From 15b5ec79ecca6bf3337f9fcd9e64ffb972e842cf Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 14:03:19 -0700 Subject: [PATCH] Fixes GW calculations when symmetry is on --- QA/doqmtests.mpi | 2 + QA/tests/gw_symmetry/gw_symmetry.nw | 42 ++ QA/tests/gw_symmetry/gw_symmetry.out | 1005 ++++++++++++++++++++++++++ src/gwmol/gw_vxc.F | 2 + travis/run_qas.sh | 2 +- 5 files changed, 1052 insertions(+), 1 deletion(-) create mode 100644 QA/tests/gw_symmetry/gw_symmetry.nw create mode 100644 QA/tests/gw_symmetry/gw_symmetry.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index b14d5bafc6..f053e2f9ec 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -569,6 +569,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np gw_openshell let "myexit+=$?" +./runtests.mpi.unix procs $np gw_symmetry +let "myexit+=$?" # x2c ./runtests.mpi.unix procs $np x2c-h2se let "myexit+=$?" diff --git a/QA/tests/gw_symmetry/gw_symmetry.nw b/QA/tests/gw_symmetry/gw_symmetry.nw new file mode 100644 index 0000000000..b4d52504b3 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.nw @@ -0,0 +1,42 @@ +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + diff --git a/QA/tests/gw_symmetry/gw_symmetry.out b/QA/tests/gw_symmetry/gw_symmetry.out new file mode 100644 index 0000000000..edeccd0dc5 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.out @@ -0,0 +1,1005 @@ + argument 1 = gw_symmetry.nw + NWChem w/ OpenMP: maximum threads = 8 + + + +============================== echo of input deck ============================== +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE41476 + program = nwchem + date = Wed Jul 12 13:50:26 2023 + + compiled = Wed_Jul_12_13:50:03_2023 + source = /Users/meji656/Sources/nwchem_bse + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4850-g011c901253 + ga revision = 5.8.0 + use scalapack = T + input = gw_symmetry.nw + prefix = gw_symmetry. + data base = ./gw_symmetry.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 65535996 doubles = 500.0 Mbytes + stack = 65536001 doubles = 500.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 262143997 doubles = 2000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + GW Methane Td + ------------- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.18286370 1.18286370 1.18286370 + 3 h 1.0000 -1.18286370 -1.18286370 1.18286370 + 4 h 1.0000 -1.18286370 1.18286370 -1.18286370 + 5 h 1.0000 1.18286370 -1.18286370 -1.18286370 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.5076651723 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08417 + 2 Stretch 1 3 1.08417 + 3 Stretch 1 4 1.08417 + 4 Stretch 1 5 1.08417 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + h 0.62594456 0.62594456 0.62594456 + h -0.62594456 -0.62594456 0.62594456 + h -0.62594456 0.62594456 -0.62594456 + h 0.62594456 -0.62594456 -0.62594456 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.04878 | 2.04878 + 3 h | 1 c | 2.04878 | 2.04878 + 4 h | 1 c | 2.04878 | 2.04878 + 5 h | 1 c | 2.04878 | 2.04878 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz on all atoms + + + + + Summary of "ri basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz-rifit on all atoms + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.23600000E+03 0.000531 + 1 S 1.23500000E+03 0.004108 + 1 S 2.80800000E+02 0.021087 + 1 S 7.92700000E+01 0.081853 + 1 S 2.55900000E+01 0.234817 + 1 S 8.99700000E+00 0.434401 + 1 S 3.31900000E+00 0.346129 + 1 S 3.64300000E-01 -0.008983 + + 2 S 9.05900000E-01 1.000000 + + 3 S 8.23600000E+03 -0.000113 + 3 S 1.23500000E+03 -0.000878 + 3 S 2.80800000E+02 -0.004540 + 3 S 7.92700000E+01 -0.018133 + 3 S 2.55900000E+01 -0.055760 + 3 S 8.99700000E+00 -0.126895 + 3 S 3.31900000E+00 -0.170352 + 3 S 3.64300000E-01 0.598684 + + 4 S 1.28500000E-01 1.000000 + + 5 P 1.87100000E+01 0.014031 + 5 P 4.13300000E+00 0.086866 + 5 P 1.20000000E+00 0.290216 + + 6 P 3.82700000E-01 1.000000 + + 7 P 1.20900000E-01 1.000000 + + 8 D 1.09700000E+00 1.000000 + + 9 D 3.18000000E-01 1.000000 + + 10 F 7.61000000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38700000E+01 0.006068 + 1 S 5.09500000E+00 0.045308 + 1 S 1.15900000E+00 0.202822 + + 2 S 3.25800000E-01 1.000000 + + 3 S 1.02700000E-01 1.000000 + + 4 P 1.40700000E+00 1.000000 + + 5 P 3.88000000E-01 1.000000 + + 6 D 1.05700000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.66973321 + + Non-variational initial energy + ------------------------------ + + Total energy = -40.267243 + 1-e energy = -78.381769 + 2-e energy = 24.606861 + HOMO = -0.524977 + LUMO = 0.083171 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 a1 14 t2 15 t2 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./gw_symmetry.movecs + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4526766257 -5.40D+01 2.73D-03 1.58D-01 0.6 + d= 0,ls=0.0,diis 2 -40.4605212533 -7.84D-03 1.18D-03 2.13D-02 0.8 + d= 0,ls=0.0,diis 3 -40.4604458885 7.54D-05 6.05D-04 2.16D-02 1.1 + d= 0,ls=0.0,diis 4 -40.4630635417 -2.62D-03 2.24D-05 6.66D-06 1.3 + d= 0,ls=0.0,diis 5 -40.4630646869 -1.15D-06 2.13D-06 1.39D-07 1.6 + d= 0,ls=0.0,diis 6 -40.4630647071 -2.03D-08 7.01D-08 1.45D-10 1.9 + + + Total DFT energy = -40.463064707119 + One electron energy = -79.987919842739 + Coulomb energy = 32.854590174254 + Exchange-Corr. energy = -6.837400210970 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008758007 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283208 -5.939937 -5.939937 5.596666 + + + *********************** + *** GW *** + *********************** + + Basis "ri basis" -> "ri basis" (spherical) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.80556612E+02 1.000000 + + 2 S 6.02302472E+01 1.000000 + + 3 S 2.21166508E+01 1.000000 + + 4 S 6.86209329E+00 1.000000 + + 5 S 1.56225495E+00 1.000000 + + 6 S 9.12450455E-01 1.000000 + + 7 S 5.02749170E-01 1.000000 + + 8 S 2.15823487E-01 1.000000 + + 9 P 2.42318652E+01 1.000000 + + 10 P 6.47645142E+00 1.000000 + + 11 P 2.12908847E+00 1.000000 + + 12 P 1.03756397E+00 1.000000 + + 13 P 5.49412750E-01 1.000000 + + 14 P 2.81526522E-01 1.000000 + + 15 D 9.71898108E+00 1.000000 + + 16 D 3.03514750E+00 1.000000 + + 17 D 1.46777376E+00 1.000000 + + 18 D 5.73708279E-01 1.000000 + + 19 D 2.90555897E-01 1.000000 + + 20 F 2.27562013E+00 1.000000 + + 21 F 1.19688989E+00 1.000000 + + 22 F 5.41574872E-01 1.000000 + + 23 G 1.21661016E+00 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.51282759E+00 1.000000 + + 2 S 1.87308912E+00 1.000000 + + 3 S 5.26184269E-01 1.000000 + + 4 S 2.89739899E-01 1.000000 + + 5 P 2.37254916E+00 1.000000 + + 6 P 1.18040845E+00 1.000000 + + 7 P 6.03822042E-01 1.000000 + + 8 D 1.80963732E+00 1.000000 + + 9 D 1.14397261E+00 1.000000 + + 10 F 1.80630606E+00 1.000000 + + + + Summary of "ri basis" -> "ri basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz-rifit 23 81 8s6p5d3f1g + h cc-pvtz-rifit 10 30 4s3p2d1f + + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.1s + ERIs : 0.3s + Distr.: 0.0s + Vxc : 0.2s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.5s + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Loading old vectors from job with title : + +GW Methane Td + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 t2 14 t2 15 t2 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4630647077 -5.40D+01 1.34D-08 1.68D-12 3.5 + d= 0,ls=0.0,diis 2 -40.4630647077 -2.15D-12 7.98D-09 3.73D-12 4.4 + + + Total DFT energy = -40.463064707739 + One electron energy = -79.987938823681 + Coulomb energy = 32.854611046058 + Exchange-Corr. energy = -6.837402102452 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008760592 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283210 -5.939938 -5.939938 5.596666 + + + *********************** + *** GW *** + *********************** + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.0s + ERIs : 0.2s + Distr.: 0.0s + Vxc : 0.5s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.8s + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 29 62 + current total bytes 0 0 + maximum total bytes 32636240 32078504 + maximum total K-bytes 32637 32079 + maximum total M-bytes 33 33 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 5.2s wall: 5.2s diff --git a/src/gwmol/gw_vxc.F b/src/gwmol/gw_vxc.F index 229226dba8..e3e212cfaa 100644 --- a/src/gwmol/gw_vxc.F +++ b/src/gwmol/gw_vxc.F @@ -131,6 +131,8 @@ c if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp)) $ call errquit(pname//'failed to allocate temp',0,MA_ERR) do isp=1,ipol + if (oskel) + $ call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp)) call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp), $ pars%g_movecs(isp),0.0d0,g_dens(isp)) do imo=1,nmo diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 48d99163f1..0d1590dac7 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -123,7 +123,7 @@ fi fi if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co - cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell + cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry fi else echo ' dft_input stubbed'