scripts/install_bats.sh new file mode 100755 index 00000000..96ff1336 --- /dev/null +++ b/install/scripts/install_bats.sh @@ -0,0 +1,13 @@ +#!/bin/bash -x + +TARGET=bats + +function _install() +{ + cp -R ${BUILD} . || exit 1 + cd ../bin + ln -s ../install/${TARGET}/libexec/bats . || return 1 + cd - +} + +source scripts/build.sh diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh index 5c9bb89e..138251d4 100755 --- a/install/scripts/install_ocaml.sh +++ b/install/scripts/install_ocaml.sh @@ -5,16 +5,56 @@ QP_ROOT=$PWD cd - # Normal installation -PACKAGES="core cryptokit ocamlfind sexplib" +PACKAGES="core cryptokit ocamlfind sexplib ZMQ" -declare -i i -i=$(gcc -dumpversion | cut -d '.' -f 2) -if [[ i -lt 6 ]] +# Needed for ZeroMQ +export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}" +export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}" +export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}" + +# return 0 if program version is equal or greater than check version +check_version () { + if [[ $1 == $2 ]] + then + return 0 + fi + local IFS=. + local i ver1=($1) ver2=($2) + # fill empty fields in ver1 with zeros + for ((i=${#ver1[@]}; i<${#ver2[@]}; i++)) + do + ver1[i]=0 + done + for ((i=0; i<${#ver1[@]}; i++)) + do + if [[ -z ${ver2[i]} ]] + then + # fill empty fields in ver2 with zeros + ver2[i]=0 + fi + if ((10#${ver1[i]} > 10#${ver2[i]})) + then + return 1 + fi + if ((10#${ver1[i]} < 10#${ver2[i]})) + then + return 2 + fi + done + return 0 +} + + +i=$(gcc -dumpversion) + +check_version 4.6 $i +if [[ $? == 1 ]] then echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required." exit 1 fi + if [[ -d ${HOME}/.opam ]] then source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true @@ -36,7 +76,4 @@ source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l) ${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1 -rm -f ../_build/ocaml.log -exit 0 - - +rm -f ../_build/ocaml.log \ No newline at end of file diff --git a/install/scripts/install_zeromq.sh b/install/scripts/install_zeromq.sh index 9508f457..73b59019 100755 --- a/install/scripts/install_zeromq.sh +++ b/install/scripts/install_zeromq.sh @@ -14,12 +14,15 @@ function _install() cd "${BUILD}" ./configure --without-libsodium || exit 1 make -j 8 || exit 1 - rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 - cp .libs/libzmq.a "${QP_ROOT}"/lib - cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 + rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.? +# cp .libs/libzmq.a "${QP_ROOT}"/lib +# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 + cp src/.libs/libzmq.a "${QP_ROOT}"/lib + cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4 cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib cd "${QP_ROOT}"/lib - ln -s libzmq.so.5 libzmq.so +# ln -s libzmq.so.5 libzmq.so + ln -s libzmq.so.4 libzmq.so cd ${ORIG} return 0 } diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 5618a6c0..2ad52540 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -1,6 +1,7 @@ _build ezfio.ml .gitignore +Git.ml Input_auto_generated.ml Input_determinants.ml Input_hartree_fock.ml @@ -16,6 +17,8 @@ qp_edit qp_edit.ml qp_edit.native qp_print +qp_print_basis +qp_print_basis.native qp_print.native qp_run qp_run.native @@ -39,9 +42,15 @@ test_excitation test_excitation.byte test_gto test_gto.byte +test_message +test_message.byte test_mo_label test_mo_label.byte test_molecule test_molecule.byte test_point3d test_point3d.byte +test_queuing_system +test_queuing_system.byte +test_task_server +test_task_server.byte diff --git a/ocaml/Address.ml b/ocaml/Address.ml new file mode 100644 index 00000000..5f3bb748 --- /dev/null +++ b/ocaml/Address.ml @@ -0,0 +1,48 @@ +open Core.Std + +module Tcp : sig + type t + val of_string : string -> t + val to_string : t -> string +end = struct + type t = string + let of_string x = + assert (String.is_prefix ~prefix:"tcp://" x); + x + let to_string x = x +end + +module Ipc : sig + type t + val of_string : string -> t + val to_string : t -> string +end = struct + type t = string + let of_string x = + assert (String.is_prefix ~prefix:"ipc://" x); + x + let to_string x = x +end + +module Inproc : sig + type t + val of_string : string -> t + val to_string : t -> string +end = struct + type t = string + let of_string x = + assert (String.is_prefix ~prefix:"inproc://" x); + x + let to_string x = x +end + +type t = +| Tcp of Tcp.t +| Ipc of Ipc.t +| Inproc of Inproc.t + +let to_string = function +| Tcp x -> Tcp.to_string x +| Ipc x -> Ipc.to_string x +| Inproc x -> Inproc.to_string x + diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml index 5b8d9d14..237e5547 100644 --- a/ocaml/Basis.ml +++ b/ocaml/Basis.ml @@ -1,7 +1,7 @@ -open Core.Std;; -open Qptypes;; +open Core.Std +open Qptypes -type t = (Gto.t * Nucl_number.t) list with sexp;; +type t = (Gto.t * Nucl_number.t) list with sexp (** Read all the basis functions of an element *) let read in_channel at_number = @@ -12,7 +12,7 @@ let read in_channel at_number = with | Gto.End_Of_Basis -> List.rev result in read [] -;; + (** Find an element in the basis set file *) let find in_channel element = @@ -27,13 +27,13 @@ let find in_channel element = | Element.ElementError _ -> () done ; !element_read -;; + (** Read an element from the file *) let read_element in_channel at_number element = ignore (find in_channel element) ; - read in_channel at_number ; -;; + read in_channel at_number + let to_string b = let new_nucleus n = @@ -55,9 +55,9 @@ let to_string b = in do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" -;; -include To_md5;; + +include To_md5 let to_md5 = to_md5 sexp_of_t -;; + diff --git a/ocaml/Id.ml b/ocaml/Id.ml new file mode 100644 index 00000000..660c3452 --- /dev/null +++ b/ocaml/Id.ml @@ -0,0 +1,33 @@ +open Core.Std + +module Id : sig + type t + val of_int : int -> t + val to_int : t -> int + val of_string : string -> t + val to_string : t -> string + val increment : t -> t + val decrement : t -> t +end += struct + type t = int + let of_int x = + assert (x>0); x + let to_int x = x + let of_string x = + Int.of_string x + |> of_int + let to_string x = + Int.to_string x + let increment x = x + 1 + let decrement x = x - 1 +end + +module Task = struct + include Id +end + +module Client = struct + include Id +end + diff --git a/ocaml/Makefile b/ocaml/Makefile index dce21ca5..01473ec2 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -24,7 +24,7 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native default: $(ALL_TESTS) $(ALL_EXE) .gitignore .gitignore: $(MLFILES) - @for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \ + @for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \ $(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \ $(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \ qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\ @@ -34,6 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore executables: $(QP_ROOT)/data/executables + $(QP_ROOT)/data/executables: remake_executables $(QP_ROOT)/scripts/module/create_executables_list.sh @@ -68,8 +69,9 @@ ezfio.ml: ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml qptypes_generator.byte: qptypes_generator.ml $(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind -Qptypes.ml: qptypes_generator.byte +Git.ml Qptypes.ml: qptypes_generator.byte ./qptypes_generator.byte > Qptypes.ml + ./create_git_sha1.sh ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml: $(NINJA) -C ${QP_ROOT}/install/EZFIO @@ -78,5 +80,5 @@ Input_auto_generated.ml qp_edit.ml: ei_handler.py ocaml_global clean: - rm -rf _build Qptypes.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS) + rm -rf _build Qptypes.ml Git.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS) diff --git a/ocaml/Message.ml b/ocaml/Message.ml new file mode 100644 index 00000000..ee5ff80c --- /dev/null +++ b/ocaml/Message.ml @@ -0,0 +1,323 @@ +open Core.Std + +(** New job : Request to create a new multi-tasked job *) + +module State : sig + type t + val of_string : string -> t + val to_string : t -> string +end = struct + type t = string + let of_string x = x + let to_string x = x +end + +module Newjob_msg : sig + type t = + { state: State.t; + address_tcp: Address.Tcp.t ; + address_inproc: Address.Inproc.t; + } + val create : address_tcp:string -> address_inproc:string -> state:string -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + address_tcp: Address.Tcp.t ; + address_inproc: Address.Inproc.t; + } + let create ~address_tcp ~address_inproc ~state = + { state = State.of_string state; + address_tcp = Address.Tcp.of_string address_tcp ; + address_inproc = Address.Inproc.of_string address_inproc ; + } + let to_string t = + Printf.sprintf "newjob %s %s %s" + ( State.to_string t.state ) + ( Address.Tcp.to_string t.address_tcp ) + ( Address.Inproc.to_string t.address_inproc ) +end + + +(** Connect : connect a new client to the task server *) + +module Connect_msg : sig + type t = Tcp | Inproc | Ipc + val create : typ:string -> t + val to_string : t -> string +end = struct + type t = Tcp | Inproc | Ipc + let create ~typ = + match typ with + | "tcp" -> Tcp + | "inproc" -> Inproc + | "ipc" -> Ipc + | _ -> assert false + let to_string = function + | Tcp -> "connect tcp" + | Inproc -> "connect inproc" + | Ipc -> "connect ipc" +end + +(** ConnectReply : Reply to the connect messsage *) + +module ConnectReply_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + push_address: Address.t; + } + val create : state:State.t -> client_id:Id.Client.t -> push_address:Address.t -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + push_address: Address.t; + } + let create ~state ~client_id ~push_address = + { client_id ; state ; push_address } + let to_string x = + Printf.sprintf "connect_reply %s %d %s" + (State.to_string x.state) + (Id.Client.to_int x.client_id) + (Address.to_string x.push_address) +end + + +(** Disconnect : disconnect a client from the task server *) +module Disconnect_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + val create : state:string -> client_id:string -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + let create ~state ~client_id = + { client_id = Id.Client.of_string client_id ; state = State.of_string state } + let to_string x = + Printf.sprintf "disconnect %s %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) +end + +module DisconnectReply_msg : sig + type t = + { finished: bool ; + state: State.t ; + } + val create : state:State.t -> finished:bool -> t + val to_string : t -> string +end = struct + type t = + { finished: bool; + state: State.t ; + } + let create ~state ~finished = + { state ; finished } + let to_string x = + Printf.sprintf "disconnect_reply %s %d" + (State.to_string x.state) + (if x.finished then 1 else 0) +end + + + +(** AddTask : Add a new task to the queue *) +module AddTask_msg : sig + type t = + { state: State.t; + task: string; + } + val create : state:string -> task:string -> t + val to_string : t -> string +end = struct + type t = + { state: State.t; + task: string; + } + let create ~state ~task = { state = State.of_string state ; task } + let to_string x = + Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task +end + + +(** AddTaskReply : Reply to the AddTask message *) +module AddTaskReply_msg : sig + type t + val create : task_id:Id.Task.t -> t + val to_string : t -> string +end = struct + type t = Id.Task.t + let create ~task_id = task_id + let to_string x = + Printf.sprintf "add_task_reply %d" (Id.Task.to_int x) +end + + +(** GetTask : get a new task to do *) +module GetTask_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + val create : state:string -> client_id:string -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + } + let create ~state ~client_id = + { client_id = Id.Client.of_string client_id ; state = State.of_string state } + let to_string x = + Printf.sprintf "get_task %s %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) +end + +(** GetTaskReply : Reply to the GetTask message *) +module GetTaskReply_msg : sig + type t + val create : task_id:Id.Task.t -> task:string -> t + val to_string : t -> string +end = struct + type t = + { task_id: Id.Task.t ; + task : string ; + } + let create ~task_id ~task = { task_id ; task } + let to_string x = + Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int x.task_id) x.task +end + + +(** TaskDone : Inform the server that a task is finished *) +module TaskDone_msg : sig + type t = + { client_id: Id.Client.t ; + state: State.t ; + task_id: Id.Task.t; + } + val create : state:string -> client_id:string -> task_id:string -> t + val to_string : t -> string +end = struct + type t = + { client_id: Id.Client.t ; + state: State.t ; + task_id: Id.Task.t; + } + let create ~state ~client_id ~task_id = + { client_id = Id.Client.of_string client_id ; + state = State.of_string state ; + task_id = Id.Task.of_string task_id } + let to_string x = + Printf.sprintf "task_done %s %d %d" + (State.to_string x.state) + (Id.Client.to_int x.client_id) + (Id.Task.to_int x.task_id) +end + +(** Terminate *) +module Terminate_msg : sig + type t + val create : unit -> t + val to_string : t -> string +end = struct + type t = Terminate + let create () = Terminate + let to_string x = "terminate" +end + +(** OK *) +module Ok_msg : sig + type t + val create : unit -> t + val to_string : t -> string +end = struct + type t = Ok + let create () = Ok + let to_string x = "ok" +end + +(** Error *) +module Error_msg : sig + type t + val create : string -> t + val to_string : t -> string +end = struct + type t = string + let create x = x + let to_string x = + String.concat ~sep:" " [ "error" ; x ] +end + + + +(** Message *) + +type t = +| Newjob of Newjob_msg.t +| Connect of Connect_msg.t +| ConnectReply of ConnectReply_msg.t +| Disconnect of Disconnect_msg.t +| DisconnectReply of DisconnectReply_msg.t +| GetTask of GetTask_msg.t +| GetTaskReply of GetTaskReply_msg.t +| AddTask of AddTask_msg.t +| AddTaskReply of AddTaskReply_msg.t +| TaskDone of TaskDone_msg.t +| Terminate of Terminate_msg.t +| Ok of Ok_msg.t +| Error of Error_msg.t + + +let of_string s = + let l = + String.split ~on:' ' s + |> List.filter ~f:(fun x -> (String.strip x) <> "") + |> List.map ~f:String.lowercase + in + match l with + | "add_task" :: state :: task -> + AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) ) + | "get_task" :: state :: client_id :: [] -> + GetTask (GetTask_msg.create ~state ~client_id) + | "task_done" :: state :: client_id :: task_id :: [] -> + TaskDone (TaskDone_msg.create ~state ~client_id ~task_id) + | "disconnect" :: state :: client_id :: [] -> + Disconnect (Disconnect_msg.create ~state ~client_id) + | "connect" :: t :: [] -> + Connect (Connect_msg.create t) + | "new_job" :: state :: push_address_tcp :: push_address_inproc :: [] -> + Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) + | "terminate" :: [] -> + Terminate (Terminate_msg.create () ) + | "ok" :: [] -> + Ok (Ok_msg.create ()) + | "error" :: rest -> + Error (Error_msg.create (String.concat ~sep:" " rest)) + | _ -> failwith "Message not understood" + + +let to_string = function +| Newjob x -> Newjob_msg.to_string x +| Connect x -> Connect_msg.to_string x +| ConnectReply x -> ConnectReply_msg.to_string x +| Disconnect x -> Disconnect_msg.to_string x +| DisconnectReply x -> DisconnectReply_msg.to_string x +| GetTask x -> GetTask_msg.to_string x +| GetTaskReply x -> GetTaskReply_msg.to_string x +| AddTask x -> AddTask_msg.to_string x +| AddTaskReply x -> AddTaskReply_msg.to_string x +| TaskDone x -> TaskDone_msg.to_string x +| Terminate x -> Terminate_msg.to_string x +| Ok x -> Ok_msg.to_string x +| Error x -> Error_msg.to_string x + + diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml index 3656327f..bd0d34fc 100644 --- a/ocaml/Qpackage.ml +++ b/ocaml/Qpackage.ml @@ -55,7 +55,6 @@ let executables = lazy ( In_channel.input_lines in_channel |> List.map ~f:(fun x -> let e = String.split ~on:' ' x - |> List.map ~f:String.strip |> List.filter ~f:(fun x -> x <> "") in match e with diff --git a/ocaml/Queuing_system.ml b/ocaml/Queuing_system.ml new file mode 100644 index 00000000..7407d78d --- /dev/null +++ b/ocaml/Queuing_system.ml @@ -0,0 +1,118 @@ +open Core.Std + + +type t = +{ queued : Id.Task.t list ; + running : (Id.Task.t, Id.Client.t) Map.Poly.t ; + tasks : (Id.Task.t, string) Map.Poly.t; + clients : Id.Client.t Set.Poly.t; + next_client_id : Id.Client.t; + next_task_id : Id.Task.t; +} + + + +let create () = + { queued = [] ; + running = Map.Poly.empty ; + tasks = Map.Poly.empty; + clients = Set.Poly.empty; + next_client_id = Id.Client.of_int 1; + next_task_id = Id.Task.of_int 1; + } + + + + +let add_task ~task q = + let task_id = + q.next_task_id + in + { q with + queued = task_id :: q.queued ; + tasks = Map.add q.tasks ~key:task_id ~data:task ; + next_task_id = Id.Task.increment task_id ; + }, task_id + + + + +let add_client q = + let client_id = + q.next_client_id + in + { q with + clients = Set.add q.clients client_id; + next_client_id = Id.Client.increment client_id; + }, client_id + + +let pop_task ~client_id q = + let { queued ; running ; _ } = + q + in + assert (Set.mem q.clients client_id); + match queued with + | task_id :: new_queue -> + let new_q = + { q with + queued = new_queue ; + running = Map.add running ~key:task_id ~data:client_id ; + } + in new_q, Some task_id, (Map.find q.tasks task_id) + | [] -> q, None, None + + +let del_client ~client_id q = + assert (Set.mem q.clients client_id); + { q with + clients = Set.remove q.clients client_id } + + +let end_task ~task_id ~client_id q = + let { running ; tasks ; _ } = + q + in + assert (Set.mem q.clients client_id); + let () = + match Map.Poly.find running task_id with + | None -> failwith "Task already finished" + | Some client_id_check -> assert (client_id_check = client_id) + in + { q with + running = Map.remove running task_id ; + tasks = Map.remove tasks task_id ; + } + + + +let number_of_queued q = + List.length q.queued + +let number_of_running q = + Map.length q.running + + +let to_string { queued ; running ; tasks ; _ } = + let q = + List.map ~f:Id.Task.to_string queued + |> String.concat ~sep:" ; " + and r = + Map.Poly.to_alist running + |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", " + ^(Id.Client.to_string c)^")") + |> String.concat ~sep:" ; " + and t = + Map.Poly.to_alist tasks + |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", \"" + ^c^"\")") + |> String.concat ~sep:" ; " + in + Printf.sprintf "{ +queued : { %s } +running : { %s } +tasks : [ %s + ] +}" q r t + + diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml new file mode 100644 index 00000000..61eec19f --- /dev/null +++ b/ocaml/TaskServer.ml @@ -0,0 +1,337 @@ +open Core.Std +open Qptypes + +(** +The tasks server listens on a REQ socket and accepts the following commands: + +* "new_job %s %s %s" state push_address_tcp push_address_inproc -> "OK" + -> "OK" + +* "connect %s" ["tcp"|"inproc"] + -> "%d %s %s" id state push_address + +* "disconnect %d" id + -> "OK" + +* "get_task %d %s" id state + -> "%d %s" task_id task + +* "task_done %d task_id %s" id state + -> "%d %s" task_id task + +*) + +let bind_socket ~socket_type ~socket ~address = + try + ZMQ.Socket.bind socket address + with + | Unix.Unix_error (_, message, f) -> + failwith @@ Printf.sprintf + "\n%s\nUnable to bind the %s socket :\n %s\n%s" + f socket_type address message + | other_exception -> raise other_exception + + +(** Name of the host on which the server runs *) +let hostname = lazy ( + try + Unix.gethostname () + with + | _ -> "localhost" + ) + + +(** IP address *) +let ip_address = lazy ( + match Sys.getenv "QP_NIC" with + | None -> + begin + try + Lazy.force hostname + |> Unix.Inet_addr.of_string_or_getbyname + |> Unix.Inet_addr.to_string + with + | Unix.Unix_error _ -> + failwith "Unable to find IP address from host name." + end + | Some interface -> + begin + try + ok_exn Linux_ext.get_ipv4_address_for_interface interface + with + | Unix.Unix_error _ -> + Lazy.force hostname + |> Unix.Inet_addr.of_string_or_getbyname + |> Unix.Inet_addr.to_string + end +) + + +let stop ~port = + let zmq_context = + ZMQ.Context.create () + in + let req_socket = + ZMQ.Socket.create zmq_context ZMQ.Socket.req + and address = + Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port + in + ZMQ.Socket.connect req_socket address; + + Message.Terminate (Message.Terminate_msg.create ()) + |> Message.to_string + |> ZMQ.Socket.send ~block:false req_socket ; + + let msg = + ZMQ.Socket.recv req_socket + |> Message.of_string + in + let () = + match msg with + | Message.Ok _ -> () + | _ -> failwith "Problem in termination" + in + ZMQ.Socket.set_linger_period req_socket 1000; + ZMQ.Socket.close req_socket + + +(** Run the task server *) +let run ~port = + + let zmq_context = + ZMQ.Context.create () + in + + let rep_socket = + ZMQ.Socket.create zmq_context ZMQ.Socket.rep + and address = + Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port + in + bind_socket "REP" rep_socket address; + + let pollitem = + ZMQ.Poll.mask_of + [| (rep_socket, ZMQ.Poll.In) |] + in + + Printf.printf "Task server running : %s\n%!" address; + + (** State variables *) + let q = ref + (Queuing_system.create ()) + and running = + ref true + and job = + ref None + in + + let get_state () = + match !job with + | None -> None + | Some j -> Some j.Message.Newjob_msg.state + in + + let get_tcp_address () = + match !job with + | Some j -> Address.Tcp j.Message.Newjob_msg.address_tcp + | None -> assert false + in + + let get_inproc_address () = + match !job with + | Some j -> Address.Inproc j.Message.Newjob_msg.address_inproc + | None -> assert false + in + + let ok = + Message.Ok (Message.Ok_msg.create ()) + in + + while ( !running ) + do + let state = + get_state () + and polling = + ZMQ.Poll.poll ~timeout:1000 pollitem + in + + let terminate () = + running := false; + Message.to_string ok + |> ZMQ.Socket.send ~block:false rep_socket + + and newjob x = + q := Queuing_system.create (); + job := Some x; + Message.to_string ok + |> ZMQ.Socket.send ~block:false rep_socket + + and connect state msg = + let push_address = + match msg with + | Message.Connect_msg.Tcp -> get_tcp_address () + | Message.Connect_msg.Inproc -> get_inproc_address () + | Message.Connect_msg.Ipc -> assert false + in + let new_q, client_id = + Queuing_system.add_client !q + in + q := new_q; + Message.ConnectReply (Message.ConnectReply_msg.create + ~state ~client_id ~push_address) + |> Message.to_string + |> ZMQ.Socket.send ~block:false rep_socket + + and disconnect state msg = + let s, c = + msg.Message.Disconnect_msg.state , + msg.Message.Disconnect_msg.client_id + in + assert (s = state); + let new_q = + Queuing_system.del_client ~client_id:c !q + in + q := new_q; + let finished = + Queuing_system.number_of_queued !q + + Queuing_system.number_of_running !q = 0 + in + Message.DisconnectReply (Message.DisconnectReply_msg.create + ~state ~finished) + |> Message.to_string + |> ZMQ.Socket.send ~block:false rep_socket + + and add_task state msg = + let s, task = + msg.Message.AddTask_msg.state, + msg.Message.AddTask_msg.task + in + assert (s = state); + Message.to_string ok + |> ZMQ.Socket.send ~block:false rep_socket + ; + begin + match + String.split ~on:' ' msg.Message.AddTask_msg.task + |> List.filter ~f:(fun x -> x <> "") + with + | "triangle" :: str_l :: [] -> + begin + let l = + Int.of_string str_l + in + for j=1 to l + do + let task = + Printf.sprintf "%d %s" j str_l + in + let new_q, _ = + Queuing_system.add_task ~task !q + in + q := new_q + done + end + | "range" :: str_i :: str_j :: [] -> + begin + let i, j = + Int.of_string str_i, + Int.of_string str_j + in + for k=i to (j+1) + do + let task = + Int.to_string k + in + let new_q, task_id = + Queuing_system.add_task ~task !q + in + q := new_q + done + end + | _ -> + let new_q, task_id = + Queuing_system.add_task ~task !q + in + q := new_q + end + + and get_task state msg = + let s, client_id = + msg.Message.GetTask_msg.state, + msg.Message.GetTask_msg.client_id + in + assert (s = state); + let new_q, task_id, task = + Queuing_system.pop_task ~client_id !q + in + q := new_q; + let reply = + match (task, task_id) with + | Some task, Some task_id -> + Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id) + | _ -> Message.Terminate (Message.Terminate_msg.create ()) + in + Message.to_string reply + |> ZMQ.Socket.send ~block:false rep_socket + + and task_done state msg = + let s, client_id, task_id = + msg.Message.TaskDone_msg.state, + msg.Message.TaskDone_msg.client_id, + msg.Message.TaskDone_msg.task_id + in + assert (s = state); + let new_q = + Queuing_system.end_task ~task_id ~client_id !q + in + q := new_q; + Message.to_string ok + |> ZMQ.Socket.send ~block:false rep_socket + + and error msg = + Message.Error (Message.Error_msg.create msg) + |> Message.to_string + |> ZMQ.Socket.send ~block:false rep_socket + in + + if (polling.(0) = Some ZMQ.Poll.In) then + let raw_message = + ZMQ.Socket.recv rep_socket + in + try + let message = + Message.of_string raw_message + in +(* + Printf.printf "%d %d : %s\n%!" + (Queuing_system.number_of_queued !q) + (Queuing_system.number_of_running !q) + (Message.to_string message); + Printf.printf "%s\n%!" (Queuing_system.to_string !q); *) + match (state, message) with + | _ , Message.Terminate _ -> terminate () + | None , Message.Newjob x -> newjob x + | None , _ -> error "No job is running" + | _ , Message.Newjob _ -> error "A job is already running" + | Some s, Message.Connect x -> connect s x + | Some s, Message.Disconnect x -> disconnect s x + | Some s, Message.AddTask x -> add_task s x + | Some s, Message.GetTask x -> get_task s x + | Some s, Message.TaskDone x -> task_done s x + | _ , _ -> + error ("Invalid message : "^(Message.to_string message)) + with + | Failure f -> error (f^" : "^raw_message) + | Assert_failure (f,i,j) -> error (Printf.sprintf "%s:%d:%d : %s" f i j raw_message) + + done; + ZMQ.Socket.set_linger_period rep_socket 1000; + ZMQ.Socket.close rep_socket + + +(* +let () = + Printf.printf "export QP_RUN_ADDRESS=tcp://%s:%d\n%!" (Lazy.force ip_address) (Lazy.force port) +*) + + diff --git a/ocaml/_tags b/ocaml/_tags index 519d558f..112ee73f 100644 --- a/ocaml/_tags +++ b/ocaml/_tags @@ -1,2 +1,2 @@ -true: package(core,sexplib.syntax,cryptokit) +true: package(core,sexplib.syntax,cryptokit,ZMQ) true: thread diff --git a/ocaml/create_git_sha1.sh b/ocaml/create_git_sha1.sh new file mode 100755 index 00000000..7b47e96f --- /dev/null +++ b/ocaml/create_git_sha1.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2) +DATE=$(git log -1 | grep Date | cut -d ':' -f 2-) +MESSAGE=$(git log -1 | tail -1) +cat << EOF > Git.ml +open Core.Std +let sha1 = "$SHA1" |> String.strip +let date = "$DATE" |> String.strip +let message = "$MESSAGE" |> String.strip +EOF + diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index ee7e7d40..d625c15a 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -133,10 +133,6 @@ let run ?o b c d m p xyz_file = let fetch_channel basis = let command = - if (p) then - Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename - ^ "." ^ basis ^ "\" \"" ^ basis ^"\" pseudo" - else Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^ "." ^ basis ^ "\" \"" ^ basis ^"\"" in @@ -344,7 +340,7 @@ let run ?o b c d m p xyz_file = (* Doesn't work... *) if (p) then begin - Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file + Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file ^ " " ^ " BFD-Pseudo" |> Sys.command_exn end; diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml index f6a2ac9c..5b5ff95b 100644 --- a/ocaml/qp_edit.ml +++ b/ocaml/qp_edit.ml @@ -18,11 +18,11 @@ type keyword = | Mo_basis | Nuclei | Determinants -| Hartree_fock -| Integrals_bielec | Perturbation -| Properties | Pseudo +| Integrals_bielec +| Properties +| Hartree_fock ;; @@ -33,11 +33,11 @@ let keyword_to_string = function | Mo_basis -> "MO basis" | Nuclei -> "Molecule" | Determinants -> "Determinants" -| Hartree_fock -> "Hartree_fock" -| Integrals_bielec -> "Integrals_bielec" | Perturbation -> "Perturbation" -| Properties -> "Properties" | Pseudo -> "Pseudo" +| Integrals_bielec -> "Integrals_bielec" +| Properties -> "Properties" +| Hartree_fock -> "Hartree_fock" ;; @@ -88,16 +88,16 @@ let get s = f Determinants_by_hand.(read, to_rst) | Determinants -> f Determinants.(read, to_rst) - | Hartree_fock -> - f Hartree_fock.(read, to_rst) - | Integrals_bielec -> - f Integrals_bielec.(read, to_rst) | Perturbation -> f Perturbation.(read, to_rst) - | Properties -> - f Properties.(read, to_rst) | Pseudo -> f Pseudo.(read, to_rst) + | Integrals_bielec -> + f Integrals_bielec.(read, to_rst) + | Properties -> + f Properties.(read, to_rst) + | Hartree_fock -> + f Hartree_fock.(read, to_rst) end with | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") @@ -136,11 +136,11 @@ let set str s = let open Input in match s with | Determinants -> write Determinants.(of_rst, write) s - | Hartree_fock -> write Hartree_fock.(of_rst, write) s - | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s | Perturbation -> write Perturbation.(of_rst, write) s - | Properties -> write Properties.(of_rst, write) s | Pseudo -> write Pseudo.(of_rst, write) s + | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s + | Properties -> write Properties.(of_rst, write) s + | Hartree_fock -> write Hartree_fock.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s @@ -189,11 +189,11 @@ let run check_only ezfio_filename = Ao_basis; Electrons ; Determinants ; - Hartree_fock ; - Integrals_bielec ; Perturbation ; - Properties ; Pseudo ; + Integrals_bielec ; + Properties ; + Hartree_fock ; Mo_basis; Determinants_by_hand ; ] @@ -212,7 +212,7 @@ let run check_only ezfio_filename = match check_only with | true -> () | false -> - Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename + Printf.sprintf "%s %s" editor temp_filename |> Sys.command_exn ; diff --git a/ocaml/qp_print.ml b/ocaml/qp_print.ml index 4edb2f8e..ec584066 100644 --- a/ocaml/qp_print.ml +++ b/ocaml/qp_print.ml @@ -41,7 +41,7 @@ let run_i ~action ezfio_filename = let action = create_i_action action in if (not (Sys.file_exists_exn ezfio_filename)) then - failwith (ezfio_filename^" does not exists"); + failwith (ezfio_filename^" does not exist"); Ezfio.set_file ezfio_filename; @@ -133,7 +133,7 @@ let run_i ~action ezfio_filename = let run_o ~action ezfio_filename = if (not (Sys.file_exists_exn ezfio_filename)) then - failwith (ezfio_filename^" does not exists"); + failwith (ezfio_filename^" does not exist"); (* Open EZFIO *) Ezfio.set_file ezfio_filename; diff --git a/ocaml/qp_print_basis.ml b/ocaml/qp_print_basis.ml new file mode 100644 index 00000000..679cd42b --- /dev/null +++ b/ocaml/qp_print_basis.ml @@ -0,0 +1,39 @@ +open Core.Std +open Qptypes + +let basis ()= + let ezfio_filename = + Sys.argv.(1) + in + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith "Error reading EZFIO file"; + Ezfio.set_file ezfio_filename; + let basis = + match Input.Ao_basis.read () with + | Some basis -> basis + | _ -> failwith "Error reading basis set" + in + Input.Ao_basis.to_rst basis + |> Rst_string.to_string + |> print_endline + ;; + +let mo ()= + let ezfio_filename = + Sys.argv.(1) + in + if (not (Sys.file_exists_exn ezfio_filename)) then + failwith "Error reading EZFIO file"; + Ezfio.set_file ezfio_filename; + let mo_coef = + match Input.Mo_basis.read () with + | Some mo_coef -> mo_coef + | _ -> failwith "Error reading the mo set" + in + Input.Mo_basis.to_rst mo_coef + |> Rst_string.to_string + |> print_endline + ;; + +basis ();; +mo ();; \ No newline at end of file diff --git a/ocaml/qp_run.ml b/ocaml/qp_run.ml index eb1445d8..600c6f24 100644 --- a/ocaml/qp_run.ml +++ b/ocaml/qp_run.ml @@ -17,13 +17,38 @@ let run exe ezfio_file = if (not (List.exists ~f:(fun (x,_) -> x = exe) executables)) then failwith ("Executable "^exe^" not found"); + Printf.printf "%s\n" (Time.to_string time_start); Printf.printf "===============\nQuantum Package\n===============\n\n"; - Printf.printf "Date : %s\n\n%!" (Time.to_string time_start); + Printf.printf "Git Commit: %s\n" Git.message; + Printf.printf "Git Date : %s\n" Git.date; + Printf.printf "Git SHA1 : %s\n" Git.sha1; + Printf.printf "\n\n%!"; + + (** Check input *) match (Sys.command ("qp_edit -c "^ezfio_file)) with | 0 -> () | i -> failwith "Error: Input inconsistent\n"; ; + + + (** Start task server *) + let port_number = + 12345 + in + let address = + Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number + in + let task_thread = + let thread = + Thread.create ( fun () -> + TaskServer.run port_number ) + in + thread (); + in + Unix.putenv ~key:"QP_RUN_ADDRESS" ~data:address; + + (** Run executable *) let exe = match (List.find ~f:(fun (x,_) -> x = exe) executables) with | None -> assert false @@ -34,6 +59,9 @@ let run exe ezfio_file = | i -> Printf.printf "Program exited with code %d.\n%!" i; ; + TaskServer.stop ~port:port_number; + Thread.join task_thread; + let duration = Time.diff (Time.now()) time_start |> Core.Span.to_string in Printf.printf "Wall time : %s\n\n" duration; @@ -60,6 +88,7 @@ Executes a Quantum Package binary file among these:\n\n" (fun exe ezfio_file () -> run exe ezfio_file ) - |> Command.run + |> Command.run ~version: Git.sha1 ~build_info: Git.message ;; + diff --git a/ocaml/test_message.ml b/ocaml/test_message.ml new file mode 100644 index 00000000..90b73d5e --- /dev/null +++ b/ocaml/test_message.ml @@ -0,0 +1,89 @@ +open Core.Std + +let () = + Message.of_string "new_job tcp://127.0.0.1 inproc://ao_ints:12345 ao_integrals" + |> Message.to_string + |> print_endline + ; + + Message.of_string "connect tcp" + |> Message.to_string + |> print_endline + ; + + Message.of_string "connect inproc" + |> Message.to_string + |> print_endline + ; + + Message.of_string "disconnect 3 mystate" + |> Message.to_string + |> print_endline + ; + + Message.of_string "get_task 3 mystate" + |> Message.to_string + |> print_endline + ; + + Message.of_string "task_done 1 mystate 3" + |> Message.to_string + |> print_endline + ; + + Message.of_string "add_task mystate 1 2 3 4 5 6" + |> Message.to_string + |> print_endline + ; + + try + Message.of_string "new_job inproc://ao_ints tcp://127.0.0.1:12345 ao_integrals" + |> Message.to_string + |> print_endline + ; + failwith "Should have failed" + with + | Assert_failure _ -> print_endline "OK" + ; + + try + Message.of_string "new_job tcp://ao_ints inproc://ao_ints" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + try + Message.of_string "disconnect -4 mystate" + |> Message.to_string + |> print_endline + ; + assert false + with + | Assert_failure _ -> print_endline "OK" + ; + + try + Message.of_string "disconnect mystate 3" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + try + Message.of_string "connect tcp tcp://127.0.0.1" + |> Message.to_string + |> print_endline + ; + assert false + with + | Failure _ -> print_endline "OK" + ; + + diff --git a/ocaml/test_queuing_system.ml b/ocaml/test_queuing_system.ml new file mode 100644 index 00000000..aa2fa280 --- /dev/null +++ b/ocaml/test_queuing_system.ml @@ -0,0 +1,102 @@ +open Core.Std + +let () = + + let nclients = + 8 + in + + let q = + Queuing_system.create () + in + + let tasks = + Array.init 20 ~f:(fun i -> Printf.sprintf "Task %d" i) + |> Array.to_list + in + + let (q,_) = + List.fold_left tasks ~init:(q, q.Queuing_system.next_task_id) + ~f:(fun (q,_) task -> Queuing_system.add_task ~task q) + in + print_endline @@ Queuing_system.to_string q ; + + let rec aux q clients = function + | 0 -> q, clients + | i -> + let new_q, client_id = + Queuing_system.add_client q + in + aux new_q (client_id::clients) (i-1) + in + let q, _ = + aux q [] nclients + in + + let rec aux q = function + | 0 -> q + | i -> + begin + let c = + Id.Client.of_int i + in + let new_q, task_id, task = + Queuing_system.pop_task ~client_id:c q + in + begin + match task_id, task with + | Some task_id, Some task -> + Printf.printf "Task Running: %d %s\n" (Id.Task.to_int task_id) task + | _ -> Printf.printf "Done!\n" + end; + aux new_q (i-1) + end + in + + let rec aux2 q = function + | 0 -> q + | i -> + begin + let task_id = + (Id.Task.of_int i) + in + try + let client_id = + Map.Poly.find_exn q.Queuing_system.running task_id + in + let new_q = + Queuing_system.end_task ~task_id ~client_id q + in + Printf.printf "Task Done : %d\n" (Id.Task.to_int task_id) ; + aux2 new_q (i-1) + with + | _ -> aux2 q 0 + end + in + let q = + aux q nclients + in + print_endline @@ Queuing_system.to_string q ; + + let q = + aux2 q nclients + in + print_endline @@ Queuing_system.to_string q ; + Printf.printf "Queued : %d\n Running : %d\n" + (Queuing_system.number_of_queued q) + (Queuing_system.number_of_running q) + ; + let q = + aux q nclients + in + print_endline @@ Queuing_system.to_string q ; + let q = + aux2 q nclients + in + print_endline @@ Queuing_system.to_string q ; + + +(* + List.map ~f:Id.Task.to_int tasks + |> List.iter ~f:(fun x -> Printf.printf "%d\n" x) +*) diff --git a/ocaml/test_task_server.ml b/ocaml/test_task_server.ml new file mode 100644 index 00000000..e6a6106b --- /dev/null +++ b/ocaml/test_task_server.ml @@ -0,0 +1,5 @@ +open Core + +let () = + TaskServer.run 12345 + diff --git a/ocaml/test_task_server.py b/ocaml/test_task_server.py new file mode 100755 index 00000000..cb7da8ee --- /dev/null +++ b/ocaml/test_task_server.py @@ -0,0 +1,46 @@ +#!/usr/bin/python + +import zmq +import sys, os + + +def main(): + context = zmq.Context() + socket = context.socket(zmq.REQ) + socket.connect(os.environ["QP_RUN_ADDRESS"]) + + def send(msg,expected): + print "Send : ", msg + print " -> ", socket.send(msg) + reply = socket.recv() + print "Reply : ", reply + print "" + assert (reply == expected) + + + send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals", + "ok") + send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals", + "error A job is already running") + + send("connect","error Message not understood : connect") + + send("connect tcp","connect_reply ao_integrals 1 tcp://130.120.229.139:12345") + send("connect inproc","connect_reply ao_integrals 2 inproc://ao_integrals") + send("disconnect ao_integrals 3","error Queuing_system.ml:65:2 : disconnect ao_integrals 3") + send("disconnect ao_integrals 2","disconnect_reply ao_integrals 1") + send("connect inproc","connect_reply ao_integrals 3 inproc://ao_integrals") + + for i in range(10): + send("add_task ao_integrals %d %d"%(i,i+10), "ok") + + for i in range(10): + send("get_task ao_integrals 3", "get_task_reply %d %d %d"%(i+1,i,i+10)) + send("task_done ao_integrals 3 %d"%(i+1), "ok") + + send("get_task ao_integrals 3", "terminate") + + send("terminate","ok") + +if __name__ == '__main__': + main() diff --git a/plugins/CAS_SD/cas_s_selected.irp.f b/plugins/CAS_SD/cas_s_selected.irp.f index 7a72a243..b1fd542a 100644 --- a/plugins/CAS_SD/cas_s_selected.irp.f +++ b/plugins/CAS_SD/cas_s_selected.irp.f @@ -30,7 +30,7 @@ program full_ci endif do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) - call H_apply_CAS_S_selected(pt2, norm_pert, H_pert_diag, N_st) + call H_apply_CAS_S_selected_no_skip(pt2, norm_pert, H_pert_diag, N_st) PROVIDE psi_coef PROVIDE psi_det diff --git a/plugins/CISD/.gitignore b/plugins/CISD/.gitignore index 5c7aee18..2630f994 100644 --- a/plugins/CISD/.gitignore +++ b/plugins/CISD/.gitignore @@ -20,6 +20,7 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ cisd cisd_lapack ezfio_interface.irp.f diff --git a/plugins/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore index e9803984..6145158a 100644 --- a/plugins/CISD_selected/.gitignore +++ b/plugins/CISD_selected/.gitignore @@ -23,6 +23,7 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ cisd_selection ezfio_interface.irp.f irpf90.make diff --git a/plugins/CISD_selected/README.rst b/plugins/CISD_selected/README.rst index dfc4c406..a3d2410d 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -196,6 +196,10 @@ Documentation .. by the `update_README.py` script. +`cisd `_ + Undocumented + + h_apply_cisd Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. diff --git a/plugins/CISD_selected/cisd_selection.irp.f b/plugins/CISD_selected/cisd_selected.irp.f similarity index 94% rename from plugins/CISD_selected/cisd_selection.irp.f rename to plugins/CISD_selected/cisd_selected.irp.f index ad31269c..c016d28b 100644 --- a/plugins/CISD_selected/cisd_selection.irp.f +++ b/plugins/CISD_selected/cisd_selected.irp.f @@ -31,9 +31,9 @@ program cisd print *, 'PT2 = ', pt2(i) print *, 'E = ', CI_energy(i) print *, 'E_before +PT2 = ', (E_old(i)+pt2(i)) -! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1)) enddo E_old = CI_energy + call save_wavefunction if (abort_all) then exit endif diff --git a/plugins/FCIdump/.gitignore b/plugins/FCIdump/.gitignore index 0a548a14..ec4d9d34 100644 --- a/plugins/FCIdump/.gitignore +++ b/plugins/FCIdump/.gitignore @@ -16,6 +16,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f fcidump irpf90.make diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index a806bcbc..fe4ea27b 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -22,6 +22,7 @@ Properties Pseudo Selectors_full Utils +ZMQ ezfio_interface.irp.f full_ci full_ci_no_skip diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index c44ada99..9f1c0929 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -18,6 +18,7 @@ Nuclei Pseudo SCF Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg index d8207cc4..8ed60e27 100644 --- a/plugins/Hartree_Fock/EZFIO.cfg +++ b/plugins/Hartree_Fock/EZFIO.cfg @@ -2,7 +2,7 @@ type: Threshold doc: Threshold on the convergence of the Hartree Fock energy interface: ezfio,provider,ocaml -default: 1.e-10 +default: 1.e-12 [n_it_scf_max] type: Strictly_positive_int diff --git a/plugins/Hartree_Fock/Fock_matrix.irp.f b/plugins/Hartree_Fock/Fock_matrix.irp.f index 12ee276b..397f8f83 100644 --- a/plugins/Hartree_Fock/Fock_matrix.irp.f +++ b/plugins/Hartree_Fock/Fock_matrix.irp.f @@ -73,10 +73,6 @@ enddo endif - ! Introduce level shift here - do i = elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,i) += level_shift - enddo do i = 1, mo_tot_num Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) diff --git a/plugins/Hartree_Fock/README.rst b/plugins/Hartree_Fock/README.rst index 26976226..aad4fd56 100644 --- a/plugins/Hartree_Fock/README.rst +++ b/plugins/Hartree_Fock/README.rst @@ -52,7 +52,7 @@ Documentation Diagonal Fock matrix in the MO basis -`diagonal_fock_matrix_mo_sum `_ +`diagonal_fock_matrix_mo_sum `_ diagonal element of the fock matrix calculated as the sum over all the interactions with all the electrons in the RHF determinant diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij @@ -114,7 +114,7 @@ Documentation .br -`fock_mo_to_ao `_ +`fock_mo_to_ao `_ Undocumented diff --git a/plugins/Hartree_Fock/diagonalize_fock.irp.f b/plugins/Hartree_Fock/diagonalize_fock.irp.f index 850ba0aa..7c424aeb 100644 --- a/plugins/Hartree_Fock/diagonalize_fock.irp.f +++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f @@ -11,55 +11,55 @@ double precision, allocatable :: work(:), F(:,:), S(:,:) - if (mo_tot_num == ao_num) then - ! Solve H.C = E.S.C in AO basis set - - allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) ) - do j=1,ao_num - do i=1,ao_num - S(i,j) = ao_overlap(i,j) - F(i,j) = Fock_matrix_ao(i,j) - enddo - enddo - - n = ao_num - lwork = 1+6*n + 2*n*n - liwork = 3 + 5*n - - allocate(work(lwork), iwork(liwork) ) - - lwork = -1 - liwork = -1 - - call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& - diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - lwork = int(work(1)) - liwork = iwork(1) - deallocate(work,iwork) - allocate(work(lwork), iwork(liwork) ) - - call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& - diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - do j=1,mo_tot_num - do i=1,ao_num - eigenvectors_Fock_matrix_mo(i,j) = F(i,j) - enddo - enddo - - deallocate(work, iwork, F, S) - - else - +! if (mo_tot_num == ao_num) then +! ! Solve H.C = E.S.C in AO basis set +! +! allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) ) +! do j=1,ao_num +! do i=1,ao_num +! S(i,j) = ao_overlap(i,j) +! F(i,j) = Fock_matrix_ao(i,j) +! enddo +! enddo +! +! n = ao_num +! lwork = 1+6*n + 2*n*n +! liwork = 3 + 5*n +! +! allocate(work(lwork), iwork(liwork) ) +! +! lwork = -1 +! liwork = -1 +! +! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& +! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) +! +! if (info /= 0) then +! print *, irp_here//' failed : ', info +! stop 1 +! endif +! lwork = int(work(1)) +! liwork = iwork(1) +! deallocate(work,iwork) +! allocate(work(lwork), iwork(liwork) ) +! +! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& +! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) +! +! if (info /= 0) then +! print *, irp_here//' failed : ', info +! stop 1 +! endif +! do j=1,mo_tot_num +! do i=1,ao_num +! eigenvectors_Fock_matrix_mo(i,j) = F(i,j) +! enddo +! enddo +! +! deallocate(work, iwork, F, S) +! +! else +! ! Solve H.C = E.C in MO basis set allocate( F(mo_tot_num_align,mo_tot_num) ) @@ -69,6 +69,16 @@ enddo enddo + + ! Insert level shift here + do i = elec_beta_num+1, elec_alpha_num + F(i,i) += 0.5d0*level_shift + enddo + + do i = elec_alpha_num+1, mo_tot_num + F(i,i) += level_shift + enddo + n = mo_tot_num lwork = 1+6*n + 2*n*n liwork = 3 + 5*n @@ -105,7 +115,8 @@ 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) deallocate(work, iwork, F) - endif + +! endif END_PROVIDER diff --git a/plugins/Hartree_Fock/huckel.irp.f b/plugins/Hartree_Fock/huckel.irp.f index 8f61f0cf..103de83a 100644 --- a/plugins/Hartree_Fock/huckel.irp.f +++ b/plugins/Hartree_Fock/huckel.irp.f @@ -8,8 +8,6 @@ subroutine huckel_guess double precision :: c character*(64) :: label - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1), & diff --git a/plugins/MP2/.gitignore b/plugins/MP2/.gitignore index 228b1c9d..82d50427 100644 --- a/plugins/MP2/.gitignore +++ b/plugins/MP2/.gitignore @@ -22,8 +22,10 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities mp2 +mp2_wf tags \ No newline at end of file diff --git a/plugins/MP2/H_apply.irp.f b/plugins/MP2/H_apply.irp.f index a79e3879..a5489149 100644 --- a/plugins/MP2/H_apply.irp.f +++ b/plugins/MP2/H_apply.irp.f @@ -8,7 +8,7 @@ s.set_perturbation("Moller_plesset") print s s = H_apply("mp2_selection") -s.set_selection_pt2("Moller_plesset") +s.set_selection_pt2("Moller_Plesset") print s END_SHELL diff --git a/plugins/MP2/README.rst b/plugins/MP2/README.rst index 062b48c9..98b3140e 100644 --- a/plugins/MP2/README.rst +++ b/plugins/MP2/README.rst @@ -83,6 +83,35 @@ h_apply_mp2_monoexc Assume N_int is already provided. +h_apply_mp2_selection + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_mp2_selection_diexc + Undocumented + + +h_apply_mp2_selection_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_mp2_selection_diexcp + Undocumented + + +h_apply_mp2_selection_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + `mp2 `_ Undocumented + +`mp2_wf `_ + Save the MP2 wave function + diff --git a/plugins/MP2/mp2_wf.irp.f b/plugins/MP2/mp2_wf.irp.f index ad068b8a..5efbb9cd 100644 --- a/plugins/MP2/mp2_wf.irp.f +++ b/plugins/MP2/mp2_wf.irp.f @@ -12,8 +12,7 @@ program mp2_wf allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)) pt2 = 1.d0 - selection_criterion = 1.e-12 - selection_criterion_min = 1.e-12 + selection_criterion_factor = 0.d0 TOUCH selection_criterion_min selection_criterion selection_criterion_factor call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st) psi_det = psi_det_sorted diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index d5b10311..8fe6c411 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -23,25 +23,28 @@ call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,& size(psi_ref_coef_restart,1), n_states, ihpsi) call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) +! TODO --- Test perturbatif ------ do k=1,N_states lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current) tmp = psi_non_ref_coef(i,k)/ihpsi_current(k) - i_pert = 1 - if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 & - .and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then ! test on the first order coefficient - i_pert = 0 - endif - do j = 1, N_det_ref - call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij) - if(dabs(hij * tmp).ge.0.5d0)then - i_pert_count +=1 + i_pert = 0 + ! Perturbation only if 1st order < 0.5 x second order + if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k) )then i_pert = 1 - exit - endif - enddo + else + do j = 1, N_det_ref + call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + ! Perturbation diverges when hij*tmp > 0.5 + if(dabs(hij * tmp).ge.0.5d0)then + i_pert_count +=1 + i_pert = 1 + exit + endif + enddo + endif if( i_pert == 1)then - pert_determinants(k,i) = i_pert + pert_determinants(k,i) = i_pert endif if(pert_determinants(k,i) == 1)then i_ok +=1 @@ -50,6 +53,7 @@ lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) endif enddo +! TODO --- Fin test perturbatif ------ enddo !if(oscillations)then ! print*,'AVERAGING the lambda_mrcc with those of the previous iterations' diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index b1eceaac..d4e46396 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -2,6 +2,8 @@ BEGIN_SHELL [ /usr/bin/env python ] import perturbation END_SHELL + + subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp) implicit none BEGIN_DOC @@ -28,10 +30,19 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c integer :: N_minilist_gen logical :: fullMatch logical, external :: is_connected_to - + + integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:) + integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:) + integer :: mobiles(2), smallerlist + + + integer(bit_kind), allocatable :: microlist_gen(:,:,:) + integer, allocatable :: idx_microlist_gen(:), N_microlist_gen(:), ptr_microlist_gen(:) + allocate( minilist(Nint,2,N_det_selectors), & minilist_gen(Nint,2,N_det_generators), & - idx_minilist(N_det_selectors) ) + idx_minilist(N_det_selectors)) + ASSERT (Nint > 0) @@ -40,29 +51,91 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c ASSERT (minval(sum_norm_pert) >= 0.d0) ASSERT (N_st > 0) + call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) + if(fullMatch) then deallocate( minilist, minilist_gen, idx_minilist ) return end if + call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) + allocate( microlist(Nint,2,N_minilist*4), & + idx_microlist(N_minilist*4), & + ptr_microlist(0:mo_tot_num*2+1), & + N_microlist(0:mo_tot_num*2) ) - call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint) + allocate( microlist_gen(Nint,2,N_minilist_gen*4), & + idx_microlist_gen(N_minilist_gen*4 ), & + ptr_microlist_gen(0:mo_tot_num*2+1), & + N_microlist_gen(0:mo_tot_num*2) ) + + if(key_mask(1,1) /= 0) then + + call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) + call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint) + + allocate(microlist_zero(Nint,2,N_minilist)) + allocate(idx_microlist_zero(N_minilist)) + + + do i=0,mo_tot_num*2 + do k=ptr_microlist(i),ptr_microlist(i+1)-1 + idx_microlist(k) = idx_minilist(idx_microlist(k)) + end do + end do + + + if(N_microlist(0) > 0) then + microlist_zero(:,:,1:N_microlist(0)) = microlist(:,:,1:N_microlist(0)) + idx_microlist_zero(1:N_microlist(0)) = idx_microlist(1:N_microlist(0)) + end if + + end if do i=1,buffer_size if (is_in_wavefunction(buffer(1,1,i),Nint)) then cycle endif + + if(key_mask(1,1) /= 0) then + call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint) + if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then + smallerlist = mobiles(1) + else + smallerlist = mobiles(2) + end if + + if(N_microlist_gen(smallerlist) > 0) then + if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,ptr_microlist_gen(smallerlist):ptr_microlist_gen(smallerlist+1)-1), Nint, N_microlist_gen(smallerlist))) then + cycle + end if + end if + if(N_microlist_gen(0) > 0) then + if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then + cycle + end if + end if + + if(N_microlist(smallerlist) > 0) then + microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) + idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1) +! call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0)) + end if + call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & + c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist_zero(:,:,:),idx_microlist_zero(:),N_microlist(smallerlist)+N_microlist(0)) + else + if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then + cycle + end if - if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then - cycle + call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & + c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) end if - - - call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & - c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) +! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & +! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) do k = 1,N_st e_2_pert_buffer(k,i) = e_2_pert(k) @@ -74,11 +147,11 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c enddo deallocate( minilist, minilist_gen, idx_minilist ) - + deallocate( microlist, idx_microlist, N_microlist,ptr_microlist ) + deallocate( microlist_gen, idx_microlist_gen,N_microlist_gen,ptr_microlist_gen ) end - subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp) implicit none BEGIN_DOC diff --git a/plugins/Perturbation/pt2_equations.irp.f b/plugins/Perturbation/pt2_equations.irp.f index f49ee2ff..72d03808 100644 --- a/plugins/Perturbation/pt2_equations.irp.f +++ b/plugins/Perturbation/pt2_equations.irp.f @@ -123,8 +123,8 @@ subroutine pt2_moller_plesset ($arguments) call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint) if (degree == 2) then call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - & - (Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2)) + delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + & + (Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2)) delta_e = 1.d0/delta_e else if (degree == 1) then call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) @@ -134,9 +134,14 @@ subroutine pt2_moller_plesset ($arguments) delta_e = 0.d0 endif - call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array) - h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) - do i =1,n_st + if (delta_e /= 0.d0) then + call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) + h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) + else + i_H_psi_array(:) = 0.d0 + h = 0.d0 + endif + do i =1,N_st H_pert_diag(i) = h c_pert(i) = i_H_psi_array(i) *delta_e e_2_pert(i) = c_pert(i) * i_H_psi_array(i) diff --git a/plugins/Perturbation/selection.irp.f b/plugins/Perturbation/selection.irp.f index 84cc59ae..a9a5b3bb 100644 --- a/plugins/Perturbation/selection.irp.f +++ b/plugins/Perturbation/selection.irp.f @@ -20,8 +20,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c ASSERT (N_int == N_int) ASSERT (N_selected >= 0) call omp_set_lock(H_apply_buffer_lock(1,iproc)) - smax = selection_criterion - smin = selection_criterion_min new_size = H_apply_buffer(iproc)%N_det + n_selected if (new_size > h_apply_buffer(iproc)%sze) then @@ -41,8 +39,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c select_max_out = max(select_max_out,s) enddo - - if (is_selected) then l = l+1 do j=1,N_int @@ -55,8 +51,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c enddo ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num) ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num) - smax = max(s,smax) - smin = min(selection_criterion_min,smin) endif enddo H_apply_buffer(iproc)%N_det = l @@ -65,10 +59,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num) enddo call omp_unset_lock(H_apply_buffer_lock(1,iproc)) - !$OMP CRITICAL - selection_criterion = max(selection_criterion,smax) - selection_criterion_min = min(selection_criterion_min,smin) - !$OMP END CRITICAL end BEGIN_PROVIDER [ double precision, selection_criterion ] diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 608403d4..5f364702 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -16,6 +16,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index a57c7cbf..d089e76b 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -637,7 +637,7 @@ def ninja_binaries_rule(): # c m d # # ~#~#~ # - l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && touch $out"] + l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && for i in $out ; do [ -x $$i ] && touch $$i ; done"] # ~#~#~#~#~#~ # # s t r i n g # @@ -911,7 +911,7 @@ if __name__ == "__main__": if module not in d_binaries: l_msg = ["{0} is a root module but does not contain a main file.", "- Create it in {0}", - "- Or delete {0} `qp_install_module.py uninstall {0}`", + "- Or delete {0} `qp_module.py uninstall {0}`", "- Or install a module that needs {0} with a main "] print "\n".join(l_msg).format(module.rel) diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 6194f5bc..d3c51e9a 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -99,7 +99,8 @@ class H_apply(object): deallocate(H_jj,iorder) """ - s["size_max"] = "2048" + s["size_max"] = "8192" + s["copy_buffer"] = """call copy_H_apply_buffer_to_wf if (s2_eig) then call make_s2_eigenfunction @@ -198,7 +199,9 @@ class H_apply(object): !$ call omp_unset_lock(lck) deallocate (e_2_pert_buffer, coef_pert_buffer) """ - self.data["size_max"] = "2048" + + self.data["size_max"] = "8192" + self.data["initialization"] = """ PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit """ @@ -265,7 +268,7 @@ class H_apply(object): double precision, intent(inout) :: select_max_out""" self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))" - self.data["size_max"] = "2048" + self.data["size_max"] = "8192" self.data["copy_buffer"] = """ call copy_H_apply_buffer_to_wf if (s2_eig) then diff --git a/scripts/get_basis.sh b/scripts/get_basis.sh index c708511b..22d506c6 100755 --- a/scripts/get_basis.sh +++ b/scripts/get_basis.sh @@ -46,15 +46,4 @@ then exit 1 fi -pseudo="$1" -shift - -if [[ -z $pseudo ]] -then - ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" -else - ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" -# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2 -# echo $PWD/BASIS -fi - +${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" diff --git a/scripts/module/qp_install_module.py b/scripts/module/qp_module.py similarity index 96% rename from scripts/module/qp_install_module.py rename to scripts/module/qp_module.py index b656b95a..3eda69f3 100755 --- a/scripts/module/qp_install_module.py +++ b/scripts/module/qp_module.py @@ -2,13 +2,11 @@ # -*- coding: utf-8 -*- """ Usage: - qp_install_module.py create -n [...] - qp_install_module.py download -n [...] - qp_install_module.py install ... - qp_install_module.py list (--installed | --available-local) - qp_install_module.py uninstall ... - - + qp_module.py create -n [...] + qp_module.py download -n [...] + qp_module.py install ... + qp_module.py list (--installed | --available-local) + qp_module.py uninstall Options: list: List all the modules available create: Create a new module diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py index 6ad69f10..9a62a3db 100755 --- a/scripts/pseudo/put_pseudo_in_ezfio.py +++ b/scripts/pseudo/put_pseudo_in_ezfio.py @@ -4,7 +4,7 @@ Create the pseudo potential for a given atom Usage: - put_pseudo_in_ezfio.py + put_pseudo_in_ezfio.py [] Help: atom is the Abreviation of the atom @@ -28,7 +28,7 @@ import re p = re.compile(ur'\|(\d+)><\d+\|') -def get_pseudo_str(l_atom): +def get_pseudo_str(db_dump_path,pseudo_name,l_atom): """ Run EMSL_local for getting the str of the pseudo potential @@ -53,7 +53,6 @@ def get_pseudo_str(l_atom): EMSL_root = "{0}/install/emsl/".format(qpackage_root) EMSL_path = "{0}/EMSL_api.py".format(EMSL_root) - db_path = "{0}/db/Pseudo.db".format(EMSL_root) str_ = "" @@ -63,8 +62,8 @@ def get_pseudo_str(l_atom): l_cmd_atom = ["--atom", a] l_cmd_head = [EMSL_path, "get_basis_data", - "--db_path", db_path, - "--basis", "BFD-Pseudo"] + "--db_dump_path", db_dump_path, + "--basis", pseudo_name] process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE) @@ -180,19 +179,22 @@ def get_zeff_alpha_beta(str_ele): # from elts_num_ele import name_to_elec + from math import ceil, floor z = name_to_elec[name] z_eff = z - z_remove - alpha = (z_remove / 2) - beta = (z_remove / 2) + alpha = int(ceil(z_remove / 2.)) + beta = int(floor(z_remove / 2.)) + + # Remove more alpha, than beta # _ # |_) _ _|_ ._ ._ # | \ (/_ |_ |_| | | | # - return [z_eff, alpha, beta] + return [z_remove, z_eff, alpha, beta] def add_zero(array, size, type): @@ -224,6 +226,12 @@ def make_it_square(matrix, dim, type=float): return matrix +def full_path(path): + path = os.path.expanduser(path) + path = os.path.expandvars(path) + path = os.path.abspath(path) + return path + if __name__ == "__main__": arguments = docopt(__doc__) # ___ @@ -235,19 +243,22 @@ if __name__ == "__main__": # E Z F I O # # ~#~#~#~#~ # - ezfio_path = arguments[""] - ezfio_path = os.path.expanduser(ezfio_path) - ezfio_path = os.path.expandvars(ezfio_path) - ezfio_path = os.path.abspath(ezfio_path) - + ezfio_path = full_path(arguments[""]) ezfio.set_file("{0}".format(ezfio_path)) # ~#~#~#~#~#~#~#~#~#~#~ # # P s e u d o _ d a t a # # ~#~#~#~#~#~#~#~#~#~#~ # + if arguments[""]: + db_dump_path = full_path(arguments[""]) + else: + db_dump_path= full_path("{0}/data/BFD-Pseudo.dump".format(qpackage_root)) + + pseudo_name = arguments[""] l_ele = ezfio.get_nuclei_nucl_label() - str_ = get_pseudo_str(l_ele) + + str_ = get_pseudo_str(db_dump_path,pseudo_name,l_ele) # _ # |_) _. ._ _ _ @@ -257,7 +268,7 @@ if __name__ == "__main__": l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ") if str_ele] - for i in "l_zeff v_k n_k dz_k v_kl n_kl dz_kl".split(): + for i in "l_zeff l_remove v_k n_k dz_k v_kl n_kl dz_kl".split(): exec("{0} = []".format(i)) alpha_tot = 0 @@ -296,11 +307,13 @@ if __name__ == "__main__": # Z _ e f f , a l p h a / b e t a _ e l e c # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # - zeff, alpha, beta = get_zeff_alpha_beta(str_ele) + zremove, zeff, alpha, beta = get_zeff_alpha_beta(str_ele) alpha_tot += alpha beta_tot += beta l_zeff.append(zeff) + l_remove.append(zremove) + # _ # /\ _| _| _|_ _ _ _ _|_ o _ # /--\ (_| (_| |_ (_) (/_ /_ | | (_) @@ -311,6 +324,7 @@ if __name__ == "__main__": # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # ezfio.nuclei_nucl_charge = l_zeff + ezfio.pseudo_nucl_charge_remove = l_remove alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot diff --git a/scripts/qp_convert_qmcpack_from_ezfio.py b/scripts/qp_convert_qmcpack_from_ezfio.py new file mode 100755 index 00000000..7443be68 --- /dev/null +++ b/scripts/qp_convert_qmcpack_from_ezfio.py @@ -0,0 +1,232 @@ +#!/usr/bin/python + +print "#QP -> QMCPACK" + +from ezfio import ezfio + +import sys +ezfio_path = sys.argv[1] + +ezfio.set_file(ezfio_path) + + +do_pseudo = ezfio.get_pseudo_do_pseudo() +if do_pseudo: + print "do_pseudo True" + zcore = ezfio.get_pseudo_nucl_charge_remove() +else: + print "do_pseudo False" + +n_det =ezfio.get_determinants_n_det() +if n_det == 1: + print "multi_det False" +else: + print "multi_det True" + +ao_num = ezfio.get_ao_basis_ao_num() +print "ao_num", ao_num + +mo_num = ezfio.get_mo_basis_mo_tot_num() +print "mo_num", mo_num + + +alpha = ezfio.get_electrons_elec_alpha_num() +beta = ezfio.get_electrons_elec_beta_num() +print "elec_alpha_num", alpha +print "elec_beta_num", beta +print "elec_tot_num", alpha + beta +print "spin_multiplicity", 2*(alpha-beta)+1 + +l_label = ezfio.get_nuclei_nucl_label() +l_charge = ezfio.get_nuclei_nucl_charge() +l_coord = ezfio.get_nuclei_nucl_coord() + +l_coord_str = [" ".join(map(str,i)) for i in l_coord] + +print "nucl_num",len(l_label) +print "Atomic coord in Bohr" + +for i,t in enumerate(zip(l_label,l_charge,l_coord_str)): + try : + l = (t[0],t[1]+zcore[i],t[1]) + except NameError: + l = t + print " ".join(map(str,l)) + + +import subprocess +process = subprocess.Popen(['qp_print_basis', ezfio_path], stdout=subprocess.PIPE) +out, err = process.communicate() + +basis_raw, sym_raw, mo_raw = out.split("\n\n\n") + +basis_without_header = "\n".join(basis_raw.split("\n")[7:]) +for i,l in enumerate(l_label): + basis_without_header=basis_without_header.replace('Atom {0}'.format(i+1),l) + +print "BEGIN_BASIS_SET" +print "" +print basis_without_header +print "END_BASIS_SET" + +# _ +# |\/| / \ _ +# | | \_/ _> +# +def same_character(item1): + return item1==item1[0]* len(item1) + +def compare_gamess_style(item1, item2): + if len(item1) < len(item2): + return -1 + elif len(item1) > len(item2): + return 1 + elif same_character(item1) and same_character(item2): + if item1 < item2: + return -1 + else: + return 1 + elif same_character(item1) and not same_character(item2): + return -1 + elif not same_character(item1) and same_character(item2): + return 1 + else: + return compare_gamess_style(item1[:-1],item2[:-1]) + +def expend_and_order_sym(str_): + #Expend + for i,c in enumerate(str_): + try: + n = int(c) + except ValueError: + pass + else: + str_ = str_[:i-1] + str_[i-1]*n + str_[i+1:] + + #Order by frequency + return "".join(sorted(str_,key=str_.count,reverse=True)) + +def get_nb_permutation(str_): + + l = len(str_)-1 + if l==0: + return 1 + else: + return 2*(2*l + 1) + +## We will order the symetry +l_sym_without_header = sym_raw.split("\n")[3:-2] + +l_l_sym = [i.split() for i in l_sym_without_header] + +for l in l_l_sym: + l[2] = expend_and_order_sym(l[2]) + +l_l_sym_iter = iter(l_l_sym) +for i,l in enumerate(l_l_sym_iter): + n = get_nb_permutation(l[2]) + if n !=1: + l_l_sym[i:i+n] = sorted(l_l_sym[i:i+n],key=lambda x : x[2], cmp=compare_gamess_style) + for next_ in range(n-1): + next(l_l_sym_iter) + +#Is orderd now + +l_block = mo_raw.split("\n\n")[5:-1] + + +l_block_format=[] + +print "" +print "BEGIN_MO" +for block in l_block: + print "" + l_ligne = block.split("\n") + print l_ligne.pop(0) + + for l in l_l_sym: + i = int(l[0]) - 1 + i_a = int(l[1]) - 1 + sym = l[2] + + print l_label[i_a],sym,l_ligne[i] + +print "END_MO" + +if do_pseudo: + print "" + print "BEGIN_PSEUDO" + klocmax = ezfio.get_pseudo_pseudo_klocmax() + kmax = ezfio.get_pseudo_pseudo_kmax() + lmax = ezfio.get_pseudo_pseudo_lmax() + + + n_k = ezfio.get_pseudo_pseudo_n_k() + v_k = ezfio.get_pseudo_pseudo_v_k() + dz_k = ezfio.get_pseudo_pseudo_dz_k() + + n_kl = ezfio.get_pseudo_pseudo_n_kl() + v_kl = ezfio.get_pseudo_pseudo_v_kl() + dz_kl = ezfio.get_pseudo_pseudo_dz_kl() + + def list_to_string(l): + return " ".join(map(str,l)) + + for i,a in enumerate(l_label): + + l_str = [] + + l_dump = [] + for k in range(klocmax): + if v_k[k][i]: + l_ = list_to_string([v_k[k][i], n_k[k][i]+2, dz_k[k][i]]) + l_dump.append(l_) + + l_str.append(l_dump) + for l in range(lmax+1): + l_dump = [] + for k in range(kmax): + if v_kl[l][k][i]: + l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i]+2, dz_kl[l][k][i]]) + l_dump.append(l_) + if l_dump: + l_str.append(l_dump) + + str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE" + print str_.format(a,i+1,zcore[i],len(l_str)) + + for i, l in enumerate(l_str): + str_ = "FOR L= {0} COEFF N ZETA" + print str_.format(len(l_str)-i-1) + for ii, ll in enumerate(l): + print " ",ii+1, ll + + str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS." + print str_.format(sum(zcore)) + print "END_PSEUDO" + +print "" +print "BEGIN_DET" +print "" +print "mo_num", mo_num +print "det_num", n_det +print "" + +psi_det = ezfio.get_determinants_psi_det() +psi_coef = ezfio.get_determinants_psi_coef()[0] + + +for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef,psi_det): + print c + for det in l_det_bit_alpha: + bin_det_raw = "{0:b}".format(det)[::-1] + bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw)) + print bin_det + + for det in l_det_bit_beta: + bin_det_raw = "{0:b}".format(det)[::-1] + bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw)) + print bin_det + print "" + +print "END_DET" \ No newline at end of file diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst index e0a487fe..0596085c 100644 --- a/src/AO_Basis/README.rst +++ b/src/AO_Basis/README.rst @@ -117,7 +117,7 @@ Documentation :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_overlap_abs `_ +`ao_overlap_abs `_ Overlap between absolute value of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index 27a79b4f..ea426c2f 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -24,13 +24,14 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num BEGIN_DOC ! Coefficients including the AO normalization END_DOC - double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3) + double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c integer :: l, powA(3), nz - integer :: i,j + integer :: i,j,k nz=100 C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 + ao_coef_normalized = 0.d0 do i=1,ao_num powA(1) = ao_power(i,1) powA(2) = ao_power(i,2) @@ -39,6 +40,17 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) enddo + ! Normalization of the contracted basis functions + norm = 0.d0 + do j=1,ao_prim_num(i) + do k=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) + norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) + enddo + enddo + do j=1,ao_prim_num(i) + ao_coef_normalized(i,j) = ao_coef_normalized(i,j)/sqrt(norm) + enddo enddo END_PROVIDER diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index 4a128f43..697ef620 100644 --- a/src/Bitmask/README.rst +++ b/src/Bitmask/README.rst @@ -80,7 +80,7 @@ Documentation Bitmask to include all possible single excitations from Hartree-Fock -`core_bitmask `_ +`core_bitmask `_ Reunion of the inactive, active and virtual bitmasks @@ -142,7 +142,7 @@ Documentation Hartree Fock bit mask -`i_bitmask_gen `_ +`i_bitmask_gen `_ Current bitmask for the generators @@ -150,7 +150,7 @@ Documentation Bitmasks for the inactive orbitals that are excited in post CAS method -`inact_virt_bitmask `_ +`inact_virt_bitmask `_ Reunion of the inactive and virtual bitmasks @@ -158,7 +158,7 @@ Documentation Undocumented -`list_inact `_ +`list_inact `_ Undocumented @@ -167,7 +167,7 @@ Documentation occupations "list(N_int*bit_kind_size,2) -`list_virt `_ +`list_virt `_ Undocumented @@ -219,11 +219,11 @@ Documentation Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask -`reunion_of_bitmask `_ +`reunion_of_bitmask `_ Reunion of the inactive, active and virtual bitmasks -`unpaired_alpha_electrons `_ +`unpaired_alpha_electrons `_ Bitmask reprenting the unpaired alpha electrons in the HF_bitmask diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 29588369..f54532ca 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -141,6 +141,19 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen enddo endif + integer :: i + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,s_hole,k) ) + generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,s_part,k) ) + generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,d_hole1,k) ) + generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,d_part1,k) ) + generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask_restart(i,ispin,d_hole2,k) ) + generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask_restart(i,ispin,d_part2,k) ) + enddo + enddo + enddo END_PROVIDER @@ -172,7 +185,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_ if (exists) then call ezfio_get_bitmasks_generators(generators_bitmask) else - integer :: k, ispin + integer :: k, ispin, i do k=1,N_generators_bitmask do ispin=1,2 generators_bitmask(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1) @@ -185,6 +198,18 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_ enddo endif + do k=1,N_generators_bitmask + do ispin=1,2 + do i=1,N_int + generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,s_hole,k) ) + generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,s_part,k) ) + generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,d_hole1,k) ) + generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,d_part1,k) ) + generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask(i,ispin,d_hole2,k) ) + generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask(i,ispin,d_part2,k) ) + enddo + enddo + enddo END_PROVIDER BEGIN_PROVIDER [ integer, N_cas_bitmask ] @@ -223,7 +248,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) END_DOC logical :: exists - integer :: i,i_part,i_gen,j + integer :: i,i_part,i_gen,j,k PROVIDE ezfio_filename call ezfio_has_bitmasks_cas(exists) @@ -240,14 +265,21 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] else i_part = 2 i_gen = 1 - do j = 1, N_cas_bitmask - do i = 1, N_int + do j=1, N_cas_bitmask + do i=1, N_int cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen) cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen) enddo enddo endif endif + do i=1,N_cas_bitmask + do j = 1, N_cas_bitmask + do k=1,N_int + cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k,j)) + enddo + enddo + enddo END_PROVIDER diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index 9613c6c1..4ab84b7a 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -44,7 +44,7 @@ default: False type: Threshold doc: Thresholds of Davidson's algorithm interface: ezfio,provider,ocaml -default: 1.e-8 +default: 1.e-12 [threshold_generators] type: Threshold diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index 2611fb12..75668f6a 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -97,25 +97,28 @@ end subroutine subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) - + implicit none integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2) double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1) integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2) - integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in + integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2 integer(bit_kind) :: miniList(N_int, 2, N_det) integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni $declarations + integer(bit_kind), parameter :: one = 1_bit_kind p1_mask(:,:) = 0_bit_kind p2_mask(:,:) = 0_bit_kind - p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(1_8,iand(fh1-1,bit_kind_size-1)) - p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(1_8,iand(fh2-1,bit_kind_size-1)) + + p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(one,iand(fh1-1,bit_kind_size-1)) + p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(one,iand(fh2-1,bit_kind_size-1)) key_mask(:,:) = key_in(:,:) - key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(1_8,iand(fh1-1,bit_kind_size-1)) - key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(1_8,iand(fh2-1,bit_kind_size-1)) - + key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1)) + key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1)) + + call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters ) end subroutine @@ -261,6 +264,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl ! Build array of the non-zero integrals of second excitation $filter_integrals + if (ispin == 1) then integer :: jjj @@ -269,7 +273,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl i_b = occ_hole_tmp(kk,other_spin) ASSERT (i_b > 0) ASSERT (i_b <= mo_tot_num) - do jjj=1,N_elec_in_key_part_2(other_spin) ! particule + do jjj=1,N_elec_in_key_part_2(other_spin) ! particle j_b = occ_particle_tmp(jjj,other_spin) ASSERT (j_b > 0) ASSERT (j_b <= mo_tot_num) diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 19eec306..bd5c91ab 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -316,7 +316,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_i_h_psi0_sc2 `_ +`filter_connected_i_h_psi0_sc2 `_ standard filter_connected_i_H_psi but returns in addition .br the array of the index of the non connected determinants to key1 diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 9aeb658e..e5d243f4 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -10,7 +10,7 @@ double precision :: ck, cl, ckl double precision :: phase integer :: h1,h2,p1,p2,s1,s2, degree - integer :: exc(0:2,2,2),n_occ_alpha + integer :: exc(0:2,2,2),n_occ(2) double precision, allocatable :: tmp_a(:,:), tmp_b(:,:) if(only_single_double_dm)then @@ -22,7 +22,7 @@ one_body_dm_mo_beta = 0.d0 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & - !$OMP tmp_a, tmp_b, n_occ_alpha)& + !$OMP tmp_a, tmp_b, n_occ)& !$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,& !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,& !$OMP mo_tot_num) @@ -31,8 +31,7 @@ tmp_b = 0.d0 !$OMP DO SCHEDULE(dynamic) do k=1,N_det - call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int) - call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int) + call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int) do m=1,N_states ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m) do l=1,elec_alpha_num @@ -182,13 +181,10 @@ subroutine set_natural_mos END_DOC character*(64) :: label double precision, allocatable :: tmp(:,:) - allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2))) - ! Negation to have the occupied MOs first after the diagonalization - tmp = one_body_dm_mo label = "Natural" - call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,-1) - deallocate(tmp) +! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1) + call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label) end subroutine save_natural_mos diff --git a/src/Determinants/filter_connected.irp.f b/src/Determinants/filter_connected.irp.f index 1bf76dc4..8635d921 100644 --- a/src/Determinants/filter_connected.irp.f +++ b/src/Determinants/filter_connected.irp.f @@ -98,6 +98,130 @@ subroutine filter_connected(key1,key2,Nint,sze,idx) end +subroutine getMobiles(key,key_mask, mobiles,Nint) + use bitmasks + integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2) + integer,intent(out) :: mobiles(2) + integer,intent(in) :: Nint + + integer(bit_kind) :: mobileMask(Nint,2) + integer :: list(Nint*bit_kind_size), nel + + do j=1,Nint + mobileMask(j,1) = xor(key(j,1), key_mask(j,1)) + mobileMask(j,2) = xor(key(j,2), key_mask(j,2)) + end do + + call bitstring_to_list(mobileMask(:,1), list(:), nel, Nint) + if(nel == 2) then + mobiles(1) = list(1) + mobiles(2) = list(2) + else if(nel == 1) then + mobiles(1) = list(1) + call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint) + mobiles(2) = list(1) + mo_tot_num + else + call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint) + mobiles(1) = list(1) + mo_tot_num + mobiles(2) = list(2) + mo_tot_num + end if +end subroutine + + +subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) + use bitmasks + integer, intent(in) :: Nint, N_minilist + integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) + + integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4) + integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4) + + integer :: i,j,k,nt,n_element(2) + integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1) + integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) + + + do i=1,Nint + key_mask_neg(i,1) = not(key_mask(i,1)) + key_mask_neg(i,2) = not(key_mask(i,2)) + end do + + N_microlist(:) = 0 + + do i=1, N_minilist + do j=1,Nint + mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) + mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) + end do + + call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint) + call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint) + + if(n_element(1) + n_element(2) /= 4) then + N_microlist(0) = N_microlist(0) + 1 + else + do j=1,n_element(1) + nt = list(j,1) + N_microlist(nt) = N_microlist(nt) + 1 + end do + + do j=1,n_element(2) + nt = list(j,2) + mo_tot_num + N_microlist(nt) = N_microlist(nt) + 1 + end do + end if + end do + + ptr_microlist(0) = 1 + do i=1,mo_tot_num*2+1 + ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) + end do + + cur_microlist(:) = ptr_microlist(:) + + do i=1, N_minilist + do j=1,Nint + mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) + mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) + end do + + call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint) + call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint) + + + if(n_element(1) + n_element(2) /= 4) then + idx_microlist(cur_microlist(0)) = i + microlist(:,:,cur_microlist(0)) = minilist(:,:,i) + cur_microlist(0) = cur_microlist(0) + 1 + else + do j=1,n_element(1) + nt = list(j,1) + idx_microlist(cur_microlist(nt)) = i + microlist(:,:,cur_microlist(nt)) = minilist(:,:,i) + cur_microlist(nt) = cur_microlist(nt) + 1 + end do + + do j=1,n_element(2) + nt = list(j,2) + mo_tot_num + idx_microlist(cur_microlist(nt)) = i + microlist(:,:,cur_microlist(nt)) = minilist(:,:,i) + cur_microlist(nt) = cur_microlist(nt) + 1 + end do + end if + end do +end subroutine + + +subroutine merdge(mic, idx_mic, N_mic, mic0, idx_mic0, N_mic0, Nint) + use bitmasks + integer(bit_kind) :: mic(Nint,2,N_mic), mic0(Nint,2,*) + integer :: idx_mic(N_mic), idx_mic0(N_mic0), N_mic, N_mic0 + + mic0(:,:,N_mic0+1:N_mic0+N_mic) = mic(:,:,:) + idx_mic0(N_mic0+1:N_mic0+N_mic) = idx_mic(:) +end subroutine + + subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) use bitmasks BEGIN_DOC diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index c7183a64..90e717bc 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,6 +203,14 @@ output_bitmask Output file for Bitmask +output_cisd + Output file for CISD + + +output_cisd_selected + Output file for CISD_selected + + `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files @@ -219,6 +227,10 @@ output_ezfio_files Output file for Ezfio_files +output_fcidump + Output file for FCIdump + + output_full_ci Output file for Full_CI @@ -247,12 +259,8 @@ output_moguess Output file for MOGuess -output_mrcc_cassd - Output file for MRCC_CASSD - - -output_mrcc_utils - Output file for MRCC_Utils +output_mp2 + Output file for MP2 output_nuclei @@ -271,18 +279,14 @@ output_pseudo Output file for Pseudo -output_psiref_cas - Output file for Psiref_CAS - - -output_psiref_utils - Output file for Psiref_Utils - - output_selectors_full Output file for Selectors_full +output_singlerefmethod + Output file for SingleRefMethod + + output_utils Output file for Utils @@ -291,6 +295,10 @@ output_utils Initial CPU and wall times when printing in the output files +output_zmq + Output file for ZMQ + + `write_bool `_ Write an logical value in output diff --git a/src/Integrals_Bielec/.gitignore b/src/Integrals_Bielec/.gitignore index f4bdeaca..ad6b465d 100644 --- a/src/Integrals_Bielec/.gitignore +++ b/src/Integrals_Bielec/.gitignore @@ -13,6 +13,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/src/Integrals_Bielec/README.rst b/src/Integrals_Bielec/README.rst index f09d1a9c..a22d791d 100644 --- a/src/Integrals_Bielec/README.rst +++ b/src/Integrals_Bielec/README.rst @@ -31,6 +31,7 @@ Needed Modules * `Pseudo `_ * `Bitmask `_ +* `ZMQ `_ Documentation ============= @@ -47,7 +48,7 @@ Documentation i(r1) j(r1) 1/r12 k(r2) l(r2) -`ao_bielec_integral_schwartz `_ +`ao_bielec_integral_schwartz `_ Needed to compute Schwartz inequalities @@ -61,6 +62,14 @@ Documentation i(r1) j(r2) 1/r12 k(r1) l(r2) +`ao_bielec_integrals_in_map_collector `_ + Collects results from the AO integral calculation + + +`ao_bielec_integrals_in_map_slave `_ + Computes a buffer of integrals + + `ao_integrals_map `_ AO integrals @@ -89,7 +98,7 @@ Documentation Frees the memory of the AO map -`clear_mo_map `_ +`clear_mo_map `_ Frees the memory of the MO map @@ -97,6 +106,10 @@ Documentation Compute AO 1/r12 integrals for all i and fixed j,k,l +`compute_ao_integrals_jl `_ + Parallel client for AO integrals + + `disk_access_ao_integrals `_ Read/Write AO integrals from/to disk [ Write | Read | None ] @@ -109,15 +122,15 @@ Documentation Compute integrals on the fly -`dump_ao_integrals `_ +`dump_ao_integrals `_ Save to disk the $ao integrals -`dump_mo_integrals `_ +`dump_mo_integrals `_ Save to disk the $ao integrals -`eri `_ +`eri `_ ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) @@ -139,7 +152,7 @@ Documentation t_w(i,2,k) = t(i) -`general_primitive_integral `_ +`general_primitive_integral `_ Computes the integral where p,q,r,s are Gaussian primitives @@ -161,11 +174,11 @@ Documentation Returns the number of elements in the AO map -`get_mo_bielec_integral `_ +`get_mo_bielec_integral `_ Returns one integral in the MO basis -`get_mo_bielec_integral_schwartz `_ +`get_mo_bielec_integral_schwartz `_ Returns one integral in the MO basis @@ -174,47 +187,47 @@ Documentation i for j,k,l fixed. -`get_mo_bielec_integrals_existing_ik `_ +`get_mo_bielec_integrals_ij `_ Returns multiple integrals in the MO basis, all - i(1)j(1) 1/r12 k(2)l(2) - i for j,k,l fixed. + i(1)j(2) 1/r12 k(1)l(2) + i, j for k,l fixed. -`get_mo_map_size `_ +`get_mo_map_size `_ Return the number of elements in the MO map -`give_polynom_mult_center_x `_ +`give_polynom_mult_center_x `_ subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) -`i_x1_new `_ +`i_x1_new `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult `_ +`i_x1_pol_mult `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a1 `_ +`i_x1_pol_mult_a1 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a2 `_ +`i_x1_pol_mult_a2 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_recurs `_ +`i_x1_pol_mult_recurs `_ recursive function involved in the bielectronic integral -`i_x2_new `_ +`i_x2_new `_ recursive function involved in the bielectronic integral -`i_x2_pol_mult `_ +`i_x2_pol_mult `_ recursive function involved in the bielectronic integral @@ -222,21 +235,21 @@ Documentation Create new entry into AO map -`insert_into_mo_integrals_map `_ +`insert_into_mo_integrals_map `_ Create new entry into MO map, or accumulate in an existing entry -`integrale_new `_ +`integrale_new `_ calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1) -`load_ao_integrals `_ +`load_ao_integrals `_ Read from disk the $ao integrals -`load_mo_integrals `_ +`load_mo_integrals `_ Read from disk the $ao integrals @@ -244,43 +257,43 @@ Documentation Returns one integral in the MO basis -`mo_bielec_integral_jj `_ +`mo_bielec_integral_jj `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_anti `_ +`mo_bielec_integral_jj_anti `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_anti_from_ao `_ +`mo_bielec_integral_jj_anti_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_exchange `_ +`mo_bielec_integral_jj_exchange `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_exchange_from_ao `_ +`mo_bielec_integral_jj_exchange_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_from_ao `_ +`mo_bielec_integral_jj_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_schwartz `_ +`mo_bielec_integral_schwartz `_ Needed to compute Schwartz inequalities @@ -304,7 +317,7 @@ Documentation Aligned n_pt_max_integrals -`n_pt_sup `_ +`n_pt_sup `_ Returns the upper boundary of the degree of the polynomial involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 53ce68e9..07416e61 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -40,24 +40,22 @@ double precision function ao_bielec_integral(i,j,k,l) L_center(p) = nucl_coord(num_l,p) enddo + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral + do p = 1, ao_prim_num(i) - double precision :: coef1 coef1 = ao_coef_normalized_ordered_transp(p,i) do q = 1, ao_prim_num(j) - double precision :: coef2 coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - double precision :: p_inv,q_inv call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & I_power,J_power,I_center,J_center,dim1) p_inv = 1.d0/pp do r = 1, ao_prim_num(k) - double precision :: coef3 coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) do s = 1, ao_prim_num(l) - double precision :: coef4 coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - double precision :: general_primitive_integral call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & K_power,L_power,K_center,L_center,dim1) @@ -65,7 +63,7 @@ double precision function ao_bielec_integral(i,j,k,l) integral = general_primitive_integral(dim1, & P_new,P_center,fact_p,pp,p_inv,iorder_p, & Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_bielec_integral += coef4 * integral + ao_bielec_integral = ao_bielec_integral + coef4 * integral enddo ! s enddo ! r enddo ! q @@ -94,7 +92,7 @@ double precision function ao_bielec_integral(i,j,k,l) I_power(1),J_power(1),K_power(1),L_power(1), & I_power(2),J_power(2),K_power(2),L_power(2), & I_power(3),J_power(3),K_power(3),L_power(3)) - ao_bielec_integral += coef4 * integral + ao_bielec_integral = ao_bielec_integral + coef4 * integral enddo ! s enddo ! r enddo ! q @@ -129,8 +127,8 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) num_k = ao_nucl(k) num_l = ao_nucl(l) ao_bielec_integral_schwartz_accel = 0.d0 - double precision :: thresh - thresh = ao_integrals_threshold*ao_integrals_threshold + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) @@ -181,18 +179,18 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) P_new,P_center,fact_p,pp,p_inv,iorder_p, & P_new,P_center,fact_p,pp,p_inv,iorder_p) * & coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thresh) then + if (schwartz_kl(0,0)*schwartz_ij < thr) then cycle endif do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thresh) then + if (schwartz_kl(0,r)*schwartz_ij < thr) then cycle endif double precision :: coef3 coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) do s = 1, ao_prim_num(l) double precision :: coef4 - if (schwartz_kl(s,r)*schwartz_ij < thresh) then + if (schwartz_kl(s,r)*schwartz_ij < thr) then cycle endif coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) @@ -246,16 +244,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) I_power(1),J_power(1),I_power(1),J_power(1), & I_power(2),J_power(2),I_power(2),J_power(2), & I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thresh) then + if (schwartz_kl(0,0)*schwartz_ij < thr) then cycle endif do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thresh) then + if (schwartz_kl(0,r)*schwartz_ij < thr) then cycle endif coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) do s = 1, ao_prim_num(l) - if (schwartz_kl(s,r)*schwartz_ij < thresh) then + if (schwartz_kl(s,r)*schwartz_ij < thr) then cycle endif coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) @@ -295,11 +293,10 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value) ! Compute AO 1/r12 integrals for all i and fixed j,k,l END_DOC + include 'Utils/constants.include.F' integer, intent(in) :: j,k,l,sze real(integral_kind), intent(out) :: buffer_value(sze) double precision :: ao_bielec_integral - double precision :: thresh - thresh = ao_integrals_threshold integer :: i @@ -339,8 +336,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] integer :: i,j,k,l double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 - double precision :: thresh - thresh = ao_integrals_threshold + include 'Utils/constants.include.F' ! For integrals file integer(key_kind),allocatable :: buffer_i(:) @@ -348,7 +344,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] real(integral_kind),allocatable :: buffer_value(:) integer :: n_integrals, rc - integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax + integer :: kk, m, j1, i1, lmax integral = ao_bielec_integral(1,1,1,1) @@ -368,55 +364,21 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] call wall_time(wall_1) call cpu_time(cpu_1) - integer(ZMQ_PTR) :: zmq_socket_rep_inproc, zmq_socket_push_inproc - zmq_socket_rep_inproc = f77_zmq_socket(zmq_context, ZMQ_REP) - rc = f77_zmq_bind(zmq_socket_rep_inproc, 'inproc://req_rep') - if (rc /= 0) then - stop 'Unable to connect zmq_socket_rep_inproc' - endif + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') + - integer(ZMQ_PTR) :: thread(0:nproc) - external :: ao_bielec_integrals_in_map_slave, ao_bielec_integrals_in_map_collector - rc = pthread_create( thread(0), ao_bielec_integrals_in_map_collector ) - ! Create client threads - do i=1,nproc - rc = pthread_create( thread(i), ao_bielec_integrals_in_map_slave ) - enddo - - character*(64) :: message_string - - do l = ao_num, 1, -1 - rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0) - print *, l - ! TODO : error handling - ASSERT (rc >= 0) - ASSERT (message == 'get_ao_integrals') - rc = f77_zmq_send( zmq_socket_rep_inproc, l, 4, 0) - enddo - do i=1,nproc - rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0) - ! TODO : error handling - ASSERT (rc >= 0) - ASSERT (message == 'get_ao_integrals') - rc = f77_zmq_send( zmq_socket_rep_inproc, 0, 4, 0) - enddo - ! TODO terminer thread(0) - - rc = f77_zmq_unbind(zmq_socket_rep_inproc, 'inproc://req_rep') - do i=1,nproc - rc = pthread_join( thread(i) ) + character*(32) :: task + + do l=1,ao_num + write(task,*) 'triangle', l + call add_task_to_taskserver(zmq_to_qp_run_socket,task) enddo - zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH) - rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull') - if (rc /= 0) then - stop 'Unable to connect zmq_socket_push_inproc' - endif - rc = f77_zmq_send( zmq_socket_push_inproc, -1, 4, ZMQ_SNDMORE) - rc = f77_zmq_send( zmq_socket_push_inproc, 0_key_kind, key_kind, ZMQ_SNDMORE) - rc = f77_zmq_send( zmq_socket_push_inproc, 0_integral_kind, integral_kind, 0) - - rc = pthread_join( thread(0) ) + external :: ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector + call new_parallel_threads(ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector) + + call end_parallel_job(zmq_to_qp_run_socket,'ao_integrals') print*, 'Sorting the map' call map_sort(ao_integrals_map) @@ -513,11 +475,11 @@ double precision function general_primitive_integral(dim, & enddo n_Ix = 0 do ix = 0, iorder_p(1) - if (abs(P_new(ix,1)) < 1.d-8) cycle + if (abs(P_new(ix,1)) < thresh) cycle a = P_new(ix,1) do jx = 0, iorder_q(1) d = a*Q_new(jx,1) - if (abs(d) < 1.d-8) cycle + if (abs(d) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) !DEC$ FORCEINLINE @@ -534,11 +496,11 @@ double precision function general_primitive_integral(dim, & enddo n_Iy = 0 do iy = 0, iorder_p(2) - if (abs(P_new(iy,2)) > 1.d-8) then + if (abs(P_new(iy,2)) > thresh) then b = P_new(iy,2) do jy = 0, iorder_q(2) e = b*Q_new(jy,2) - if (abs(e) < 1.d-8) cycle + if (abs(e) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) !DEC$ FORCEINLINE @@ -556,11 +518,11 @@ double precision function general_primitive_integral(dim, & enddo n_Iz = 0 do iz = 0, iorder_p(3) - if (abs(P_new(iz,3)) > 1.d-8) then + if (abs(P_new(iz,3)) > thresh) then c = P_new(iz,3) do jz = 0, iorder_q(3) f = c*Q_new(jz,3) - if (abs(f) < 1.d-8) cycle + if (abs(f) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) !DEC$ FORCEINLINE @@ -1214,10 +1176,10 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) integer :: i,k double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 - double precision :: thresh + double precision :: thr integer :: kk, m, j1, i1 - thresh = ao_integrals_threshold + thr = ao_integrals_threshold n_integrals = 0 @@ -1232,15 +1194,15 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) if (i1 > j1) then exit endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then cycle endif - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then cycle endif !DIR$ FORCEINLINE integral = ao_bielec_integral(i,k,j,l) - if (abs(integral) < thresh) then + if (abs(integral) < thr) then cycle endif n_integrals += 1 diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f index 7aa59c0d..818247ff 100644 --- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f +++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f @@ -1,4 +1,20 @@ -subroutine ao_bielec_integrals_in_map_slave +subroutine ao_bielec_integrals_in_map_slave_tcp + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + call ao_bielec_integrals_in_map_slave(0) +end + +subroutine ao_bielec_integrals_in_map_slave_inproc + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + call ao_bielec_integrals_in_map_slave(1) +end + +subroutine ao_bielec_integrals_in_map_slave(thread) use map_module use f77_zmq implicit none @@ -6,51 +22,65 @@ subroutine ao_bielec_integrals_in_map_slave ! Computes a buffer of integrals END_DOC + integer, intent(in) :: thread + integer :: j,l,n_integrals integer :: rc - character*(8), external :: zmq_port - integer(ZMQ_PTR) :: zmq_socket_req_inproc, zmq_socket_push_inproc real(integral_kind), allocatable :: buffer_value(:) integer(key_kind), allocatable :: buffer_i(:) + + integer :: worker_id, task_id + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + integer(ZMQ_PTR) :: zmq_socket_push +! zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH) + zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_REQ ) + if (thread == 1) then + rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_pull_inproc_address)) + else + rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_push_tcp_address)) + endif + if (rc /= 0) then + stop 'Unable to connect zmq_socket_push_tcp' + endif allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) - ! Sockets - zmq_socket_req_inproc = f77_zmq_socket(zmq_context, ZMQ_REQ) - rc = f77_zmq_connect(zmq_socket_req_inproc, 'inproc://req_rep') - if (rc /= 0) then - stop 'Unable to connect zmq_socket_req_inproc' - endif + call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH) - rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull') - if (rc /= 0) then - stop 'Unable to connect zmq_socket_push_inproc' - endif - - - - rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0) - rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0) - - do while (l > 0) - rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0) - - do j = 1, l - if (ao_overlap_abs(j,l) < ao_integrals_threshold) then - cycle - endif - call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) - rc = f77_zmq_send( zmq_socket_push_inproc, n_integrals, 4, ZMQ_SNDMORE) - rc = f77_zmq_send( zmq_socket_push_inproc, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) - rc = f77_zmq_send( zmq_socket_push_inproc, buffer_value, integral_kind*n_integrals, 0) - enddo - rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0) + do + call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) + if (task_id == 0) then + exit + endif + read(task,*) j, l + call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) + rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) + rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0) + call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) enddo deallocate( buffer_i, buffer_value ) - rc = f77_zmq_disconnect(zmq_socket_req_inproc, 'inproc://req_rep') + integer :: finished + call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id,finished) + + if (finished /= 0) then + rc = f77_zmq_send( zmq_socket_push, -1, 4, 0) + rc = f77_zmq_recv( zmq_socket_push, ok, 2, ZMQ_NOBLOCK) + endif + + rc = f77_zmq_disconnect(zmq_socket_push,trim(zmq_socket_push_tcp_address)) + rc = f77_zmq_close(zmq_socket_push) + end @@ -64,36 +94,27 @@ subroutine ao_bielec_integrals_in_map_collector integer :: j,l,n_integrals integer :: rc - character*(8), external :: zmq_port - integer(ZMQ_PTR) :: zmq_socket_pull_inproc real(integral_kind), allocatable :: buffer_value(:) integer(key_kind), allocatable :: buffer_i(:) allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) - zmq_socket_pull_inproc = f77_zmq_socket(zmq_context, ZMQ_PULL) - rc = f77_zmq_bind(zmq_socket_pull_inproc, 'inproc://push_pull') - if (rc /= 0) then - stop 'Unable to connect zmq_socket_pull_inproc' - endif - n_integrals = 0 do while (n_integrals >= 0) - rc = f77_zmq_recv( zmq_socket_pull_inproc, n_integrals, 4, 0) - if (n_integrals > -1) then - rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind*n_integrals, 0) - rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind*n_integrals, 0) + rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) + if (n_integrals >= 0) then + rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) + rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) else - rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind, 0) - rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind, 0) + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) endif enddo - rc = f77_zmq_unbind(zmq_socket_pull_inproc, 'inproc://push_pull') - deallocate( buffer_i, buffer_value ) + end diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 83f0ce05..0ff14168 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -70,7 +70,7 @@ subroutine add_integrals_to_map(mask_ijkl) integer :: i1,j1,k1,l1, ii1, kmax, thread_num integer :: i2,i3,i4 - double precision,parameter :: thr_coef = 0.d0 + double precision,parameter :: thr_coef = 1.d-10 PROVIDE ao_bielec_integrals_in_map diff --git a/src/Integrals_Bielec/qp_ao_ints.irp.f b/src/Integrals_Bielec/qp_ao_ints.irp.f new file mode 100644 index 00000000..dbeee9d7 --- /dev/null +++ b/src/Integrals_Bielec/qp_ao_ints.irp.f @@ -0,0 +1,20 @@ +program qp_ao_ints + implicit none + BEGIN_DOC +! Increments a running calculation to compute AO integrals + END_DOC + + ! Set the state of the ZMQ + zmq_state = 'ao_integrals' + + ! Provide everything needed + double precision :: integral, ao_bielec_integral + integral = ao_bielec_integral(1,1,1,1) + + !$OMP PARALLEL DEFAULT(PRIVATE) + call ao_bielec_integrals_in_map_slave_tcp + !$OMP END PARALLEL + + print *, 'Done' +end + diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f index 09b67425..3c23b458 100644 --- a/src/Integrals_Monoelec/pot_ao_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f @@ -26,7 +26,7 @@ n_pt_in = n_pt_max_integrals - !$OMP DO SCHEDULE (guided) + !$OMP DO SCHEDULE (dynamic) do j = 1, ao_num num_A = ao_nucl(j) @@ -81,23 +81,17 @@ integer :: power_A(3),power_B(3) integer :: i,j,k,l,n_pt_in,m double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult - ! Important for OpenMP ao_nucl_elec_integral_per_atom = 0.d0 - - do k = 1, nucl_num - C_center(1) = nucl_coord(k,1) - C_center(2) = nucl_coord(k,2) - C_center(3) = nucl_coord(k,3) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, & - !$OMP num_A,num_B,c,n_pt_in) & - !$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & - !$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center) + !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B, & + !$OMP num_A,num_B,c,n_pt_in,C_center) & + !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & + !$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num) n_pt_in = n_pt_max_integrals - !$OMP DO SCHEDULE (guided) + !$OMP DO SCHEDULE (dynamic) double precision :: c do j = 1, ao_num @@ -108,29 +102,33 @@ A_center(1) = nucl_coord(num_A,1) A_center(2) = nucl_coord(num_A,2) A_center(3) = nucl_coord(num_A,3) - do i = 1, ao_num - power_B(1)= ao_power(i,1) - power_B(2)= ao_power(i,2) - power_B(3)= ao_power(i,3) - num_B = ao_nucl(i) - B_center(1) = nucl_coord(num_B,1) - B_center(2) = nucl_coord(num_B,2) - B_center(3) = nucl_coord(num_B,3) - c = 0.d0 - do l=1,ao_prim_num(j) - alpha = ao_expo_ordered_transp(l,j) - do m=1,ao_prim_num(i) - beta = ao_expo_ordered_transp(m,i) - c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) & - * ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i) + do k = 1, nucl_num + C_center(1) = nucl_coord(k,1) + C_center(2) = nucl_coord(k,2) + C_center(3) = nucl_coord(k,3) + do i = 1, ao_num + power_B(1)= ao_power(i,1) + power_B(2)= ao_power(i,2) + power_B(3)= ao_power(i,3) + num_B = ao_nucl(i) + B_center(1) = nucl_coord(num_B,1) + B_center(2) = nucl_coord(num_B,2) + B_center(3) = nucl_coord(num_B,3) + c = 0.d0 + do l=1,ao_prim_num(j) + alpha = ao_expo_ordered_transp(l,j) + do m=1,ao_prim_num(i) + beta = ao_expo_ordered_transp(m,i) + c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) & + * ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i) + enddo enddo + ao_nucl_elec_integral_per_atom(i,j,k) = -c enddo - ao_nucl_elec_integral_per_atom(i,j,k) = -c enddo enddo !$OMP END DO !$OMP END PARALLEL - enddo END_PROVIDER @@ -173,7 +171,7 @@ include 'Utils/constants.include.F' enddo const_factor = dist*rho const = p * dist_integral - if(const_factor.ge.80.d0)then + if(const_factor > 80.d0)then NAI_pol_mult = 0.d0 return endif @@ -377,10 +375,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) Y(ix) = 0.d0 enddo call I_x2_pol_mult_mono_elec(c-1,R1x,R1xp,R2x,X,nx,n_pt_in) - do ix=0,nx - X(ix) *= c - enddo - call multiply_poly(X,nx,R2x,2,d,nd) + do ix=0,nx + X(ix) *= dble(c) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) ny=0 call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,Y,ny,n_pt_in) call multiply_poly(Y,ny,R1x,2,d,nd) @@ -392,10 +390,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) nx = 0 call I_x1_pol_mult_mono_elec(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in) ! print*,'nx a-2,c= ',nx - do ix=0,nx - X(ix) *= a-1 - enddo - call multiply_poly(X,nx,R2x,2,d,nd) + do ix=0,nx + X(ix) *= dble(a-1) + enddo + call multiply_poly(X,nx,R2x,2,d,nd) ! print*,'nd out = ',nd nx = nd @@ -405,7 +403,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) call I_x1_pol_mult_mono_elec(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in) ! print*,'nx a-1,c-1 = ',nx do ix=0,nx - X(ix) *= c + X(ix) *= dble(c) enddo call multiply_poly(X,nx,R2x,2,d,nd) ny=0 @@ -446,7 +444,7 @@ recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) call I_x1_pol_mult_mono_elec(0,c-2,R1x,R1xp,R2x,X,nx,dim) ! print*,'nx 0,c-2 = ',nx do ix=0,nx - X(ix) *= c-1 + X(ix) *= dble(c-1) enddo call multiply_poly(X,nx,R2x,2,d,nd) ! print*,'nd = ',nd diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index e18bc006..615ed127 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -15,6 +15,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu BEGIN_DOC ! Local pseudo-potential END_DOC + include 'Utils/constants.include.F' double precision :: alpha, beta, gama, delta integer :: num_A,num_B double precision :: A_center(3),B_center(3),C_center(3) @@ -24,16 +25,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 integer :: thread_num - !$ integer :: omp_get_thread_num + integer :: omp_get_thread_num ao_pseudo_integral_local = 0.d0 - !! Dump array - integer, allocatable :: n_k_dump(:) - double precision, allocatable :: v_k_dump(:), dz_k_dump(:) - - allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) - print*, 'Providing the nuclear electron pseudo integrals (local)' call wall_time(wall_1) @@ -44,11 +39,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP v_k_dump,n_k_dump, dz_k_dump, & !$OMP wall_0,wall_2,thread_num) & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& !$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, & - !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k,& + !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,& !$OMP wall_1) !$ thread_num = omp_get_thread_num() @@ -75,7 +69,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu c = 0.d0 if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& - < 1.d-10) then + < thresh) then cycle endif do k = 1, nucl_num @@ -84,11 +78,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu C_center(1:3) = nucl_coord(k,1:3) - v_k_dump = pseudo_v_k(k,1:pseudo_klocmax) - n_k_dump = pseudo_n_k(k,1:pseudo_klocmax) - dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax) - - c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump,& + c = c + Vloc(pseudo_klocmax, & + pseudo_v_k_transp (1,k), & + pseudo_n_k_transp (1,k), & + pseudo_dz_k_transp(1,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) enddo @@ -112,8 +105,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP END PARALLEL - deallocate(n_k_dump,v_k_dump, dz_k_dump) - END_PROVIDER @@ -122,25 +113,20 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu BEGIN_DOC ! Local pseudo-potential END_DOC + include 'Utils/constants.include.F' double precision :: alpha, beta, gama, delta integer :: num_A,num_B double precision :: A_center(3),B_center(3),C_center(3) integer :: power_A(3),power_B(3) integer :: i,j,k,l,n_pt_in,m double precision :: Vloc, Vpseudo - !$ integer :: omp_get_thread_num + integer :: omp_get_thread_num double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 integer :: thread_num ao_pseudo_integral_non_local = 0.d0 - !! Dump array - integer, allocatable :: n_kl_dump(:,:) - double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:) - - allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) - print*, 'Providing the nuclear electron pseudo integrals (non-local)' call wall_time(wall_1) @@ -150,14 +136,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,& !$OMP num_A,num_B,Z,c,n_pt_in, & - !$OMP n_kl_dump, v_kl_dump, dz_kl_dump, & !$OMP wall_0,wall_2,thread_num) & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,& !$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,& - !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl,& + !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,& !$OMP wall_1) !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE (guided) do j = 1, ao_num @@ -181,22 +167,21 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu c = 0.d0 if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))& - < 1.d-10) then + < thresh) then cycle endif - + do k = 1, nucl_num double precision :: Z Z = nucl_charge(k) C_center(1:3) = nucl_coord(k,1:3) - n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax) - v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax) - dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax) - - c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center) - + c = c + Vpseudo(pseudo_lmax,pseudo_kmax, & + pseudo_v_kl_transp(1,0,k), & + pseudo_n_kl_transp(1,0,k), & + pseudo_dz_kl_transp(1,0,k), & + A_center,power_A,alpha,B_center,power_B,beta,C_center) enddo ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -215,13 +200,48 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu enddo !$OMP END DO + !$OMP END PARALLEL - deallocate(n_kl_dump,v_kl_dump, dz_kl_dump) - END_PROVIDER + BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ] +&BEGIN_PROVIDER [ integer , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ] +&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)] + implicit none + BEGIN_DOC + ! Transposed arrays for pseudopotentials + END_DOC + integer :: i,j + do j=1,nucl_num + do i=1,pseudo_klocmax + pseudo_v_k_transp (i,j) = pseudo_v_k (j,i) + pseudo_n_k_transp (i,j) = pseudo_n_k (j,i) + pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i) + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ] +&BEGIN_PROVIDER [ integer , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ] +&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)] + implicit none + BEGIN_DOC + ! Transposed arrays for pseudopotentials + END_DOC + + integer :: i,j,l + do j=1,nucl_num + do l=0,pseudo_lmax + do i=1,pseudo_kmax + pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l) + pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l) + pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l) + enddo + enddo + enddo +END_PROVIDER diff --git a/src/Integrals_Monoelec/spread_dipole_ao.irp.f b/src/Integrals_Monoelec/spread_dipole_ao.irp.f index d7aa738a..5611ec7f 100644 --- a/src/Integrals_Monoelec/spread_dipole_ao.irp.f +++ b/src/Integrals_Monoelec/spread_dipole_ao.irp.f @@ -55,11 +55,11 @@ beta = ao_expo_ordered_transp(l,i) call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1) - accu_x += c*(tmp*overlap_y*overlap_z) + accu_x += c*tmp*overlap_y*overlap_z call overlap_bourrin_spread(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1) - accu_y += c*(tmp*overlap_x*overlap_z) + accu_y += c*tmp*overlap_x*overlap_z call overlap_bourrin_spread(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1) - accu_z += c*(tmp*overlap_y*overlap_x) + accu_z += c*tmp*overlap_y*overlap_x enddo enddo ao_spread_x(i,j) = accu_x @@ -130,11 +130,11 @@ call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1) - accu_x = accu_x + c*(tmp*overlap_y*overlap_z) + accu_x = accu_x + c*tmp*overlap_y*overlap_z call overlap_bourrin_dipole(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1) - accu_y = accu_y + c*(tmp*overlap_x*overlap_z) + accu_y = accu_y + c*tmp*overlap_x*overlap_z call overlap_bourrin_dipole(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1) - accu_z = accu_z + c*(tmp*overlap_y*overlap_x) + accu_z = accu_z + c*tmp*overlap_y*overlap_x enddo enddo ao_dipole_x(i,j) = accu_x diff --git a/src/Integrals_Monoelec/var_pt2_ratio.irp.f b/src/Integrals_Monoelec/var_pt2_ratio.irp.f deleted file mode 100644 index e69de29b..00000000 diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index a912636d..e9ba5cf5 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -15,6 +15,8 @@ Nuclei Pseudo Utils ezfio_interface.irp.f +guess_overlap irpf90.make irpf90_entities -tags \ No newline at end of file +tags +truncate_mos \ No newline at end of file diff --git a/src/MOGuess/H_CORE_guess.irp.f b/src/MOGuess/H_CORE_guess.irp.f index b65fe07d..d3e2eef9 100644 --- a/src/MOGuess/H_CORE_guess.irp.f +++ b/src/MOGuess/H_CORE_guess.irp.f @@ -5,8 +5,6 @@ program H_CORE_guess END_DOC implicit none character*(64) :: label - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1), & diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index 86f352a9..06a21370 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -43,6 +43,10 @@ Documentation supposed to be the Identity +`guess_mimi `_ + Produce `H_core` MO orbital + + `h_core_guess `_ Produce `H_core` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ @@ -51,3 +55,7 @@ Documentation `hcore_guess `_ Produce `H_core` MO orbital + +`prog_truncate_mo `_ + Truncate MO set + diff --git a/src/MOGuess/guess_overlap.irp.f b/src/MOGuess/guess_overlap.irp.f index c2f090e5..7d75e118 100644 --- a/src/MOGuess/guess_overlap.irp.f +++ b/src/MOGuess/guess_overlap.irp.f @@ -5,8 +5,6 @@ program guess_mimi implicit none character*(64) :: label - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(ao_overlap, & size(ao_overlap,1), & diff --git a/src/MOGuess/h_core_guess_routine.irp.f b/src/MOGuess/h_core_guess_routine.irp.f index 605c7c8a..23899160 100644 --- a/src/MOGuess/h_core_guess_routine.irp.f +++ b/src/MOGuess/h_core_guess_routine.irp.f @@ -4,8 +4,6 @@ subroutine hcore_guess END_DOC implicit none character*(64) :: label - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1), & diff --git a/src/MOGuess/mo_ortho_lowdin.irp.f b/src/MOGuess/mo_ortho_lowdin.irp.f index c73bb553..90672b5e 100644 --- a/src/MOGuess/mo_ortho_lowdin.irp.f +++ b/src/MOGuess/mo_ortho_lowdin.irp.f @@ -1,4 +1,3 @@ - BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)] implicit none BEGIN_DOC @@ -8,13 +7,9 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)] END_DOC integer :: i,j,k,l double precision :: tmp_matrix(ao_num_align,ao_num),accu + tmp_matrix(:,:) = 0.d0 do j=1, ao_num - do i=1, ao_num - tmp_matrix(i,j) = 0.d0 - enddo - enddo - do i=1, ao_num - tmp_matrix(i,i) = 1.d0 + tmp_matrix(j,j) = 1.d0 enddo call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num) do i=1, ao_num @@ -23,6 +18,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)] enddo enddo END_PROVIDER + BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)] implicit none BEGIN_DOC @@ -40,7 +36,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num) do j=1, ao_num c = 0.d0 do l=1, ao_num - c = ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l) + c += ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l) enddo do i=1, ao_num ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c diff --git a/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f b/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f new file mode 100644 index 00000000..9c61ebcd --- /dev/null +++ b/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f @@ -0,0 +1,25 @@ +BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1,c_j1 + + ao_ortho_canonical_nucl_elec_integral = 0.d0 + !$OMP PARALLEL DO DEFAULT(none) & + !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) & + !$OMP SHARED(mo_tot_num,ao_num,ao_ortho_canonical_coef, & + !$OMP ao_ortho_canonical_nucl_elec_integral, ao_nucl_elec_integral) + do i = 1, mo_tot_num + do j = 1, mo_tot_num + do i1 = 1,ao_num + c_i1 = ao_ortho_canonical_coef(i1,i) + do j1 = 1,ao_num + c_j1 = c_i1*ao_ortho_canonical_coef(j1,j) + ao_ortho_canonical_nucl_elec_integral(j,i) = ao_ortho_canonical_nucl_elec_integral(j,i) + & + c_j1 * ao_nucl_elec_integral(j1,i1) + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + diff --git a/src/MO_Basis/README.rst b/src/MO_Basis/README.rst index 87df08b1..afc6008b 100644 --- a/src/MO_Basis/README.rst +++ b/src/MO_Basis/README.rst @@ -76,11 +76,11 @@ Documentation by convention, the '-' MO is in the greater index (max(j,k)) -`mo_as_eigvectors_of_mo_matrix `_ +`mo_as_eigvectors_of_mo_matrix `_ Undocumented -`mo_as_eigvectors_of_mo_matrix_sort_by_observable `_ +`mo_as_eigvectors_of_mo_matrix_sort_by_observable `_ Undocumented @@ -116,7 +116,7 @@ Documentation Undocumented -`mo_sort_by_observable `_ +`mo_sort_by_observable `_ Undocumented @@ -143,3 +143,7 @@ Documentation `save_mos `_ Undocumented + +`save_mos_truncated `_ + Undocumented + diff --git a/src/MO_Basis/ao_ortho_canonical.irp.f b/src/MO_Basis/ao_ortho_canonical.irp.f new file mode 100644 index 00000000..f9862abb --- /dev/null +++ b/src/MO_Basis/ao_ortho_canonical.irp.f @@ -0,0 +1,41 @@ + BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)] +&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ] + implicit none + BEGIN_DOC +! matrix of the coefficients of the mos generated by the +! orthonormalization by the S^{-1/2} canonical transformation of the aos +! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital + END_DOC + integer :: i + ao_ortho_canonical_coef(:,:) = 0.d0 + do i=1,ao_num + ao_ortho_canonical_coef(i,i) = 1.d0 + enddo + call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num) +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)] + implicit none + BEGIN_DOC +! overlap matrix of the ao_ortho_canonical +! supposed to be the Identity + END_DOC + integer :: i,j,k,l + double precision :: c + do j=1, ao_ortho_canonical_num + do i=1, ao_ortho_canonical_num + ao_ortho_canonical_overlap(i,j) = 0.d0 + enddo + enddo + do j=1, ao_ortho_canonical_num + do k=1, ao_num + c = 0.d0 + do l=1, ao_num + c += ao_ortho_canonical_coef(l,j) * ao_overlap(l,k) + enddo + do i=1, ao_ortho_canonical_num + ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * c + enddo + enddo + enddo +END_PROVIDER diff --git a/src/MO_Basis/mo_overlap.irp.f b/src/MO_Basis/mo_overlap.irp.f index 9b8b48f0..c7e146bc 100644 --- a/src/MO_Basis/mo_overlap.irp.f +++ b/src/MO_Basis/mo_overlap.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)] integer :: i,j,n,l double precision :: f integer :: lmax - lmax = iand(ao_num,-4) + lmax = (ao_num/4) * 4 !$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) & !$OMP PRIVATE(i,j,n,l) & !$OMP SHARED(mo_overlap,mo_coef,ao_overlap, & diff --git a/src/MO_Basis/mos.irp.f b/src/MO_Basis/mos.irp.f index 016b48ad..5756b7de 100644 --- a/src/MO_Basis/mos.irp.f +++ b/src/MO_Basis/mos.irp.f @@ -9,8 +9,9 @@ BEGIN_PROVIDER [ integer, mo_tot_num ] if (exists) then call ezfio_get_mo_basis_mo_tot_num(mo_tot_num) else - mo_tot_num = ao_num + mo_tot_num = ao_ortho_canonical_num endif + call write_int(6,mo_tot_num,'mo_tot_num') ASSERT (mo_tot_num > 0) END_PROVIDER @@ -56,7 +57,14 @@ END_PROVIDER deallocate(buffer) else ! Orthonormalized AO basis - mo_coef = 0. + do i=1,mo_tot_num + do j=1,ao_num + mo_coef(j,i) = ao_ortho_canonical_coef(j,i) + enddo + do j=ao_num+1,ao_num_align + mo_coef(j,i) = 0.d0 + enddo + enddo endif END_PROVIDER diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 0d8ef5fa..462addc0 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -100,6 +100,53 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign) mo_label = label end +subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) + implicit none + integer,intent(in) :: lda,m,n + character*(64), intent(in) :: label + double precision, intent(in) :: matrix(lda,n) + + integer :: i,j + double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A + + call write_time(output_mo_basis) + if (m /= mo_tot_num) then + print *, irp_here, ': Error : m/= mo_tot_num' + stop 1 + endif + + allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num_align,m),D(m),Vt(lda,n)) + + do j=1,n + do i=1,m + A(i,j) = matrix(i,j) + enddo + enddo + mo_coef_new = mo_coef + + call svd(A,lda,U,lda,D,Vt,lda,m,n) + + write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**' + write (output_mo_basis,'(A)'), '' + write (output_mo_basis,'(A)'), 'Eigenvalues' + write (output_mo_basis,'(A)'), '-----------' + write (output_mo_basis,'(A)'), '' + write (output_mo_basis,'(A)'), '======== ================' + + do i=1,m + write (output_mo_basis,'(I8,X,F16.10)'), i,D(i) + enddo + write (output_mo_basis,'(A)'), '======== ================' + write (output_mo_basis,'(A)'), '' + + call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1)) + deallocate(A,mo_coef_new,U,Vt,D) + call write_time(output_mo_basis) + + mo_label = label +end + subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label) implicit none integer,intent(in) :: n,m diff --git a/src/Pseudo/EZFIO.cfg b/src/Pseudo/EZFIO.cfg index 58df78a0..fc23b678 100644 --- a/src/Pseudo/EZFIO.cfg +++ b/src/Pseudo/EZFIO.cfg @@ -1,3 +1,10 @@ +[nucl_charge_remove] +doc: Nuclear charges removed +type:double precision +size: (nuclei.nucl_num) +interface: ezfio, provider + + [pseudo_klocmax] doc: test type:integer diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index e3ef0bfe..bcfd43b8 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -42,11 +42,90 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) end +subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) + implicit none + BEGIN_DOC + ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. + ! + ! overlap : overlap matrix + ! + ! LDA : leftmost dimension of overlap array + ! + ! N : Overlap matrix is NxN (array is (LDA,N) ) + ! + ! C : Coefficients of the vectors to orthogonalize. On exit, + ! orthogonal vectors + ! + ! LDC : leftmost dimension of C + ! + ! m : Coefficients matrix is MxN, ( array is (LDC,N) ) + ! + END_DOC + + integer, intent(in) :: lda, ldc, n + integer, intent(out) :: m + double precision, intent(in) :: overlap(lda,n) + double precision, intent(inout) :: C(ldc,n) + double precision, allocatable :: U(:,:) + double precision, allocatable :: Vt(:,:) + double precision, allocatable :: D(:) + double precision, allocatable :: S_half(:,:) + !DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D + integer :: info, i, j + + allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n)) + + call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) + + m=n + do i=1,n + if ( D(i) >= 1.d-6 ) then + D(i) = 1.d0/dsqrt(D(i)) + else + m = i-1 + print *, 'Removed Linear dependencies below:', 1.d0/D(m) + exit + endif + enddo + do i=m+1,n + print *, D(i) + D(i) = 0.d0 + enddo + + do i=1,m + if ( D(i) >= 1.d5 ) then + print *, 'Warning: Basis set may have linear dependence problems' + endif + enddo + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(S_half,U,D,Vt,n,C,m) & + !$OMP PRIVATE(i,j) + + !$OMP DO + do j=1,n + do i=1,n + S_half(i,j) = U(i,j)*D(j) + enddo + do i=1,n + U(i,j) = C(i,j) + enddo + enddo + !$OMP END DO + + !$OMP END PARALLEL + + call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1)) + deallocate (U, Vt, D, S_half) + +end + subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) implicit none BEGIN_DOC - ! Compute C_new=C_old.S^-1/2 canonical orthogonalization. + ! Compute C_new=C_old.S^-1/2 orthogonalization. ! ! overlap : overlap matrix ! @@ -70,9 +149,8 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) double precision :: Vt(lda,n) double precision :: D(n) double precision :: S_half(lda,n) - double precision,allocatable :: work(:) - !DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D, work - integer :: info, lwork, i, j, k + !DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D + integer :: info, i, j, k call svd(overlap,lda,U,ldc,D,Vt,lda,m,n) @@ -82,7 +160,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) !$OMP DO do i=1,n - if ( D(i) < 1.d-12 ) then + if ( D(i) < 1.d-6 ) then D(i) = 0.d0 else D(i) = 1.d0/dsqrt(D(i)) @@ -94,13 +172,15 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) !$OMP END DO do k=1,n - !$OMP DO - do j=1,n - do i=1,n - S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j) + if (D(k) /= 0.d0) then + !$OMP DO + do j=1,n + do i=1,n + S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j) + enddo enddo - enddo - !$OMP END DO NOWAIT + !$OMP END DO NOWAIT + endif enddo !$OMP BARRIER diff --git a/src/Utils/README.rst b/src/Utils/README.rst index e3c36e71..ecd5db56 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -36,7 +36,7 @@ Documentation Compute 1st dimension such that it is aligned for vectorization. -`apply_rotation `_ +`apply_rotation `_ Apply the rotation found by find_rotation @@ -122,7 +122,7 @@ Documentation 1/n! -`find_rotation `_ +`find_rotation `_ Find A.C = B @@ -148,7 +148,7 @@ Documentation Undocumented -`get_pseudo_inverse `_ +`get_pseudo_inverse `_ Find C = A^-1 @@ -420,7 +420,7 @@ Documentation contains the new order of the elements. -`lapack_diag `_ +`lapack_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -431,7 +431,7 @@ Documentation .br -`lapack_diag_s2 `_ +`lapack_diag_s2 `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -442,7 +442,7 @@ Documentation .br -`lapack_diagd `_ +`lapack_diagd `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -453,7 +453,7 @@ Documentation .br -`lapack_partial_diag `_ +`lapack_partial_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -482,7 +482,7 @@ Documentation Number of current OpenMP threads -`ortho_lowdin `_ +`ortho_lowdin `_ Compute C_new=C_old.S^-1/2 canonical orthogonalization. .br overlap : overlap matrix @@ -597,7 +597,7 @@ Documentation to be in integer*8 format -`set_zero_extra_diag `_ +`set_zero_extra_diag `_ Undocumented @@ -615,6 +615,15 @@ Documentation Stop the progress bar +`svd `_ + Compute A = U.D.Vt + .br + LDx : leftmost dimension of x + .br + Dimsneion of A is m x n + .br + + `trap_signals `_ What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine. diff --git a/src/Utils/constants.include.F b/src/Utils/constants.include.F index 632dc50b..991ef80a 100644 --- a/src/Utils/constants.include.F +++ b/src/Utils/constants.include.F @@ -1,4 +1,4 @@ -integer, parameter :: max_dim = 255 +integer, parameter :: max_dim = 511 integer, parameter :: SIMD_vector = 32 double precision, parameter :: pi = dacos(-1.d0) @@ -8,3 +8,4 @@ double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0) double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0) double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0)) double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0)) +double precision, parameter :: thresh = 1.d-15 diff --git a/src/Utils/integration.irp.f b/src/Utils/integration.irp.f index e9c3f9ab..ad57c52d 100644 --- a/src/Utils/integration.irp.f +++ b/src/Utils/integration.irp.f @@ -78,7 +78,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha, !DEC$ FORCEINLINE call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) - if (fact_k < 1.d-8) then + if (fact_k < thresh) then fact_k = 0.d0 return endif @@ -210,7 +210,7 @@ subroutine gaussian_product(a,xa,b,xb,k,p,xp) xab(3) = xa(3)-xb(3) ab = ab*p_inv k = ab*(xab(1)*xab(1)+xab(2)*xab(2)+xab(3)*xab(3)) - if (k > 20.d0) then + if (k > 40.d0) then k=0.d0 return endif @@ -249,7 +249,7 @@ subroutine gaussian_product_x(a,xa,b,xb,k,p,xp) xab = xa-xb ab = ab*p_inv k = ab*xab*xab - if (k > 20.d0) then + if (k > 40.d0) then k=0.d0 return endif @@ -580,7 +580,7 @@ double precision function rint_large_n(n,rho) enddo t2=0.d0 do l=0,k - t2=t2+(-1.d0)**l/fact(l+1)/fact(k-l) + t2=t2+(-1.d0)**l/(fact(l+1)*fact(k-l)) enddo alpha_k=t2*fact(k+1)*fact(k)*(-1.d0)**k alpha_k= alpha_k/t1 diff --git a/src/Utils/one_e_integration.irp.f b/src/Utils/one_e_integration.irp.f index fd15054e..1b74f430 100644 --- a/src/Utils/one_e_integration.irp.f +++ b/src/Utils/one_e_integration.irp.f @@ -150,19 +150,19 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,& integer :: i do i = 1,iorder_p(1) - overlap_x += P_new(i,1) * F_integral_tab(i) + overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i) enddo call gaussian_product_x(alpha,A_center(1),beta,B_center(1),fact_p,p,P_center(1)) overlap_x *= fact_p do i = 1,iorder_p(2) - overlap_y += P_new(i,2) * F_integral_tab(i) + overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i) enddo call gaussian_product_x(alpha,A_center(2),beta,B_center(2),fact_p,p,P_center(2)) overlap_y *= fact_p do i = 1,iorder_p(3) - overlap_z += P_new(i,3) * F_integral_tab(i) + overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i) enddo call gaussian_product_x(alpha,A_center(3),beta,B_center(3),fact_p,p,P_center(3)) overlap_z *= fact_p diff --git a/src/ZMQ/NEEDED_CHILDREN_MODULES b/src/ZMQ/NEEDED_CHILDREN_MODULES index 8b137891..19028952 100644 --- a/src/ZMQ/NEEDED_CHILDREN_MODULES +++ b/src/ZMQ/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ - +Utils diff --git a/src/ZMQ/README.rst b/src/ZMQ/README.rst index 9a12751d..f189ce24 100644 --- a/src/ZMQ/README.rst +++ b/src/ZMQ/README.rst @@ -5,11 +5,38 @@ ZMQ Socket address : defined as an environment variable : QP_RUN_ADDRESS -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +`qp_run_address `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`zmq_context `_ + Context for the ZeroMQ library + + +`zmq_port `_ + Undocumented + + +`zmq_port_start `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`zmq_socket_pull `_ + Socket which pulls the results (2) + + +`zmq_socket_push `_ + Socket on which to push the results (1) + + +`zmq_to_qp_run_socket `_ + Socket on which the qp_run process replies + diff --git a/src/ZMQ/zmq.irp.f b/src/ZMQ/zmq.irp.f index 1577e12f..234271a0 100644 --- a/src/ZMQ/zmq.irp.f +++ b/src/ZMQ/zmq.irp.f @@ -20,10 +20,10 @@ END_PROVIDER character*(128) :: buffer call getenv('QP_RUN_ADDRESS',buffer) if (trim(buffer) == '') then - stop 'QP_RUN_ADDRESS environment variable not defined' + print *, 'This run should be started with the qp_run command' + stop -1 endif - print *, trim(buffer) integer :: i do i=len(buffer),1,-1 if ( buffer(i:i) == ':') then @@ -44,62 +44,301 @@ function zmq_port(ishift) end -BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_to_qp_run_socket ] +function new_zmq_to_qp_run_socket() implicit none BEGIN_DOC ! Socket on which the qp_run process replies END_DOC integer :: rc - zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) - rc = f77_zmq_connect(zmq_to_qp_run_socket, trim(qp_run_address)) + character*(8), external :: zmq_port + integer(ZMQ_PTR) :: new_zmq_to_qp_run_socket + + new_zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) + rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0))) if (rc /= 0) then - stop 'Unable to connect zmq_to_qp_run_socket' + stop 'Unable to connect new_zmq_to_qp_run_socket' endif integer :: i i=4 - rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, i) + rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, i) if (rc /= 0) then - stop 'Unable to set send timout in zmq_to_qp_run_socket' + stop 'Unable to set send timout in new_zmq_to_qp_run_socket' endif - rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, i) + rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, i) if (rc /= 0) then - stop 'Unable to set recv timout in zmq_to_qp_run_socket' + stop 'Unable to set recv timout in new_zmq_to_qp_run_socket' endif -END_PROVIDER +end -BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_push ] - implicit none - BEGIN_DOC - ! Socket on which to push the results (1) - END_DOC - integer :: rc - character*(64) :: address - character*(8), external :: zmq_port - zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH) - address = trim(qp_run_address)//':'//zmq_port(1) - rc = f77_zmq_connect(zmq_socket_push, trim(address)) - if (rc /= 0) then - stop 'Unable to connect zmq_socket_push' - endif - -END_PROVIDER -BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_pull ] + BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_pull ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ] +&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ] implicit none BEGIN_DOC ! Socket which pulls the results (2) END_DOC integer :: rc - character*(64) :: address character*(8), external :: zmq_port - zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_PULL) - address = 'tcp://*:'//zmq_port(2) - rc = f77_zmq_bind(zmq_socket_pull, trim(address)) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + + zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(1) + zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(1) + zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(1) + +! zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_PULL) + zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_REP ) + rc = f77_zmq_bind(zmq_socket_pull, zmq_socket_pull_tcp_address) + rc = f77_zmq_bind(zmq_socket_pull, zmq_socket_pull_inproc_address) if (rc /= 0) then - stop 'Unable to connect zmq_socket_pull' + stop 'Unable to bind zmq_socket_pull (tcp)' endif - + END_PROVIDER + BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_thread, (0:nproc) ] +&BEGIN_PROVIDER [ character*(128), zmq_state ] + implicit none + BEGIN_DOC +! Threads executing work through the ZeroMQ interface + END_DOC + zmq_thread = 0_ZMQ_PTR + zmq_state = 'No_state' +END_PROVIDER + +subroutine new_parallel_job(zmq_to_qp_run_socket,name) + implicit none + BEGIN_DOC +! Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + END_DOC + character*(*), intent(in) :: name + + character*(512) :: message + integer :: rc + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + message = 'new_job '//name//' '//zmq_socket_push_tcp_address//' '//zmq_socket_pull_inproc_address + rc = f77_zmq_send(zmq_to_qp_run_socket,message,len(trim(message)),0) + rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0) + message = trim(message(1:rc)) + if (message(1:2) /= 'ok') then + print *, 'Unable to start parallel job : '//name + stop 1 + endif + + zmq_state = name + SOFT_TOUCH zmq_state zmq_thread + +end + +subroutine new_parallel_threads(slave,collector) + implicit none + BEGIN_DOC +! Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + END_DOC + external :: slave, collector + integer :: i,rc + + + rc = pthread_create( zmq_thread(0), collector) + do i=1,nproc + rc = pthread_create( zmq_thread(i), slave ) + enddo + SOFT_TOUCH zmq_thread zmq_state + +end + +subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + implicit none + BEGIN_DOC +! Connect to the task server and obtain the worker ID + END_DOC + integer, intent(out) :: worker_id + integer, intent(in) :: thread + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + + character*(512) :: message + character*(128) :: reply, state, address + integer :: rc + + if (thread == 1) then + rc = f77_zmq_send(zmq_to_qp_run_socket, "connect inproc", 14, 0) + else + rc = f77_zmq_send(zmq_to_qp_run_socket, "connect tcp", 11, 0) + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + read(message,*) reply, state, worker_id, address + if ( (trim(reply) /= 'connect_reply') .and. & + (trim(state) /= trim(zmq_state)) ) then + print *, 'Reply: ', trim(reply) + print *, 'State: ', trim(state), '/', trim(zmq_state) + print *, 'Address: ', trim(address) + stop -1 + endif + +end + +subroutine disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id,finished) + implicit none + BEGIN_DOC +! Disconnect from the task server + END_DOC + integer, intent(in) :: worker_id + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(out) :: finished + + integer :: rc + character*(64) :: message, reply, state + write(message,*) 'disconnect '//trim(zmq_state), worker_id + + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0) + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + + read(message,*) reply, state, finished + if ( (trim(reply) /= 'disconnect_reply').or. & + (trim(state) /= zmq_state) ) then + print *, 'Unable to disconnect' + print *, trim(message) + stop -1 + endif + +end + +subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task) + implicit none + BEGIN_DOC +! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + character*(*), intent(in) :: task + + integer :: rc + character*(512) :: message + write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task) + + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0) + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + if (trim(message) /= 'ok') then + print *, trim(task) + print *, 'Unable to add the next task' + stop -1 + endif + +end + +subroutine task_done_to_taskserver(zmq_to_qp_run_socket,worker_id, task_id) + implicit none + BEGIN_DOC +! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id, task_id + + integer :: rc + character*(512) :: message + write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id + + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0) + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + if (trim(message) /= 'ok') then + print *, 'Unable to send task_done message' + stop -1 + endif + +end + +subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task) + implicit none + BEGIN_DOC +! Get a task from the task server + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(out) :: task_id + character*(512), intent(out) :: task + + character*(512) :: message + character*(64) :: reply + integer :: rc + + write(message,*) 'get_task '//trim(zmq_state), worker_id + + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0) + + rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) + message = trim(message(1:rc)) + read(message,*) reply + if (trim(reply) == 'get_task_reply') then + read(message,*) reply, task_id + rc = 15 + do while (message(rc:rc) == ' ') + rc += 1 + enddo + do while (message(rc:rc) /= ' ') + rc += 1 + enddo + rc += 1 + task = message(rc:) + else if (trim(reply) == 'terminate') then + task_id = 0 + task = 'terminate' + else + print *, 'Unable to get the next task' + print *, trim(message) + stop -1 + endif + +end + + +subroutine end_parallel_job(zmq_to_qp_run_socket,name) + implicit none + BEGIN_DOC +! End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + character*(*), intent(in) :: name + + character*(512) :: message + integer :: i,rc + + if (name /= zmq_state) then + stop 'Wrong end of job' + endif + + ! Wait for Slaves + do i=1,nproc + rc = pthread_join( zmq_thread(i) ) + if (rc /= 0) then + print *, 'Unable to join thread : ', i + stop -1 + endif + zmq_thread(i) = 0 + print *, 'joined ', i + enddo + ! Wait for collector + rc = pthread_join( zmq_thread(0) ) + zmq_thread(0) = 0 + print *, 'joined ', 0 + zmq_state = 'No_state' + character*(8), external :: zmq_port + rc = f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0))) + rc = f77_zmq_close(zmq_to_qp_run_socket) + + + SOFT_TOUCH zmq_thread zmq_state + +end diff --git a/testing_no_regression/SO2.xyz b/testing_no_regression/SO2.xyz deleted file mode 100644 index 5b6fca03..00000000 --- a/testing_no_regression/SO2.xyz +++ /dev/null @@ -1,5 +0,0 @@ -3 -SO2 Geo: Experiment Mult: 1 symmetry: 32 -O 0.0 1.2371 0.7215 -O 0.0 -1.2371 0.7215 -S 0.0 0.0 0.0 diff --git a/testing_no_regression/methane.xyz b/testing_no_regression/methane.xyz deleted file mode 100644 index ce509a90..00000000 --- a/testing_no_regression/methane.xyz +++ /dev/null @@ -1,7 +0,0 @@ -5 -methane molecule (in ångströms) -C 0.000000 0.000000 0.000000 -H 0.000000 0.000000 1.089000 -H 1.026719 0.000000 -0.363000 -H -0.513360 -0.889165 -0.363000 -H -0.513360 0.889165 -0.363000 diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py deleted file mode 100755 index fda06256..00000000 --- a/testing_no_regression/unit_test.py +++ /dev/null @@ -1,404 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -import unittest -import subprocess -import os -import sys - -qpackage_root = os.environ['QP_ROOT'] - -EZFIO = "{0}/install/EZFIO".format(qpackage_root) -sys.path = [EZFIO + "/Python"] + sys.path - -from ezfio import ezfio -from collections import defaultdict -from collections import namedtuple - -Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo']) - -# ~#~#~ # -# O p t # -# ~#~#~ # - -precision = 5.e-7 - -# A test get a geo file and a basis file. -# A global dict containt the result for this test -# A test return True or Raise a error ! -# More ezfio condition you set, beter it is - - -# You cannot order the test flow. -# So if you dont whant to remarque on test (for example the HF), set -# a global variable and check for it -global has_hf_alredy -has_hf_alredy = False - -global filename_check - - -def init_folder(geo, basis, mult=1, pseudo=False, ezfio_name=None): - ''' - Take a geo in arg (aka a existing geo.xyz in test/) - And create the geo.ezfio with the adeguate basis and multipliciti - DO NOT CHECK IS THE EZFIO FOLDER ALREADY EXIST - ''' - - if not ezfio_name: - ezfio_name = geo - - if pseudo: - cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -p -o {3}.ezfio" - else: - cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -o {3}.ezfio" - - subprocess.check_call([cmd.format(basis, mult, geo, ezfio_name)], - shell=True) - -def get_error_message(l_exepected, l_cur): - l_msg = ["Need {0} get {1} error is {2}".format(i, j, abs(i - j)) - for i, j in zip(l_exepected, l_cur)] - return "\n" + "\n".join(l_msg) - - -# _ -# / |_ _ _ | o ._ ._ _|_ -# \_ | | (/_ (_ |< | | | |_) |_| |_ -# | -def check_disk_acess(geo, basis, mult=1): - - import uuid - filename = str(uuid.uuid4()) - - # ~#~#~#~ # - # I n i t # - # ~#~#~#~ # - - init_folder(geo, basis, mult, ezfio_name=filename) - ezfio.set_file("{0}.ezfio".format(filename)) - - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - # S e t _ p a r a m e t e r # - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - - # Test 1 - ezfio.integrals_bielec_disk_access_ao_integrals = "Write" - cmd = "qp_edit -c {0}.ezfio".format(filename) - subprocess.check_call([cmd], shell=True) - - # Test 2 - ezfio.integrals_bielec_disk_access_ao_integrals = "IculeAcess" - cmd = "qp_edit -c {0}.ezfio".format(filename) - - try: - subprocess.check_call([cmd], shell=True) - return_code = False - except subprocess.CalledProcessError: - return_code = True - - # ~#~#~#~#~#~#~#~ # - # F i n a l i z e # - # ~#~#~#~#~#~#~#~ # - - if return_code: - subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True) - return return_code - - -def check_mo_guess(geo, basis, mult=1): - - import uuid - filename = str(uuid.uuid4()) - - # ~#~#~#~ # - # I n i t # - # ~#~#~#~ # - - init_folder(geo, basis, mult, ezfio_name=filename) - ezfio.set_file("{0}.ezfio".format(filename)) - - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - # S e t _ p a r a m e t e r # - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - - # Test 1 - ezfio.hartree_fock_mo_guess_type = "Huckel" - cmd = "qp_edit -c {0}.ezfio".format(filename) - subprocess.check_call([cmd], shell=True) - - # Test 2 - ezfio.hartree_fock_mo_guess_type = "IculeGuess" - cmd = "qp_edit -c {0}.ezfio".format(filename) - - try: - subprocess.check_call([cmd], shell=True) - return_code = False - except subprocess.CalledProcessError: - return_code = True - - # ~#~#~#~#~#~#~#~ # - # F i n a l i z e # - # ~#~#~#~#~#~#~#~ # - - if return_code: - subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True) - return return_code - - -# _ -# / |_ _ _ | _. | _ _ -# \_ | | (/_ (_ |< \/ (_| | |_| (/_ _> -# -def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True): - """ - Run a simle by default hf - EZFIO path = geo.ezfio - """ - - # ~#~#~#~#~#~#~#~#~#~ # - # R e f _ e n e r g y # - # ~#~#~#~#~#~#~#~#~#~ # - - ref_energy = defaultdict(defaultdict) - - ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None) - ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174) -# ref_energy["vdz"]["HBO"] = Energy(None, -19.1198231418) - ref_energy["vdz"]["HBO"] = Energy(None, -19.1198254041) - - # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # - # G l o b a l _ v a r i a b l e # - # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # - - global has_hf_alredy - has_hf_alredy = True - - # ~#~#~#~ # - # I n i t # - # ~#~#~#~ # - - init_folder(geo, basis, mult, pseudo) - ezfio.set_file("{0}.ezfio".format(geo)) - - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - # S e t _ p a r a m e t e r # - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - ezfio.integrals_bielec_direct = False - ezfio.integrals_bielec_threshold_ao = 1.e-15 - ezfio.integrals_bielec_disk_access_ao_integrals = "None" - - ezfio.integrals_bielec_threshold_mo = 1.e-15 - ezfio.integrals_bielec_disk_access_mo_integrals = "None" - - ezfio.hartree_fock_mo_guess_type = "Huckel" - ezfio.hartree_fock_thresh_scf = 1.e-10 - ezfio.hartree_fock_n_it_scf_max = 100 - - ezfio.pseudo_do_pseudo = pseudo - - # ~#~#~ # - # R u n # - # ~#~#~ # - -# cmd = "{0}/Hartree_Fock/SCF {1}.ezfio/".format(QP_src,geo) - cmd = "qp_run SCF {0}.ezfio/".format(geo) - subprocess.check_call([cmd], shell=True) - - # ~#~#~#~#~ # - # C h e c k # - # ~#~#~#~#~ # - - cur_e = ezfio.get_hartree_fock_energy() - - ref_e = ref_energy[basis][geo] - if pseudo: - ref_e = ref_e.with_pseudo - else: - ref_e = ref_e.without_pseudo - - if abs(cur_e - ref_e) <= precision: - - if remove_after_sucess: - subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True) - - return True - - else: - raise ValueError(get_error_message([ref_e], [cur_e])) - - -def run_full_ci_10k_pt2_end(geo, basis, pseudo): - """ - Run a Full_ci with 10k with the TruePT2 - EZFIO path = geo.ezfio - """ - - # ~#~#~#~#~#~#~#~#~#~ # - # R e f _ e n e r g y # - # ~#~#~#~#~#~#~#~#~#~ # - - ref_energy_var = defaultdict(dict) - ref_energy_pt2 = defaultdict(dict) - - ref_energy_var["sto-3g"]["methane"] = Energy(-39.8058687211, None) - ref_energy_pt2["sto-3g"]["methane"] = Energy(-39.8059180427, None) - - # ~#~#~#~ # - # I n i t # - # ~#~#~#~ # - - ezfio.set_file("{0}.ezfio".format(geo)) - - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - # S e t _ p a r a m e t e r # - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - - ezfio.determinants_n_det_max = 10000 - ezfio.determinants_n_det_max_jacobi = 10000 - ezfio.determinants_n_states = 1 - ezfio.determinants_read_wf = 1 - ezfio.determinants_s2_eig = False - - ezfio.determinants_threshold_generators = 0.99 - ezfio.determinants_threshold_selectors = 0.999 - - ezfio.perturbation_do_pt2_end = True - ezfio.perturbation_pt2_max = 1.e-4 - - # ~#~#~ # - # R u n # - # ~#~#~ # - -# cmd = "{0}/Full_CI/full_ci {1}.ezfio/".format(QP_src,geo) - cmd = "qp_run full_ci {0}.ezfio/".format(geo) - subprocess.check_call([cmd], shell=True) - - # ~#~#~#~#~ # - # C h e c k # - # ~#~#~#~#~ # - - cur_var = ezfio.get_full_ci_energy() - cur_pt2 = ezfio.get_full_ci_energy_pt2() - - ref_var = ref_energy_var[basis][geo] - ref_pt2 = ref_energy_pt2[basis][geo] - - if pseudo: - ref_var = ref_var.with_pseudo - ref_pt2 = ref_pt2.with_pseudo - else: - ref_var = ref_var.without_pseudo - ref_pt2 = ref_pt2.without_pseudo - - t = [abs(cur_var - ref_var) <= precision, - abs(cur_pt2 - ref_pt2) <= precision] - - if all(t): - return True - else: - raise ValueError(get_error_message([ref_var, ref_pt2], - [cur_var, cur_pt2])) - - -def hf_then_10k_test(geo, basis, mult=1, pseudo=False): - - run_hf(geo, basis, mult, pseudo, remove_after_sucess=False) - - try: - run_full_ci_10k_pt2_end(geo, basis, pseudo) - except: - raise - else: - return_code = True - - # ~#~#~#~#~#~#~#~ # - # F i n a l i z e # - # ~#~#~#~#~#~#~#~ # - - if return_code: - subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True) - return return_code - - -# _ -# / |_ _ _ | _. ._ _ _ ._ _ ._ _|_ -# \_ | | (/_ (_ |< (_| |_) (_ (_) | | \/ (/_ | |_ -# | | __ -def check_convert(path_out): - ''' - Path_out is the out_file - ''' - - # ~#~#~#~#~#~#~#~#~#~ # - # R e f _ e n e r g y # - # ~#~#~#~#~#~#~#~#~#~ # - - ref_energy = defaultdict(dict) - - ref_energy["HBO.out"] = -100.0185822589 - - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - # S e t _ p a r a m e t e r # - # ~#~#~#~#~#~#~#~#~#~#~#~#~ # - cmd = "qp_convert_output_to_ezfio.py {0}".format(path_out) - subprocess.check_call([cmd], shell=True) - - # Test 2 - cmd = "qp_edit -c {0}.ezfio".format(path_out) - subprocess.check_call([cmd], shell=True) - - cmd = "qp_run SCF {0}.ezfio".format(path_out) - subprocess.check_call([cmd], shell=True) - - # ~#~#~#~#~ # - # C h e c k # - # ~#~#~#~#~ # - - ezfio.set_file("{0}.ezfio".format(path_out)) - - cur_e = ezfio.get_hartree_fock_energy() - ref_e = ref_energy[path_out] - - if abs(cur_e - ref_e) <= precision: - subprocess.call(["rm -R {0}.ezfio".format(path_out)], shell=True) - return True - else: - raise ValueError(get_error_message([ref_e], [cur_e])) - - -# ___ -# | _ _ _|_ -# | (/_ _> |_ -# -class ValueTest(unittest.TestCase): - - def test_hf_then_full_ci_10k_pt2_end(self): - self.assertTrue(hf_then_10k_test(geo="methane", - basis="sto-3g", - mult=1, - pseudo=False)) - - def test_hf(self): - self.assertTrue(run_hf(geo="HBO", - basis="vdz", - mult=1, - pseudo=True)) - - -class ConvertTest(unittest.TestCase): - def test_check_convert_hf_energy(self): - self.assertTrue(check_convert("HBO.out")) - - -class InputTest(unittest.TestCase): - - def test_check_disk_acess(self): - self.assertTrue(check_disk_acess(geo="methane", - basis="un-ccemd-ref")) - - def test_check_mo_guess(self): - self.assertTrue(check_mo_guess(geo="methane", - basis="maug-cc-pVDZ")) - -if __name__ == '__main__': - unittest.main() diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats new file mode 100644 index 00000000..ae454605 --- /dev/null +++ b/tests/bats/qp.bats @@ -0,0 +1,180 @@ +#!/usr/bin/env bats + +# +# |\/| o _ _ +# | | | _> (_ +# +# floating point number comparison +# Compare two numbers ($1, $2) with a given precision ($3) +# If the numbers are not equal, the exit code is 1 else it is 0 +# So we strip the "-", is the abs value of the poor +function eq() { + declare -a diff + diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }')) + if [[ "${diff[0]}" == "0" ]] + then + return 0 + else + echo "Test : " ${BATS_TEST_DESCRIPTION} + echo "Error : " ${diff[1]} + echo "Reference : " ${diff[3]} + echo "Computed : " ${diff[2]} + exit 127 + fi +} + + +function debug() { + echo $@ + $@ +} + + +# ___ +# | ._ o _|_ +# _|_ | | | |_ +# +source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh +TEST_DIR=${QP_ROOT}/tests/work/ + +mkdir -p "${TEST_DIR}" + +cd "${TEST_DIR}" || exit 1 + +function run_init() { + cp "${QP_ROOT}/tests/input/$1" . + qp_create_ezfio_from_xyz $1 -o $3 $2 + qp_edit -c $3 +} + +function test_exe() { + EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables) + EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|") + if [[ -x "$EXE" ]] + then + return 0 + else + return 127 + fi +} + +function run_HF() { + thresh=1.e-8 + test_exe SCF || skip + ezfio set_file $1 + ezfio set hartree_fock thresh_scf 1.e-10 + qp_run SCF $1 + energy="$(ezfio get hartree_fock energy)" + eq $energy $2 $thresh +} + +function run_FCI() { + thresh=1.e-5 + test_exe full_ci || skip + ezfio set_file $1 + ezfio set perturbation do_pt2_end True + ezfio set determinants n_det_max $2 + ezfio set determinants threshold_davidson 1.e-10 + + qp_run full_ci $1 + energy="$(ezfio get full_ci energy)" + eq $energy $3 $thresh + energy_pt2="$(ezfio get full_ci energy_pt2)" + eq $energy_pt2 $4 $thresh +} + +# ___ +# | _ _ _|_ +# | (/_ _> |_ +# + +#=== HBO +@test "init HBO STO-3G" { + run_init HBO.xyz "-b STO-3G" hbo.ezfio +} + +@test "SCF HBO STO-3G" { + run_HF hbo.ezfio -98.8251985678084 +} + + +#=== H2O +@test "init H2O cc-pVDZ" { + run_init h2o.xyz "-b cc-pvdz" h2o.ezfio +} + +@test "SCF H2O cc-pVDZ" { + run_HF h2o.ezfio -76.0273597128267 +} + +@test "FCI H2O cc-pVDZ" { + run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010 +} + +@test "CAS_SD H2O cc-pVDZ" { + test_exe cas_sd_selected || skip + INPUT=h2o.ezfio + ezfio set_file $INPUT + ezfio set perturbation do_pt2_end False + ezfio set determinants n_det_max 1000 + qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]" + qp_run cas_sd_selected $INPUT + energy="$(ezfio get cas_sd energy)" + eq $energy -76.221690798159 1.E-6 +} + +@test "MRCC H2O cc-pVDZ" { + test_exe mrcc_cassd || skip + INPUT=h2o.ezfio + ezfio set_file $INPUT + ezfio set determinants threshold_generators 1. + ezfio set determinants threshold_selectors 1. + ezfio set determinants read_wf True + qp_run mrcc_cassd $INPUT + energy="$(ezfio get mrcc_cassd energy)" + eq $energy -76.23072397513540 1.E-3 +} + + +#=== H2O Pseudo +@test "init H2O VDZ pseudo" { + run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio +} + +@test "SCF H2O VDZ pseudo" { + run_HF h2o_pseudo.ezfio -16.83640423847896 +} + +@test "FCI H2O VDZ pseudo" { + run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369 +} + +#=== Convert +@test "gamess convert HBO.out" { + cp ${QP_ROOT}/tests/input/HBO.out . + qp_convert_output_to_ezfio.py HBO.out + ezfio set_file HBO.out.ezfio + qp_run SCF HBO.out.ezfio + # Check energy + energy="$(ezfio get hartree_fock energy)" + eq $energy -100.0185822590964 1.e-10 +} + +@test "g09 convert H2O.log" { + cp ${QP_ROOT}/tests/input/h2o.log . + qp_convert_output_to_ezfio.py h2o.log + ezfio set_file h2o.log.ezfio + qp_run SCF h2o.log.ezfio + # Check energy + energy="$(ezfio get hartree_fock energy)" + eq $energy -76.0270218704265 1E-10 +} + + +# TODO N_int = 1,2,3,4,5 +# TODO mod(64) MOs +# TODO All G2 SCF energies +# TODO Long and short tests +# TODO MP2 +# TODO CISD_selected + diff --git a/testing_no_regression/HBO.out b/tests/input/HBO.out similarity index 100% rename from testing_no_regression/HBO.out rename to tests/input/HBO.out diff --git a/testing_no_regression/HBO.xyz b/tests/input/HBO.xyz similarity index 100% rename from testing_no_regression/HBO.xyz rename to tests/input/HBO.xyz diff --git a/tests/input/h2o.log b/tests/input/h2o.log new file mode 100644 index 00000000..af43f127 --- /dev/null +++ b/tests/input/h2o.log @@ -0,0 +1,617 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 21009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Jan-2016 + ****************************************** + -------------------------- + # cc-pvdz gfprint pop=full + -------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=3,28=1/1; + 99/5=1,9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 0.751 0.194 0. + O 0. -0.388 0. + H -0.751 0.194 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.751000 0.194000 0.000000 + 2 8 0 0.000000 -0.388000 0.000000 + 3 1 0 -0.751000 0.194000 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 H 0.000000 + 2 O 0.950118 0.000000 + 3 H 1.502000 0.950118 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.751000 -0.465600 + 2 8 0 0.000000 0.000000 0.116400 + 3 1 0 0.000000 -0.751000 -0.465600 + --------------------------------------------------------------------- + Rotational constants (GHZ): 833.4921067 444.5516057 289.9198601 + Standard basis: CC-pVDZ (5D, 7F) + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + Atom O2 Shell 4 S 7 bf 6 - 6 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 5 S 7 bf 7 - 7 0.000000000000 0.000000000000 0.219964121868 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 6 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.219964121868 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 7 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.219964121868 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.219964121868 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 9 D 1 bf 15 - 19 0.000000000000 0.000000000000 0.219964121868 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.419184325797 -0.879856487472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.419184325797 -0.879856487472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.419184325797 -0.879856487472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.2636625387 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 24 RedAO= T EigKep= 5.29D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=899045. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RHF) = -76.0270218692 A.U. after 10 cycles + NFock= 10 Conv=0.37D-08 -V/T= 2.0001 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + Alpha virt. eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + Alpha virt. eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + Alpha virt. eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + Alpha virt. eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369 + 1 1 H 1S -0.00028 0.19664 0.32943 -0.20637 0.00000 + 2 2S 0.00042 0.00987 0.08843 -0.03877 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 4 3PY 0.00059 -0.03777 -0.02324 0.03180 0.00000 + 5 3PZ -0.00050 0.02069 0.03278 0.00778 0.00000 + 6 2 O 1S 0.99709 -0.20851 0.00000 -0.07051 0.00000 + 7 2S 0.01533 0.44166 0.00000 0.15096 0.00000 + 8 3S -0.00262 0.37055 0.00000 0.35244 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.63093 + 10 4PY 0.00000 0.00000 0.49100 0.00000 0.00000 + 11 4PZ -0.00179 -0.08026 0.00000 0.54612 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.49530 + 13 5PY 0.00000 0.00000 0.21981 0.00000 0.00000 + 14 5PZ 0.00046 0.01423 0.00000 0.36440 0.00000 + 15 6D 0 0.00001 0.00126 0.00000 -0.01798 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01831 + 17 6D-1 0.00000 0.00000 -0.02712 0.00000 0.00000 + 18 6D+2 -0.00015 -0.00309 0.00000 0.00460 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00028 0.19664 -0.32943 -0.20637 0.00000 + 21 2S 0.00042 0.00987 -0.08843 -0.03877 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03138 + 23 3PY -0.00059 0.03777 -0.02324 -0.03180 0.00000 + 24 3PZ -0.00050 0.02069 -0.03278 0.00778 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305 + 1 1 H 1S -0.05736 0.02438 0.94544 0.77982 0.56148 + 2 2S -0.83228 1.45858 -0.67483 -0.54297 0.11259 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 3PY 0.01819 -0.02133 0.07599 0.30237 -0.08600 + 5 3PZ -0.01667 0.01785 -0.15491 -0.06066 0.24578 + 6 2 O 1S -0.08470 0.00000 0.00000 0.05179 0.04908 + 7 2S 0.07170 0.00000 0.00000 -0.25498 -0.11616 + 8 3S 1.00958 0.00000 0.00000 0.32136 -0.76806 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 -0.28107 -0.26539 0.00000 0.00000 + 11 4PZ -0.18794 0.00000 0.00000 0.33069 -0.75153 + 12 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 -0.67110 -0.47510 0.00000 0.00000 + 14 5PZ -0.33396 0.00000 0.00000 -0.01731 1.29116 + 15 6D 0 0.00754 0.00000 0.00000 0.00137 -0.01192 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.02180 -0.11235 0.00000 0.00000 + 18 6D+2 -0.01036 0.00000 0.00000 -0.10806 -0.00658 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05736 -0.02438 -0.94544 0.77982 0.56148 + 21 2S -0.83228 -1.45858 0.67483 -0.54297 0.11259 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01819 -0.02133 0.07599 -0.30237 0.08600 + 24 3PZ -0.01667 -0.01785 0.15491 -0.06066 0.24578 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576 + 1 1 H 1S 0.00000 -0.38329 0.33223 0.00000 0.00000 + 2 2S 0.00000 -0.83750 -0.21212 0.00000 0.00000 + 3 3PX 0.00072 0.00000 0.00000 0.68636 0.76853 + 4 3PY 0.00000 0.30080 -0.32477 0.00000 0.00000 + 5 3PZ 0.00000 -0.19091 -0.55042 0.00000 0.00000 + 6 2 O 1S 0.00000 0.00000 0.03828 0.00000 0.00000 + 7 2S 0.00000 0.00000 -0.52866 0.00000 0.00000 + 8 3S 0.00000 0.00000 0.51190 0.00000 0.00000 + 9 4PX -0.96763 0.00000 0.00000 0.00000 -0.03438 + 10 4PY 0.00000 -0.73129 0.00000 0.00000 0.00000 + 11 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 12 5PX 1.03124 0.00000 0.00000 0.00000 -0.62892 + 13 5PY 0.00000 1.77186 0.00000 0.00000 0.00000 + 14 5PZ 0.00000 0.00000 0.73469 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.11514 0.00000 0.00000 + 16 6D+1 0.00401 0.00000 0.00000 0.00000 -0.16015 + 17 6D-1 0.00000 -0.04687 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00231 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.13020 0.00000 + 20 3 H 1S 0.00000 0.38329 0.33223 0.00000 0.00000 + 21 2S 0.00000 0.83750 -0.21212 0.00000 0.00000 + 22 3PX 0.00072 0.00000 0.00000 -0.68636 0.76853 + 23 3PY 0.00000 0.30080 0.32477 0.00000 0.00000 + 24 3PZ 0.00000 0.19091 -0.55042 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235 + 1 1 H 1S -0.84001 -0.38827 -0.30714 -0.48425 0.00000 + 2 2S -0.39058 -0.09139 -0.32899 -0.15539 0.00000 + 3 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 4 3PY 0.37339 -0.47886 0.72852 0.74408 0.00000 + 5 3PZ 0.02270 -0.69333 -0.55830 -0.53873 0.00000 + 6 2 O 1S -0.00133 0.00000 0.00000 -0.05007 0.00000 + 7 2S -1.59472 0.00000 0.00000 0.76301 0.00000 + 8 3S 3.05475 0.00000 0.00000 0.77692 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 0.00794 + 10 4PY 0.00000 -0.00344 0.84802 0.00000 0.00000 + 11 4PZ -0.12317 0.00000 0.00000 -0.67503 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 -0.31702 + 13 5PY 0.00000 0.90137 0.15151 0.00000 0.00000 + 14 5PZ -0.96855 0.00000 0.00000 -0.17344 0.00000 + 15 6D 0 -0.11340 0.00000 0.00000 -0.05378 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 1.04510 + 17 6D-1 0.00000 0.03018 0.14264 0.00000 0.00000 + 18 6D+2 0.10791 0.00000 0.00000 0.22259 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.84001 0.38827 0.30714 -0.48425 0.00000 + 21 2S -0.39058 0.09139 0.32899 -0.15539 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.40419 + 23 3PY -0.37339 -0.47886 0.72852 -0.74408 0.00000 + 24 3PZ 0.02270 0.69333 0.55830 -0.53873 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 3.34575 3.52032 3.87326 4.15604 + 1 1 H 1S 0.00000 -0.31669 -1.26352 1.11159 + 2 2S 0.00000 -0.03908 -0.19214 0.29097 + 3 3PX -0.37623 0.00000 0.00000 0.00000 + 4 3PY 0.00000 0.35703 0.62282 -0.61226 + 5 3PZ 0.00000 0.31793 -0.49973 0.49729 + 6 2 O 1S 0.00000 -0.01447 -0.06182 0.00000 + 7 2S 0.00000 -0.15549 -0.15289 0.00000 + 8 3S 0.00000 0.57546 2.29321 0.00000 + 9 4PX 0.00000 0.00000 0.00000 0.00000 + 10 4PY 0.00000 0.00000 0.00000 -0.48554 + 11 4PZ 0.00000 -0.02517 -0.41868 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.00000 + 13 5PY 0.00000 0.00000 0.00000 -1.15446 + 14 5PZ 0.00000 -0.54861 -0.92743 0.00000 + 15 6D 0 0.00000 1.08916 0.13090 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 1.32912 + 18 6D+2 0.00000 0.17380 -1.16185 0.00000 + 19 6D-2 1.06901 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 -0.31669 -1.26352 -1.11159 + 21 2S 0.00000 -0.03908 -0.19214 -0.29097 + 22 3PX 0.37623 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.35703 -0.62282 -0.61226 + 24 3PZ 0.00000 0.31793 -0.49973 -0.49729 + Density Matrix: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.07815 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY -0.04329 -0.00732 0.00000 0.00596 + 5 3PZ 0.02653 0.00560 0.00000 -0.00259 0.00313 + 6 2 O 1S -0.05346 0.00219 0.00000 0.01245 -0.01072 + 7 2S 0.11138 -0.00297 0.00000 -0.02375 0.02061 + 8 3S 0.00027 -0.02001 0.00000 -0.00558 0.02082 + 9 4PX 0.00000 0.00000 0.03959 0.00000 0.00000 + 10 4PY 0.32350 0.08684 0.00000 -0.02282 0.03219 + 11 4PZ -0.25697 -0.04393 0.00000 0.04080 0.00517 + 12 5PX 0.00000 0.00000 0.03108 0.00000 0.00000 + 13 5PY 0.14483 0.03888 0.00000 -0.01022 0.01441 + 14 5PZ -0.14480 -0.02797 0.00000 0.02210 0.00626 + 15 6D 0 0.00792 0.00142 0.00000 -0.00124 -0.00023 + 16 6D+1 0.00000 0.00000 -0.00115 0.00000 0.00000 + 17 6D-1 -0.01787 -0.00480 0.00000 0.00126 -0.00178 + 18 6D+2 -0.00311 -0.00042 0.00000 0.00053 -0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05454 -0.03838 0.00000 -0.01267 -0.01667 + 21 2S -0.03838 -0.01244 0.00000 0.00090 -0.00599 + 22 3PX 0.00000 0.00000 0.00197 0.00000 0.00000 + 23 3PY 0.01267 -0.00090 0.00000 -0.00380 -0.00045 + 24 3PZ -0.01667 -0.00599 0.00000 0.00045 -0.00117 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.17489 0.43618 + 8 3S -0.20945 0.43364 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ -0.04710 0.09393 0.32547 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.62500 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.21586 + 14 5PZ -0.05640 0.12261 0.26740 0.00000 0.00000 + 15 6D 0 0.00204 -0.00431 -0.01174 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 -0.02311 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02663 + 18 6D+2 0.00033 -0.00134 0.00096 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.05346 0.11138 0.00027 0.00000 -0.32350 + 21 2S 0.00219 -0.00297 -0.02001 0.00000 -0.08684 + 22 3PX 0.00000 0.00000 0.00000 0.03959 0.00000 + 23 3PY -0.01245 0.02375 0.00558 0.00000 -0.02282 + 24 3PZ -0.01072 0.02061 0.02082 0.00000 -0.03219 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.39573 0.00000 0.00000 0.26598 + 15 6D 0 -0.01984 0.00000 0.00000 -0.01306 0.00065 + 16 6D+1 0.00000 -0.01814 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 -0.01192 0.00000 0.00000 + 18 6D+2 0.00552 0.00000 0.00000 0.00327 -0.00017 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.25697 0.00000 -0.14483 -0.14480 0.00792 + 21 2S -0.04393 0.00000 -0.03888 -0.02797 0.00142 + 22 3PX 0.00000 0.03108 0.00000 0.00000 0.00000 + 23 3PY -0.04080 0.00000 -0.01022 -0.02210 0.00124 + 24 3PZ 0.00517 0.00000 -0.01441 0.00626 -0.00023 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01787 -0.00311 0.00000 0.37956 + 21 2S 0.00000 0.00480 -0.00042 0.00000 0.07815 + 22 3PX -0.00115 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00126 -0.00053 0.00000 0.04329 + 24 3PZ 0.00000 0.00178 -0.00006 0.00000 0.02653 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00732 0.00000 0.00596 + 24 3PZ 0.00560 0.00000 0.00259 0.00313 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 H 1S 0.37956 + 2 2S 0.05352 0.01884 + 3 3PX 0.00000 0.00000 0.00197 + 4 3PY 0.00000 0.00000 0.00000 0.00596 + 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00313 + 6 2 O 1S -0.00272 0.00014 0.00000 -0.00106 -0.00071 + 7 2S 0.03388 -0.00106 0.00000 0.00859 0.00577 + 8 3S 0.00013 -0.01302 0.00000 0.00173 0.00501 + 9 4PX 0.00000 0.00000 0.00793 0.00000 0.00000 + 10 4PY 0.07296 0.00727 0.00000 0.00370 0.00904 + 11 4PZ 0.04491 0.00285 0.00000 0.01146 -0.00009 + 12 5PX 0.00000 0.00000 0.01229 0.00000 0.00000 + 13 5PY 0.07135 0.01200 0.00000 -0.00079 0.00355 + 14 5PZ 0.05528 0.00669 0.00000 0.00545 0.00128 + 15 6D 0 0.00012 0.00000 0.00000 0.00022 0.00005 + 16 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000 + 17 6D-1 0.00348 0.00010 0.00000 0.00020 0.00004 + 18 6D+2 0.00039 0.00001 0.00000 -0.00001 0.00001 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00681 -0.01195 0.00000 0.00209 0.00000 + 21 2S -0.01195 -0.00761 0.00000 -0.00016 0.00000 + 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 23 3PY 0.00209 -0.00016 0.00000 0.00099 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 + 6 7 8 9 10 + 6 2 O 1S 2.08528 + 7 2S -0.03938 0.43618 + 8 3S -0.03850 0.34354 0.52305 + 9 4PX 0.00000 0.00000 0.00000 0.79614 + 10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215 + 11 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 5PX 0.00000 0.00000 0.00000 0.31329 0.00000 + 13 5PY 0.00000 0.00000 0.00000 0.00000 0.10820 + 14 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00272 0.03388 0.00013 0.00000 0.07296 + 21 2S 0.00014 -0.00106 -0.01302 0.00000 0.00727 + 22 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 23 3PY -0.00106 0.00859 0.00173 0.00000 0.00370 + 24 3PZ -0.00071 0.00577 0.00501 0.00000 0.00904 + 11 12 13 14 15 + 11 4PZ 0.60938 + 12 5PX 0.00000 0.49064 + 13 5PY 0.00000 0.00000 0.09664 + 14 5PZ 0.19837 0.00000 0.00000 0.26598 + 15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00065 + 16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.04491 0.00000 0.07135 0.05528 0.00012 + 21 2S 0.00285 0.00000 0.01200 0.00669 0.00000 + 22 3PX 0.00000 0.01229 0.00000 0.00000 0.00000 + 23 3PY 0.01146 0.00000 -0.00079 0.00545 0.00022 + 24 3PZ -0.00009 0.00000 0.00355 0.00128 0.00005 + 16 17 18 19 20 + 16 6D+1 0.00067 + 17 6D-1 0.00000 0.00147 + 18 6D+2 0.00000 0.00000 0.00006 + 19 6D-2 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00348 0.00039 0.00000 0.37956 + 21 2S 0.00000 0.00010 0.00001 0.00000 0.05352 + 22 3PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 24 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.01884 + 22 3PX 0.00000 0.00197 + 23 3PY 0.00000 0.00000 0.00596 + 24 3PZ 0.00000 0.00000 0.00000 0.00313 + Gross orbital populations: + 1 + 1 1 H 1S 0.69619 + 2 2S 0.06760 + 3 3PX 0.02253 + 4 3PY 0.03835 + 5 3PZ 0.02702 + 6 2 O 1S 1.99870 + 7 2S 0.83469 + 8 3S 0.81580 + 9 4PX 1.12530 + 10 4PY 0.77630 + 11 4PZ 0.92601 + 12 5PX 0.82852 + 13 5PY 0.37705 + 14 5PZ 0.60175 + 15 6D 0 0.00141 + 16 6D+1 0.00113 + 17 6D-1 0.00912 + 18 6D+2 0.00085 + 19 6D-2 0.00000 + 20 3 H 1S 0.69619 + 21 2S 0.06760 + 22 3PX 0.02253 + 23 3PY 0.03835 + 24 3PZ 0.02702 + Condensed to atoms (all electrons): + 1 2 3 + 1 H 0.516491 0.368645 -0.033447 + 2 O 0.368645 7.559331 0.368645 + 3 H -0.033447 0.368645 0.516491 + Mulliken charges: + 1 + 1 H 0.148311 + 2 O -0.296621 + 3 H 0.148311 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 O 0.000000 + Electronic spatial extent (au): = 18.6306 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0504 Tot= 2.0504 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0170 YY= -4.1394 ZZ= -5.8813 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3377 YY= 1.5398 ZZ= -0.2021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2054 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3034 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2707 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8304 YYYY= -5.4619 ZZZZ= -5.7829 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0030 XXZZ= -1.8252 YYZZ= -1.5165 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.263662538697D+00 E-N=-1.992894401430D+02 KE= 7.601675874489D+01 + Symmetry A1 KE= 6.796065821176D+01 + Symmetry A2 KE= 2.830900309443D-35 + Symmetry B1 KE= 4.555880950352D+00 + Symmetry B2 KE= 3.500219582782D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.549199 29.200169 + 2 (A1)--O -1.340404 2.611477 + 3 (B2)--O -0.703024 1.750110 + 4 (A1)--O -0.568024 2.168683 + 5 (B1)--O -0.493693 2.277940 + 6 (A1)--V 0.186746 0.769854 + 7 (B2)--V 0.257291 0.751015 + 8 (B2)--V 0.794278 1.917220 + 9 (A1)--V 0.861426 2.258716 + 10 (A1)--V 1.163048 2.989486 + 11 (B1)--V 1.200386 3.667758 + 12 (B2)--V 1.252967 2.845942 + 13 (A1)--V 1.442943 2.225860 + 14 (A2)--V 1.478361 1.966785 + 15 (B1)--V 1.675760 2.128393 + 16 (A1)--V 1.865681 3.518334 + 17 (B2)--V 1.943242 2.337567 + 18 (B2)--V 2.469713 4.302650 + 19 (A1)--V 2.508646 4.514523 + 20 (B1)--V 3.292350 4.420288 + 21 (A2)--V 3.345753 4.501105 + 22 (A1)--V 3.520320 4.698046 + 23 (A1)--V 3.873260 5.467765 + 24 (B2)--V 4.156040 5.820990 + Total kinetic energy from orbitals= 7.601675874489D+01 + 1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz + gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0, + -0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM + SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0 + .9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. + Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Jan 4 23:00:03 2016. diff --git a/tests/input/h2o.xyz b/tests/input/h2o.xyz new file mode 100644 index 00000000..e8cd039b --- /dev/null +++ b/tests/input/h2o.xyz @@ -0,0 +1,6 @@ +3 +XYZ file: coordinates in Angstrom +H 0.7510000000 0.1940000000 0.0000000000 +O 0.0000000000 -0.3880000000 0.0000000000 +H -0.7510000000 0.1940000000 0.0000000000 + From 111a47cbf9f6ff881b8bac5822836e8a61e97af4 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 29 Jan 2016 10:19:33 +0100 Subject: [PATCH 6/6] qp_edit --- ocaml/.gitignore | 3 --- ocaml/qp_edit.ml | 30 ++++++------------------------ 2 files changed, 6 insertions(+), 27 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 2ad52540..b7746e4c 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -4,10 +4,7 @@ ezfio.ml Git.ml Input_auto_generated.ml Input_determinants.ml -Input_hartree_fock.ml Input_integrals_bielec.ml -Input_perturbation.ml -Input_properties.ml Input_pseudo.ml qp_basis_clean qp_basis_clean.native diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml index 5b5ff95b..d23a7809 100644 --- a/ocaml/qp_edit.ml +++ b/ocaml/qp_edit.ml @@ -18,11 +18,8 @@ type keyword = | Mo_basis | Nuclei | Determinants -| Perturbation -| Pseudo | Integrals_bielec -| Properties -| Hartree_fock +| Pseudo ;; @@ -33,11 +30,8 @@ let keyword_to_string = function | Mo_basis -> "MO basis" | Nuclei -> "Molecule" | Determinants -> "Determinants" -| Perturbation -> "Perturbation" -| Pseudo -> "Pseudo" | Integrals_bielec -> "Integrals_bielec" -| Properties -> "Properties" -| Hartree_fock -> "Hartree_fock" +| Pseudo -> "Pseudo" ;; @@ -88,16 +82,10 @@ let get s = f Determinants_by_hand.(read, to_rst) | Determinants -> f Determinants.(read, to_rst) - | Perturbation -> - f Perturbation.(read, to_rst) - | Pseudo -> - f Pseudo.(read, to_rst) | Integrals_bielec -> f Integrals_bielec.(read, to_rst) - | Properties -> - f Properties.(read, to_rst) - | Hartree_fock -> - f Hartree_fock.(read, to_rst) + | Pseudo -> + f Pseudo.(read, to_rst) end with | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") @@ -136,11 +124,8 @@ let set str s = let open Input in match s with | Determinants -> write Determinants.(of_rst, write) s - | Perturbation -> write Perturbation.(of_rst, write) s - | Pseudo -> write Pseudo.(of_rst, write) s | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s - | Properties -> write Properties.(of_rst, write) s - | Hartree_fock -> write Hartree_fock.(of_rst, write) s + | Pseudo -> write Pseudo.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s @@ -189,11 +174,8 @@ let run check_only ezfio_filename = Ao_basis; Electrons ; Determinants ; - Perturbation ; - Pseudo ; Integrals_bielec ; - Properties ; - Hartree_fock ; + Pseudo ; Mo_basis; Determinants_by_hand ; ]