From a7c467c7086c28265d7c3f586dceaba637c7de1e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 16:37:43 +0200 Subject: [PATCH 01/23] Removed install and uninstall from create_executables_list.sh --- scripts/module/create_executables_list.sh | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index 8299a505..67e1aba2 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -15,5 +15,10 @@ EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e " for EXE in $EXES do - printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables + case "$(basename $EXE)" in + install) continue;; + uninstall) continue;; + *) + printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables ;; + esac done From d9189285a7a63d4e6aa576a378ddeb4eca911956 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 24 May 2019 19:25:46 +0200 Subject: [PATCH 02/23] Added EPYC config file --- config/ifort_epyc.cfg | 63 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 63 insertions(+) create mode 100644 config/ifort_epyc.cfg diff --git a/config/ifort_epyc.cfg b/config/ifort_epyc.cfg new file mode 100644 index 00000000..1b2427de --- /dev/null +++ b/config/ifort_epyc.cfg @@ -0,0 +1,63 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -march=core-avx2 -O2 -ip -ftz + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 -implicitnone + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + From 452bd1142f789cedd11294567b77c667c4659e6f Mon Sep 17 00:00:00 2001 From: Anouar Benali Date: Fri, 24 May 2019 16:19:34 -0500 Subject: [PATCH 03/23] NCSU ECP and Basis set (#41) * Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar * ECP from ncsu * Update Readme file with description of Basis Set --- data/basis/00_README.rst | 12 + data/basis/aug-cc-pv5z_ecp_ncsu | 3535 +++++++++++++++++++++++++++++++ data/basis/aug-cc-pvdz_ecp_ncsu | 1777 ++++++++++++++++ data/basis/aug-cc-pvqz_ecp_ncsu | 2910 +++++++++++++++++++++++++ data/basis/aug-cc-pvtz_ecp_ncsu | 2325 ++++++++++++++++++++ data/basis/cc-pv5z_ecp_ncsu | 3512 ++++++++++++++++++++++++++++++ data/basis/cc-pvdz_ecp_ncsu | 1772 ++++++++++++++++ data/basis/cc-pvqz_ecp_ncsu | 2888 +++++++++++++++++++++++++ data/basis/cc-pvtz_ecp_ncsu | 2308 ++++++++++++++++++++ data/pseudo/ncsu | 346 +-- 10 files changed, 21252 insertions(+), 133 deletions(-) create mode 100644 data/basis/aug-cc-pv5z_ecp_ncsu create mode 100644 data/basis/aug-cc-pvdz_ecp_ncsu create mode 100644 data/basis/aug-cc-pvqz_ecp_ncsu create mode 100644 data/basis/aug-cc-pvtz_ecp_ncsu create mode 100644 data/basis/cc-pv5z_ecp_ncsu create mode 100644 data/basis/cc-pvdz_ecp_ncsu create mode 100644 data/basis/cc-pvqz_ecp_ncsu create mode 100644 data/basis/cc-pvtz_ecp_ncsu diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 02b23f20..9d3510c3 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms +aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ + + + + # ; vim::nowrap diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pv5z_ecp_ncsu new file mode 100644 index 00000000..1fd4b7d9 --- /dev/null +++ b/data/basis/aug-cc-pv5z_ecp_ncsu @@ -0,0 +1,3535 @@ +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 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0.660873 0.20242600 + 10 0.309149 0.10330700 + 11 0.133879 0.02321100 +D 11 + 1 270.014061 0.00001300 + 2 100.161579 -0.00088900 + 3 43.530609 -0.01864000 + 4 21.262419 -0.09464600 + 5 10.577821 -0.21565900 + 6 5.343620 -0.32246900 + 7 2.704857 -0.19752900 + 8 1.353018 0.16444800 + 9 0.660873 0.41001700 + 10 0.309149 0.32783800 + 11 0.133879 0.10574900 +D 11 + 1 270.014061 0.00000700 + 2 100.161579 0.00086800 + 3 43.530609 0.02163100 + 4 21.262419 0.10774800 + 5 10.577821 0.27899700 + 6 5.343620 0.31454300 + 7 2.704857 -0.24192600 + 8 1.353018 -0.60241500 + 9 0.660873 -0.11801300 + 10 0.309149 0.54548200 + 11 0.133879 0.36382900 +D 1 + 1 0.133879 1.00000000 +F 1 + 1 1.520399 1.00000000 +F 1 + 1 6.000349 1.00000000 +G 1 + 1 4.099533 1.00000000 + diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu index ee17ba13..ab54ffa9 100644 --- a/data/pseudo/ncsu +++ b/data/pseudo/ncsu @@ -1,56 +1,46 @@ H GEN 0 1 3 --10.851924053 2 21.7769665504 -1.0 1 21.2435950826 -21.2435950826 3 21.2435950826 +1.00000000000000 1 21.24359508259891 +21.24359508259891 3 21.24359508259891 +-10.85192405303825 2 21.77696655044365 1 -0.0 2 1.0 +0.00000000000000 2 1.000000000000000 -C GEN 2 1 +B GEN 2 1 3 -4.0 1 14.43502 -57.74008 3 8.39889 --25.81955 2 7.38188 + 3.00000 1 31.49298 + 94.47895 3 22.56509 +-9.74800 2 8.64669 1 -52.13345 2 7.76079 + 20.74800 2 4.06246 -Cl GEN 10 2 +C GEN 2 1 3 -7.0 1 22.71655173 -159.01586213 3 78.57185685 --15.6531065 2 7.47352436 -2 -6.50888648 2 17.23708573 -46.763467 2 4.31148447 -2 -2.9946477 2 11.38275704 -28.0170341 2 3.83218762 + 4.00000 1 14.43502 +57.74008 3 8.39889 +-25.81955 2 7.38188 +1 +52.13345 2 7.76079 -Co GEN 10 2 -4 -17.0 1 24.7400138129 -420.580234819 3 23.5426031368 --194.630579018 2 24.0406241364 --2.94301943013 2 10.237411369 +N GEN 2 1 +6 + 3.25000 1 12.91881 + 1.75000 1 9.22825 + 41.98612 3 12.96581 + 16.14945 3 8.05477 + -26.09522 2 12.54876 + -10.32626 2 7.53360 2 -270.86974114 2 23.0205711168 -54.1910212498 2 10.9219568474 -2 -200.63032558 2 25.3244045243 -38.9480947892 2 10.6533915029 + 34.77692 2 9.41609 + 15.20330 2 8.16694 -Cr GEN 10 2 -4 -14.0 1 18.2809107439 -255.932750414 3 17.0980065531 --132.018263171 2 16.7226727605 --0.773887613451 2 5.02865105891 -2 -219.481462096 2 16.9007876081 -28.079331766 2 7.33662150761 -2 -139.983968717 2 17.3197451654 -19.5483578632 2 6.92409757503 +O GEN 2 1 +3 + 6.000000 1 12.30997 + 73.85984 3 14.76962 + -47.87600 2 13.71419 +1 + 85.86406 2 13.65512 F GEN 2 1 3 @@ -60,124 +50,214 @@ F GEN 2 1 1 51.3934743997 2 11.3903478843 -Fe GEN 10 2 -4 -16.0 1 23.2209171361 -371.534674178 3 23.5471467972 --181.226034452 2 23.4725634461 --2.3730523614 2 9.85238815041 -2 -277.500325475 2 22.2106269743 -46.2049558527 2 9.51515800919 -2 -194.998750566 2 24.5700087185 -31.6794513291 2 8.86648776669 - -Mn GEN 10 2 -4 -15.0 1 21.9061889166 -328.592833748 3 21.3460106503 --162.049880237 2 21.2709151562 --1.85679609726 2 7.90771171833 -2 -244.669998154 2 18.9263045646 -33.5399867643 2 8.31114792811 -2 -162.350195446 2 20.162449313 -24.1593874179 2 7.79269955633 - -Ni GEN 10 2 -4 -18.0 1 37.839331506 -681.107967108 3 23.875701156 --173.162219465 2 19.8803935987 -0.34274858261 2 3.56565870195 -2 -91.6513902571 2 13.545098213 -331.659352198 2 27.7907700999 -2 -7.5147228016 2 6.46792786898 -265.586894944 2 23.6921476759 - -O GEN 2 1 +Na GEN 10 2 3 -6.0 1 12.30997 -73.85984 3 14.76962 --47.876 2 13.71419 -1 -85.86406 2 13.65512 + 1.000000 1 4.311678 + 4.311678 3 1.925689 + -2.083137 2 1.549498 +2 + 6.234064 2 5.377666 + 9.075931 2 1.408414 +2 + 3.232724 2 1.379949 + 2.494079 2 0.862453 + +Mg GEN 10 2 +3 + 2.000000 1 6.048538 + 12.097075 3 2.796989 +-17.108313 2 2.547408 +2 + 6.428631 2 5.936017 + 14.195491 2 1.592891 +2 + 3.315069 2 1.583969 + 4.403025 2 1.077297 + +Al GEN 2 1 +3 + 11.000000 1 11.062056 + 121.682619 3 12.369778 + -82.624567 2 11.965444 +2 + 25.157259 2 81.815564 + 113.067525 2 24.522883 + +Si GEN 10 2 +3 + 4.000000 1 5.168316 + 20.673264 3 8.861690 + -14.818174 2 3.933474 +2 + 14.832760 2 9.447023 + 26.349664 2 2.553812 +2 + 7.621400 2 3.660001 + 10.331583 2 1.903653 + +P GEN 2 1 +3 + 13.000000 1 15.073300 + 195.952906 3 18.113176 + -117.611086 2 17.371539 +2 + 25.197230 2 101.982019 + 189.426261 2 37.485881 S GEN 2 1 3 - 14.00000000 1 17.46806994 - 244.55297916 3 16.40396851 - -128.37752591 2 16.71429998 + 14.000000 1 17.977612 + 251.686565 3 20.435964 + -135.538891 2 19.796579 2 - 30.00006536 2 54.87912854 - 125.50010056 2 31.32968867 + 25.243283 2 111.936344 + 227.060768 2 43.941844 + +Cl GEN 2 1 +3 + 15.000000 1 22.196266 + 332.943994 3 26.145117 + -161.999982 2 25.015118 +2 + 26.837357 2 124.640433 + 277.296696 2 52.205433 + +Ar GEN 2 1 +3 + 16.000000 1 23.431337 + 374.901386 3 26.735872 + -178.039517 2 26.003325 +2 + 25.069215 2 135.620522 + 332.151842 2 60.471053 Sc GEN 10 2 4 -11.0 1 16.0484863686 -176.533350054 3 14.07764439 --83.673420518 2 11.993486653 -0.331064789149 2 3.75115298216 + 11.00000000 1 16.02394388 + 176.26338271 3 14.08647403 + -83.68149599 2 11.93985121 + 0.43282764 2 3.69440111 2 -153.959870288 2 11.4712713921 -14.9643185607 2 5.00756742752 + 153.96530175 2 11.49466541 + 14.93675657 2 5.01031394 2 -97.2094454291 2 11.4449481137 -10.8162163087 2 4.78509457131 + 97.21725690 2 11.45126730 + 10.81704018 2 4.76798446 Ti GEN 10 2 4 -12.0 1 18.4136620219 -220.963944263 3 15.9229241432 --94.2902582468 2 13.6500062314 -0.0979114248227 2 5.0955521057 + 12.00000000 1 18.41366202 + 220.96394426 3 15.92292414 + -94.29025824 2 13.65000623 + 0.09791142 2 5.09555210 2 -173.946572359 2 12.7058061392 -18.8376833381 2 6.11178551988 + 173.94657235 2 12.70580613 + 18.83768333 2 6.11178551 2 -111.45672882 2 12.6409192965 -11.1770268269 2 5.35437415684 + 111.45672882 2 12.64091929 + 11.17702682 2 5.35437415 V GEN 10 2 4 -13.0 1 20.3216891426 -264.181958854 3 19.5969804012 --115.292932083 2 17.3314734817 --0.662887260057 2 5.12320657929 + 13.00000000 1 20.32168914 + 264.18195885 3 19.59698040 + -115.29293208 2 17.33147348 + -0.66288726 2 5.12320657 2 -195.567138911 2 15.1250215054 -22.8864283476 2 6.2989891447 + 195.56713891 2 15.12502150 + 22.88642834 2 6.29898914 2 -126.421195008 2 15.9385511327 -16.0359712766 2 5.74006266866 + 126.42119500 2 15.93855113 + 16.03597127 2 5.74006266 -Zn GEN 10 2 +Cr GEN 10 2 4 -20.0 1 35.8079761618 -716.159523235 3 34.536460837 --204.683933235 2 28.6283017827 -0.760266144617 2 7.9623968256 + 14.00000000 1 18.28091074 + 255.93275041 3 17.09800655 + -132.01826317 2 16.72267276 + -0.77388761 2 5.02865105 2 -95.8764043739 2 14.6349869153 -431.708043027 2 35.0214135667 + 219.48146209 2 16.90078760 + 28.07933176 2 7.33662150 2 -74.0127004894 2 14.5742930415 -313.577705639 2 42.2297923499 + 139.98396871 2 17.31974516 + 19.54835786 2 6.92409757 + +Mn GEN 10 2 +4 + 15.00000000 1 21.91937433 + 328.79061500 3 21.35527127 + -162.05172805 2 21.27162653 + -1.82694272 2 7.93913962 +2 + 244.66870492 2 18.92044965 + 33.54162717 2 8.32764757 +2 + 162.35033685 2 20.17347020 + 24.17956695 2 7.80047874 + +Fe GEN 10 2 +4 + 16.00000000 1 23.22091713 + 371.53467417 3 23.54714679 + -181.22603445 2 23.47256344 + -2.37305236 2 9.85238815 +2 + 277.50032547 2 22.21062697 + 46.20495585 2 9.51515800 +2 + 194.99875056 2 24.57000871 + 31.67945132 2 8.86648776 + +Co GEN 10 2 +4 + 17.00000000 1 25.00124115 + 425.02109971 3 22.83490096 + -195.48211282 2 23.47468155 + -2.81572866 2 10.33794825 +2 + 271.77708486 2 23.41427030 + 54.26461121 2 10.76931694 +2 + 201.53430745 2 25.47446316 + 38.99231927 2 10.68404901 + +Ni GEN 10 2 +4 + 18.000 1 2.82630001015327e+01 + 508.7340018275886 3 2.69360254587070e+01 + -2.20099999296390e+02 2 2.70860075292970e+01 + -2.13493270999809e+00 2 1.22130001295874e+01 +2 + 3.21240002430625e+02 2 2.64320193944270e+01 + 6.03470084610628e+01 2 1.17489696842121e+01 +2 + 2.36539998999428e+02 2 2.94929998193907e+01 + 4.43969887908906e+01 2 1.15569831458722e+01 Cu GEN 10 2 4 -19.0 1 31.5381126304 -599.224139977 3 31.0692553147 --244.689154841 2 30.5903586806 --1.2934952584 2 14.0514106386 + 19.00000000 1 31.53811263 + 599.22413997 3 31.06925531 +-244.68915484 2 30.59035868 + -1.29349525 2 14.05141063 2 -66.2756081341 2 12.7723591969 -370.71371825 2 29.355622426 + 370.71371824 2 29.35562242 + 66.27560813 2 12.77235919 2 -49.7626505709 2 12.5247148487 -271.662810283 2 33.5169454376 + 271.66281028 2 33.51694543 + 49.76265057 2 12.52471484 + +Zn GEN 10 2 +4 + 20.00000000 1 35.80797616 + 716.15952323 3 34.53646083 + -204.68393323 2 28.62830178 + 0.76026614 2 7.96239682 +2 + 431.70804302 2 35.02141356 + 95.87640437 2 14.63498691 +2 + 313.57770563 2 42.22979234 + 74.01270048 2 14.57429304 From d4f3ddcc78b1277c4ad1859f0e488ba32383fddd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 May 2019 10:46:01 +0200 Subject: [PATCH 04/23] Deterministic PT2 for < 1000 dets --- bin/qp_tunnel | 71 ++++++++++++++++++++++++++++++ src/cipsi/pt2_stoch_routines.irp.f | 2 +- src/determinants/EZFIO.cfg | 2 +- 3 files changed, 73 insertions(+), 2 deletions(-) create mode 100755 bin/qp_tunnel diff --git a/bin/qp_tunnel b/bin/qp_tunnel new file mode 100755 index 00000000..554c28ae --- /dev/null +++ b/bin/qp_tunnel @@ -0,0 +1,71 @@ +#!/usr/bin/env python2 + + +""" +Creates an ssh tunnel for using slaves on another network. +Launch a server on the front-end node of the cluster on which the master +process runs. Then start a client ont the front-end node of the distant +cluster. + +Usage: + qp_tunnel server EZFIO_DIR + qp_tunnel client
EZFIO_DIR + +Options: + -h --help + +""" + +import os +import sys +import zmq + +try: + import qp_path +except ImportError: + print "source .quantum_package.rc" + raise + +from docopt import docopt +from ezfio import ezfio + + +def get_address(filename): + with open(os.path.join(filename,'work','qp_run_address'),'r') as f: + a = f.readlines()[0].strip() + return a + + +def set_address(filename,address): + with open(os.path.join(filename,'work','qp_run_address'),'r') as f: + backup = f.readlines() + + with open(os.path.join(filename,'work','qp_run_address'),'w') as f: + f.write('\n'.join([address]+backup)) + + +def main_server(arguments,filename): + destination = get_address(filename) + print destination + + +def main_client(arguments,filename): + destination = arguments["
"] + print destination + + +def main(arguments): + """Main function""" + + print arguments + filename = arguments["EZFIO_DIR"] + + if arguments["server"]: + return main_server(arguments, filename) + if arguments["client"]: + return main_client(arguments, filename) + + +if __name__ == '__main__': + ARGUMENTS = docopt(__doc__) + main(ARGUMENTS) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index a8f34e03..0e143a9c 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) PROVIDE psi_occ_pattern_hii det_to_occ_pattern endif - if (N_det < max(10,N_states)) then + if (N_det < max(1000,N_states)) then pt2=0.d0 variance=0.d0 norm=0.d0 diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index 0b289e99..b8fc7406 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -38,7 +38,7 @@ default: 1 type: Threshold doc: Thresholds on generators (fraction of the square of the norm) interface: ezfio,provider,ocaml -default: 0.99 +default: 0.999 [n_int] interface: ezfio From fe47bc818c6680dc4ae23b2609e3d8bc4d14a8e8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 May 2019 11:02:52 +0200 Subject: [PATCH 05/23] research.bib --- docs/source/research.bib | 63 ++++++++++++++++++++++++++++++++++------ 1 file changed, 54 insertions(+), 9 deletions(-) diff --git a/docs/source/research.bib b/docs/source/research.bib index 348c5a15..df7d1b54 100644 --- a/docs/source/research.bib +++ b/docs/source/research.bib @@ -1,14 +1,62 @@ %%% ARXIV TO BE UPDATED %%% -@misc{BibEntry2019Feb, - title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of -Programs}}, +@article{Dash2019May, + author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia}, + title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}}, journal = {arXiv}, year = {2019}, - month = {Feb}, - note = {[Online; accessed 7. Mar. 2019]}, - url = {https://arxiv.org/abs/1902.08154.pdf} + month = {May}, + eprint = {1905.06737}, + url = {https://arxiv.org/abs/1905.06737} } +@article{Burton2019May, + author = {Burton, Hugh G. A. and Thom, Alex J. W.}, + title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}}, + journal = {arXiv}, + year = {2019}, + month = {May}, + eprint = {1905.02626}, + url = {https://arxiv.org/abs/1905.02626} +} + + + +%%%% PUBLISHED PAPERS +@article{Loos_2019, + doi = {10.1021/acs.jpclett.9b01176}, + url = {https://doi.org/10.1021%2Facs.jpclett.9b01176}, + year = 2019, + month = {may}, + publisher = {American Chemical Society ({ACS})}, + author = {Pierre-Francois Loos and Bartélémy Pradines and Anthony Scemama and Julien Toulouse and Emmanuel Giner}, + title = {A Density-Based Basis-Set Correction For Wave Function Theory}, + journal = {The Journal of Physical Chemistry Letters} +} + +@article{Garniron_2019, + doi = {10.1021/acs.jctc.9b00176}, + url = {https://doi.org/10.1021%2Facs.jctc.9b00176}, + year = 2019, + month = {may}, + publisher = {American Chemical Society ({ACS})}, + author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama}, + title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}, + journal = {Journal of Chemical Theory and Computation} +} + +@article{Scemama_2019, + doi = {10.1016/j.rechem.2019.100002}, + url = {https://doi.org/10.1016%2Fj.rechem.2019.100002}, + year = 2019, + month = {may}, + publisher = {Elsevier {BV}}, + pages = {100002}, + author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos}, + title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo}, + journal = {Results in Chemistry} +} + + @article{Applencourt2018Dec, author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony}, title = {{Spin adaptation with determinant-based selected configuration interaction}}, @@ -19,9 +67,6 @@ Programs}}, url = {https://arxiv.org/abs/1812.06902} } - -%%%% PUBLISHED PAPERS - @article{Loos2019Mar, author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, title = {{Reference Energies for Double Excitations}}, From 7a8f3785a1df36925de25130e562d28d17a5631a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Mar 2019 13:45:25 +0100 Subject: [PATCH 06/23] Removed unused variable --- ocaml/element_create_db.ml | 3 --- 1 file changed, 3 deletions(-) diff --git a/ocaml/element_create_db.ml b/ocaml/element_create_db.ml index 36f0e58a..5dc10053 100644 --- a/ocaml/element_create_db.ml +++ b/ocaml/element_create_db.ml @@ -2,9 +2,6 @@ open Qptypes open Element let () = - let indices = - Array.init 78 (fun i -> i) - in let out_channel = open_out (Qpackage.root ^ "/data/list_element.txt") in From b086a3a33c9bad7f5c1bd024d9b5e8d25473e69e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 10 Apr 2019 17:19:44 +0200 Subject: [PATCH 07/23] Commented index_reverse and acceleration --- src/ao_two_e_ints/map_integrals.irp.f | 21 ++++++++++++++++++--- 1 file changed, 18 insertions(+), 3 deletions(-) diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index 8038b092..f38a3df6 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -19,6 +19,10 @@ END_PROVIDER subroutine two_e_integrals_index(i,j,k,l,i1) use map_module implicit none + BEGIN_DOC +! Gives a unique index for i,j,k,l using permtuation symmetry. +! i <-> k, j <-> l, and (i,k) <-> (j,l) + END_DOC integer, intent(in) :: i,j,k,l integer(key_kind), intent(out) :: i1 integer(key_kind) :: p,q,r,s,i2 @@ -36,14 +40,25 @@ end subroutine two_e_integrals_index_reverse(i,j,k,l,i1) use map_module implicit none + BEGIN_DOC +! Computes the 4 indices $i,j,k,l$ from a unique index $i_1$. +! For 2 indices $i,j$ and $i \le j$, we have +! $p = i(i-1)/2 + j$. +! The key point is that because $j < i$, +! $i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving +! $i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$ +! and $j = p - i(i-1)/2$. +! This rule is applied 3 times. First for the symmetry of the +! pairs (i,k) and (j,l), and then for the symmetry within each pair. + END_DOC integer, intent(out) :: i(8),j(8),k(8),l(8) integer(key_kind), intent(in) :: i1 integer(key_kind) :: i2,i3 i = 0 - i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0)) - l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) + i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0)) + l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0)) i3 = i1 - shiftr(i2*i2-i2,1) - k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) + k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0)) j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4) i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4) From 4a99ad82528a10f6a5809970bd0c18177e9b7969 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 10 Apr 2019 18:55:01 +0200 Subject: [PATCH 08/23] Removed test in reverse --- src/ao_two_e_ints/map_integrals.irp.f | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index f38a3df6..304fec49 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -110,16 +110,18 @@ subroutine two_e_integrals_index_reverse(i,j,k,l,i1) endif enddo enddo - do ii=1,8 - if (i(ii) /= 0) then - call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) - if (i1 /= i2) then - print *, i1, i2 - print *, i(ii), j(ii), k(ii), l(ii) - stop 'two_e_integrals_index_reverse failed' - endif - endif - enddo +! This has been tested with up to 1000 AOs, and all the reverse indices are +! correct ! We can remove the test +! do ii=1,8 +! if (i(ii) /= 0) then +! call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) +! if (i1 /= i2) then +! print *, i1, i2 +! print *, i(ii), j(ii), k(ii), l(ii) +! stop 'two_e_integrals_index_reverse failed' +! endif +! endif +! enddo end From 82986ef3de9fc2aa0b870ded19c2be46e770b4a3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 10 Apr 2019 19:41:07 +0200 Subject: [PATCH 09/23] Fixing travis --- configure | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/configure b/configure index 909360ee..ffda5016 100755 --- a/configure +++ b/configure @@ -290,8 +290,7 @@ EOF | sh \${QP_ROOT}/external/opam_installer.sh rm \${QP_ROOT}/external/opam_installer.sh source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true - \${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \ - --yes + \${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes eval \$(\${QP_ROOT}/bin/opam env) opam install -y \${OCAML_PACKAGES} || exit 1 EOF From 89843eaf0b50dfbffc7e1ad472218f619186929f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 11:16:59 +0200 Subject: [PATCH 10/23] Error msg --- src/davidson/diagonalization_hs2_dressed.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 47052595..ec9a194e 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -157,7 +157,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda if (N_st_diag*3 > sze) then print *, 'error in Davidson :' - print *, 'Increase n_det_max_jacobi to ', N_st_diag*3 + print *, 'Increase n_det_max_full to ', N_st_diag*3 stop -1 endif From 122650e6d9e7f5ff018c5fea7ad80310f6b687b1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 12:29:39 +0200 Subject: [PATCH 11/23] Dynamic weights for better selection --- src/cipsi/pt2_stoch_routines.irp.f | 8 ++++++++ src/cipsi/selection.irp.f | 11 ++++++++++- src/cipsi/zmq_selection.irp.f | 8 ++++++++ 3 files changed, 26 insertions(+), 1 deletion(-) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index bf78bb21..a8f34e03 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -333,6 +333,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) pt2(k) = 0.d0 enddo + ! Adjust PT2 weights for next selection + double precision :: pt2_avg + pt2_avg = sum(pt2) / dble(N_states) + do k=1,N_states + pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2 + enddo + SOFT_TOUCH pt2_match_weight + end subroutine diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 0603203d..eedcd67f 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -1,11 +1,20 @@ use bitmasks +BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ] + implicit none + BEGIN_DOC + ! Weights adjusted along the selection to make the PT2 contributions + ! of each state coincide. + END_DOC + pt2_match_weight = 1.d0 +END_PROVIDER + BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] implicit none BEGIN_DOC ! Weights used in the selection criterion END_DOC - selection_weight(1:N_states) = c0_weight(1:N_states) + selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) END_PROVIDER diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f index 1b9d6011..c7c11eec 100644 --- a/src/cipsi/zmq_selection.irp.f +++ b/src/cipsi/zmq_selection.irp.f @@ -131,6 +131,14 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm) norm(k) = norm(k) * f(k) enddo + ! Adjust PT2 weights for next selection + double precision :: pt2_avg + pt2_avg = sum(pt2) / dble(N_states) + do k=1,N_states + pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2 + enddo + SOFT_TOUCH pt2_match_weight + end subroutine From 81a3997853d21cfd13873d4ca52612fb5eb0e697 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 15:46:23 +0200 Subject: [PATCH 12/23] Added flag for small/large core --- bin/qp_set_frozen_core | 56 +++++++++++++++++++++++++++++++++--------- 1 file changed, 44 insertions(+), 12 deletions(-) diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core index 88e94230..3a7795cd 100755 --- a/bin/qp_set_frozen_core +++ b/bin/qp_set_frozen_core @@ -13,10 +13,11 @@ zero. Usage: - qp_set_frozen_core [-q|--query] EZFIO_DIR + qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR Options: -q --query Prints in the standard output the number of frozen MOs + -l --large Use a large core """ @@ -46,16 +47,47 @@ def main(arguments): except: do_pseudo = False + large = 0 + small = 1 + + size = small + if arguments["--large"]: + size = large + if not do_pseudo: - for charge in ezfio.nuclei_nucl_charge: - if charge < 5: - pass - elif charge < 13: - n_frozen += 1 - elif charge < 31: - n_frozen += 5 - else: - n_frozen += 9 + + if size == large: + for charge in ezfio.nuclei_nucl_charge: + if charge <= 2: + pass + elif charge <= 10: + n_frozen += 1 + elif charge <= 18: + n_frozen += 5 + elif charge <= 36: + n_frozen += 9 + elif charge <= 54: + n_frozen += 18 + elif charge <= 86: + n_frozen += 27 + elif charge <= 118: + n_frozen += 43 + + if size == small: + + for charge in ezfio.nuclei_nucl_charge: + if charge < 5: + pass + elif charge < 13: + n_frozen += 1 + elif charge < 31: + n_frozen += 5 + elif charge < 49: + n_frozen += 9 + elif charge < 81: + n_frozen += 18 + elif charge < 113: + n_frozen += 27 mo_num = ezfio.mo_basis_mo_num @@ -65,10 +97,10 @@ def main(arguments): if n_frozen == 0: os.system("""qp_set_mo_class -a "[1-%d]" %s""" % - (mo_num, sys.argv[1])) + (mo_num, filename)) else: os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" % - (n_frozen, n_frozen+1, mo_num, sys.argv[1])) + (n_frozen, n_frozen+1, mo_num, filename)) From 137c67c9e811ff7b77118376ec82083c311b612b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 May 2019 15:46:42 +0200 Subject: [PATCH 13/23] Allow qp_edit to increase n_det --- ocaml/Input_determinants_by_hand.ml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index e1ac3566..ab6fb2ca 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -84,7 +84,7 @@ end = struct 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