diff --git a/GITHUB.md b/GITHUB.md index cee4cc8c..d5902aa2 100644 --- a/GITHUB.md +++ b/GITHUB.md @@ -13,12 +13,6 @@ dev: bugfix: A fork of the *master* on which the bug fixes are made. -dev-lcpq: - Toulouse development branch - -dev-lct: - Paris development branch - gh-pages: This is an independent branch, containing only the web site of QP2. diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 5f0c4771..cbc81032 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -335,7 +335,7 @@ def write_ezfio(res, filename): def get_full_path(file_path): file_path = os.path.expanduser(file_path) file_path = os.path.expandvars(file_path) - file_path = os.path.abspath(file_path) +# file_path = os.path.abspath(file_path) return file_path diff --git a/bin/qp_reset b/bin/qp_reset index 70cc7c9f..74dd1f78 100755 --- a/bin/qp_reset +++ b/bin/qp_reset @@ -112,7 +112,7 @@ qp_edit --check ${ezfio} if [[ $mos -eq 1 ]] ; then qp set mo_two_e_ints io_mo_two_e_integrals None - qp set mo_one_e_ints io_mo_integrals_e_n None + qp set mo_one_e_ints io_mo_integrals_n_e None qp set mo_one_e_ints io_mo_integrals_kinetic None qp set mo_one_e_ints io_mo_integrals_pseudo None qp set mo_one_e_ints io_mo_one_e_integrals None diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 0acb5fa5..342acae9 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -51,7 +51,7 @@ FCFLAGS : -Ofast # -g : Extra debugging information # [DEBUG] -FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized +FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan # OpenMP flags ################# diff --git a/config/travis.cfg b/config/travis.cfg index 93e63f7b..2be5d9a0 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none # -g : Extra debugging information # [DEBUG] -FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant +FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant # OpenMP flags diff --git a/data/basis/2zapa-nr b/data/basis/2zapa-nr new file mode 100644 index 00000000..e1f0a903 --- /dev/null +++ b/data/basis/2zapa-nr @@ -0,0 +1,694 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 2ZaPa-NR +! Description: Double Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 0.1298677400E+02 0.1972161440E-01 +2 0.1960089000E+01 0.1380691300E+00 +3 0.4442700000E+00 0.4784779630E+00 +4 0.1218710000E+00 0.5008373120E+00 +S 1 +1 0.1406792384E+00 0.1000000000E+01 +S 1 +1 0.3124407641E-01 0.1000000000E+01 +P 1 +1 0.8111606153E+00 0.1000000000E+01 + +HELIUM +S 5 +1 0.9801372830E+02 0.7586225690E-02 +2 0.1475700946E+02 0.5487230740E-01 +3 0.3317613389E+01 0.2207809160E+00 +4 0.8739514321E+00 0.4874323260E+00 +5 0.2445736623E+00 0.3974345400E+00 +S 1 +1 0.6844347900E-00 0.1000000000E+01 +S 1 +1 0.2280097319E+00 0.1000000000E+01 +P 1 +1 0.1365291063E+01 0.1000000000E+01 + +LITHIUM +S 6 +1 0.3657435440E+03 0.4356163519E-02 +2 0.5487759300E+02 0.3163758177E-01 +3 0.1269418300E+02 0.1422789030E+00 +4 0.3442664000E+01 0.3880104214E+00 +5 0.1059143000E+01 0.4901731100E+00 +6 0.3155200000E+00 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 2ZaPa-NR-CV +! Description: Double zeta augmented +polarization (nonrelativistic + +! core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3ZaPa-NR +! Description: Triple Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 6 +1 0.4900000000E+02 0.2858829669E-02 +2 0.1244050400E+02 0.1359826619E-01 +3 0.2829825000E+01 0.7681981526E-01 +4 0.7995040000E+00 0.2548902209E+00 +5 0.2585190000E+00 0.4987633678E+00 +6 0.8994700000E-01 0.2961894029E+00 +S 1 +1 0.3103180000E+00 0.1000000000E+01 +S 1 +1 0.9530200000E-01 0.1000000000E+01 +S 1 +1 0.2433971938E-01 0.1000000000E+01 +P 1 +1 0.1646798000E+01 0.1000000000E+01 +P 1 +1 0.4280520000E+00 0.1000000000E+01 +P 1 +1 0.1112635000E+00 0.1000000000E+01 +D 1 +1 0.1064733810E+01 0.1000000000E+01 + +HELIUM +S 7 +1 0.5287276710E+03 0.9361632478E-03 +2 0.7945110200E+02 0.7228605369E-02 +3 0.1801203100E+02 0.3597814569E-01 +4 0.5096066000E+01 0.1273785500E+00 +5 0.1609886000E+01 0.3089348849E+00 +6 0.5363380000E+00 0.4528136649E+00 +7 0.1833730000E+00 0.2390443750E+00 +S 1 +1 0.9425970000E+00 0.1000000000E+01 +S 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3ZaPa-NR-CV +! Description: Triple zeta augmented + polarization (nonrelativistic + +! core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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0.1006079200E+02 1.0000000 +F 1 +1 0.3025876800E+01 1.0000000 +F 1 +1 0.9100606152E+00 0.1000000000E+01 +$END \ No newline at end of file diff --git a/data/basis/4zapa-nr b/data/basis/4zapa-nr new file mode 100644 index 00000000..469cfa2f --- /dev/null +++ b/data/basis/4zapa-nr @@ -0,0 +1,1283 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4ZaPa-NR +! Description: Quadruple Zeta augmented + polarization +! (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 7 +1 0.1907996280E+03 0.7061124941E-03 +2 0.2864425700E+02 0.5475336771E-02 +3 0.6499666000E+01 0.2797731080E-01 +4 0.1843654000E+01 0.1074041990E+00 +5 0.5987830000E+00 0.2991562050E+00 +6 0.2139610000E+00 0.4740174051E+00 +7 0.8032200000E-01 0.2294115550E+00 +S 1 +1 0.8017240000E+00 0.1000000000E+01 +S 1 +1 0.2597140000E+00 0.1000000000E+01 +S 1 +1 0.9337500000E-01 0.1000000000E+01 +S 1 +1 0.2905840000E-01 0.1000000000E+01 +S 1 +1 0.1158000000E-01 0.1000000000E+01 +P 1 +1 0.2791527000E+01 0.1000000000E+01 +P 1 +1 0.8745530000E+00 0.1000000000E+01 +P 1 +1 0.3003000000E+00 0.1000000000E+01 +P 1 +1 0.1031100000E+00 0.1000000000E+01 +D 1 +1 0.2023425000E+01 0.1000000000E+01 +D 1 +1 0.6748480000E+00 0.1000000000E+01 +D 1 +1 0.2250737000E+00 0.1000000000E+01 +F 1 +1 0.1367042037E+01 0.1000000000E+01 + +HELIUM +S 9 +1 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--git a/data/basis/4zapa-nr-cv b/data/basis/4zapa-nr-cv new file mode 100644 index 00000000..3b7269aa --- /dev/null +++ b/data/basis/4zapa-nr-cv @@ -0,0 +1,2042 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4ZaPa-NR-CV +! Description: Quadruple zeta augmented + polarization (nonrelativistic +! + core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 5ZaPa-NR +! Description: Quintuple Zeta augmented + polarization +! (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 9 +1 0.4728961400E+03 0.1592450921E-03 +2 0.1336328300E+03 0.7004505133E-03 +3 0.3001475200E+02 0.4370309362E-02 +4 0.8522086000E+01 0.1742418311E-01 +5 0.2788447000E+01 0.6043193672E-01 +6 0.1003987000E+01 0.1699217301E+00 +7 0.3894020000E+00 0.3497736601E+00 +8 0.1598170000E+00 0.4026405372E+00 +9 0.6696200000E-01 0.1393321071E+00 +S 1 +1 0.1937228000E+01 0.1000000000E+01 +S 1 +1 0.4989300000E+00 0.1000000000E+01 +S 1 +1 0.1853730000E+00 0.1000000000E+01 +S 1 +1 0.7151400000E-01 0.1000000000E+01 +S 1 +1 0.2881300000E-01 0.1000000000E+01 +S 1 +1 0.1057600000E-01 0.1000000000E+01 +P 1 +1 0.5468396000E+01 0.1000000000E+01 +P 1 +1 0.1843681000E+01 0.1000000000E+01 +P 1 +1 0.7068530000E+00 0.1000000000E+01 +P 1 +1 0.2533880000E+00 0.1000000000E+01 +P 1 +1 0.9083280000E-01 0.1000000000E+01 +D 1 +1 0.2703225000E+01 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 5ZaPa-NR-CV +! Description: Quintuple zeta augmented + polarization (nonrelativistic +! + core-valence) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6ZaPa-NR +! Description: Sextuple Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! 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Basis Set Exchange +! Version v0.8.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 7ZaPa-NR +! Description: 7Zeta augmented + polarization (nonrelativistic) +! Role: orbital +! Version: 1 (Data from Supplemental Information of publications) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 12 +1 0.5381780160E+04 0.1012686299E-04 +2 0.9139887390E+03 0.7169476206E-04 +3 0.2020220330E+03 0.4090344007E-03 +4 0.5529293400E+02 0.1775146749E-02 +5 0.1792053700E+02 0.6303908266E-02 +6 0.6611010000E+01 0.1916649659E-01 +7 0.2682085000E+01 0.5121491647E-01 +8 0.1162104000E+01 0.1213171629E+00 +9 0.5249190000E+00 0.2420085149E+00 +10 0.2425210000E+00 0.3592427208E+00 +11 0.1130260000E+00 0.2831494728E+00 +12 0.5267100000E-01 0.6030267546E-01 +S 1 +1 0.3873663000E+01 0.1000000000E+01 +S 1 +1 0.1681599000E+01 0.1000000000E+01 +S 1 +1 0.7300000000E+00 0.1000000000E+01 +S 1 +1 0.3169010000E+00 0.1000000000E+01 +S 1 +1 0.1375700000E+00 0.1000000000E+01 +S 1 +1 0.5972100000E-01 0.1000000000E+01 +S 1 +1 0.2553700000E-01 0.1000000000E+01 +S 1 +1 0.9448000000E-02 0.1000000000E+01 +P 1 +1 0.7901081000E+01 0.1000000000E+01 +P 1 +1 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b/data/basis/aug-cc-pcv5z_ecp_ccecp similarity index 78% rename from data/basis/aug-cc-pv5z_ecp_ncsu rename to data/basis/aug-cc-pcv5z_ecp_ccecp index 1fd4b7d9..9f26101e 100644 --- a/data/basis/aug-cc-pv5z_ecp_ncsu +++ b/data/basis/aug-cc-pcv5z_ecp_ccecp @@ -1,837 +1,327 @@ -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 - 8 0.063055 0.11642410 +! 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0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 7.012966 1.00000000 +S 1 + 1 4.484960 1.00000000 +S 1 + 1 2.868240 1.00000000 +S 1 + 1 1.834308 1.00000000 +S 1 + 1 1.173084 1.00000000 +S 1 + 1 0.327434 1.00000000 +S 1 + 1 0.142435 1.00000000 +S 1 + 1 0.079140 1.00000000 +S 1 + 1 0.037693 1.00000000 +S 1 + 1 0.018160 1.00000000 +S 1 + 1 0.006500 1.00000000 +P 1 + 1 7.065700 1.00000000 +P 1 + 1 4.206360 1.00000000 +P 1 + 1 2.504134 1.00000000 +P 1 + 1 1.490764 1.00000000 +P 1 + 1 0.887483 1.00000000 +P 1 + 1 0.467685 1.00000000 +P 1 + 1 0.233432 1.00000000 +P 1 + 1 0.093217 1.00000000 +P 1 + 1 0.041977 1.00000000 +P 1 + 1 0.018692 1.00000000 +P 1 + 1 0.004800 1.00000000 +D 1 + 1 3.644940 1.00000000 +D 1 + 1 2.350849 1.00000000 +D 1 + 1 1.516209 1.00000000 +D 1 + 1 0.977898 1.00000000 +D 1 + 1 0.502634 1.00000000 +D 1 + 1 0.189583 1.00000000 +D 1 + 1 0.070604 1.00000000 +D 1 + 1 0.025792 1.00000000 +D 1 + 1 0.004100 1.00000000 +F 1 + 1 3.578437 1.00000000 +F 1 + 1 2.436365 1.00000000 +F 1 + 1 1.658789 1.00000000 +F 1 + 1 0.736000 1.00000000 +F 1 + 1 0.247100 1.00000000 +F 1 + 1 0.083000 1.00000000 +F 1 + 1 0.027700 1.00000000 +G 1 + 1 2.548467 1.00000000 +G 1 + 1 1.178412 1.00000000 +G 1 + 1 0.290200 1.00000000 +G 1 + 1 0.096300 1.00000000 +G 1 + 1 0.032200 1.00000000 +H 1 + 1 2.041245 1.00000000 +H 1 + 1 0.278500 1.00000000 +H 1 + 1 0.057600 1.00000000 SCANDIUM S 13 @@ -1102,6 +592,26 @@ I 1 1 0.473293 1.00000000 I 1 1 2.384691 1.00000000 +S 1 + 1 2.579792 1.00000000 +S 1 + 1 3.907301 1.00000000 +P 1 + 1 1.149806 1.00000000 +P 1 + 1 3.785409 1.00000000 +D 1 + 1 1.726661 1.00000000 +D 1 + 1 2.428497 1.00000000 +F 1 + 1 2.972618 1.00000000 +G 1 + 1 3.296772 1.00000000 +H 1 + 1 3.362914 1.00000000 +I 1 + 1 3.811252 1.00000000 TITANIUM S 13 @@ -1372,6 +882,26 @@ I 1 1 0.372799 1.00000000 I 1 1 0.927112 1.00000000 +S 1 + 1 1.915355 1.00000000 +S 1 + 1 2.432281 1.00000000 +P 1 + 1 1.303007 1.00000000 +P 1 + 1 4.835111 1.00000000 +D 1 + 1 2.162081 1.00000000 +D 1 + 1 2.864191 1.00000000 +F 1 + 1 2.480939 1.00000000 +G 1 + 1 3.647632 1.00000000 +H 1 + 1 3.922726 1.00000000 +I 1 + 1 3.318603 1.00000000 VANADIUM S 13 @@ -1642,6 +1172,24 @@ I 1 1 1.400000 1.00000000 I 1 1 3.121626 1.00000000 +S 1 + 1 1.067978 1.00000000 +S 1 + 1 2.245459 1.00000000 +P 1 + 1 3.214499 1.00000000 +P 1 + 1 4.992590 1.00000000 +D 1 + 1 2.938037 1.00000000 +D 1 + 1 3.250980 1.00000000 +F 1 + 1 3.099663 1.00000000 +G 1 + 1 3.704309 1.00000000 +H 1 + 1 4.527979 1.00000000 CHROMIUM S 13 @@ -1912,6 +1460,26 @@ I 1 1 0.795554 1.00000000 I 1 1 2.215288 1.00000000 +S 1 + 1 2.608286 1.00000000 +S 1 + 1 2.932133 1.00000000 +P 1 + 1 2.454580 1.00000000 +P 1 + 1 6.564440 1.00000000 +D 1 + 1 3.480000 1.00000000 +D 1 + 1 3.680000 1.00000000 +F 1 + 1 3.400884 1.00000000 +G 1 + 1 3.643357 1.00000000 +H 1 + 1 5.445699 1.00000000 +I 1 + 1 5.303781 1.00000000 MANGANESE S 13 @@ -2182,6 +1750,26 @@ I 1 1 0.991671 1.00000000 I 1 1 2.739666 1.00000000 +S 1 + 1 2.765370 1.00000000 +S 1 + 1 3.360928 1.00000000 +P 1 + 1 3.237914 1.00000000 +P 1 + 1 8.446458 1.00000000 +D 1 + 1 3.423194 1.00000000 +D 1 + 1 3.852065 1.00000000 +F 1 + 1 3.846371 1.00000000 +G 1 + 1 4.016496 1.00000000 +H 1 + 1 6.157810 1.00000000 +I 1 + 1 6.318422 1.00000000 IRON S 13 @@ -2452,6 +2040,26 @@ I 1 1 1.216055 1.00000000 I 1 1 3.182222 1.00000000 +S 1 + 1 3.373881 1.00000000 +S 1 + 1 3.436892 1.00000000 +P 1 + 1 3.524160 1.00000000 +P 1 + 1 8.838502 1.00000000 +D 1 + 1 5.400000 1.00000000 +D 1 + 1 5.600000 1.00000000 +F 1 + 1 4.252984 1.00000000 +G 1 + 1 4.726458 1.00000000 +H 1 + 1 7.008543 1.00000000 +I 1 + 1 7.110853 1.00000000 COBALT S 13 @@ -2722,6 +2330,26 @@ I 1 1 1.496090 1.00000000 I 1 1 3.729940 1.00000000 +S 1 + 1 3.680000 1.00000000 +S 1 + 1 3.880000 1.00000000 +P 1 + 1 3.681986 1.00000000 +P 1 + 1 9.697976 1.00000000 +D 1 + 1 5.810000 1.00000000 +D 1 + 1 6.010000 1.00000000 +F 1 + 1 4.713714 1.00000000 +G 1 + 1 5.402288 1.00000000 +H 1 + 1 7.646335 1.00000000 +I 1 + 1 8.139987 1.00000000 NICKEL S 13 @@ -2992,6 +2620,26 @@ I 1 1 1.786540 1.00000000 I 1 1 4.485842 1.00000000 +S 1 + 1 3.839643 1.00000000 +S 1 + 1 4.440328 1.00000000 +P 1 + 1 4.337090 1.00000000 +P 1 + 1 10.973202 1.00000000 +D 1 + 1 6.303000 1.00000000 +D 1 + 1 6.503304 1.00000000 +F 1 + 1 5.165757 1.00000000 +G 1 + 1 5.827115 1.00000000 +H 1 + 1 8.338379 1.00000000 +I 1 + 1 9.183271 1.00000000 COPPER S 13 @@ -3262,6 +2910,26 @@ I 1 1 2.085929 1.00000000 I 1 1 4.948534 1.00000000 +S 1 + 1 4.316988 1.00000000 +S 1 + 1 4.665175 1.00000000 +P 1 + 1 4.677219 1.00000000 +P 1 + 1 12.829139 1.00000000 +D 1 + 1 6.897553 1.00000000 +D 1 + 1 7.457725 1.00000000 +F 1 + 1 5.644965 1.00000000 +G 1 + 1 6.697349 1.00000000 +H 1 + 1 8.903307 1.00000000 +I 1 + 1 9.924175 1.00000000 ZINC S 13 @@ -3532,4 +3200,25 @@ I 1 1 2.439342 1.00000000 I 1 1 5.639501 1.00000000 +S 1 + 1 5.112162 1.00000000 +S 1 + 1 5.414352 1.00000000 +P 1 + 1 4.949443 1.00000000 +P 1 + 1 13.016090 1.00000000 +D 1 + 1 7.377237 1.00000000 +D 1 + 1 8.775120 1.00000000 +F 1 + 1 6.326622 1.00000000 +G 1 + 1 7.599484 1.00000000 +H 1 + 1 9.972769 1.00000000 +I 1 + 1 11.154097 1.00000000 +$END diff --git a/data/basis/aug-cc-pvdz_ecp_ncsu b/data/basis/aug-cc-pcvdz_ecp_ccecp similarity index 71% rename from data/basis/aug-cc-pvdz_ecp_ncsu rename to data/basis/aug-cc-pcvdz_ecp_ccecp index 9c1d4dfc..f09cfada 100644 --- a/data/basis/aug-cc-pvdz_ecp_ncsu +++ b/data/basis/aug-cc-pcvdz_ecp_ccecp @@ -1,519 +1,195 @@ -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 - 8 0.063055 0.11642410 +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.040680 1.00000000 + 1 0.910504 1.00000000 S 1 - 1 0.139013 1.00000000 + 1 0.538624 1.00000000 +S 1 + 1 0.051786 1.00000000 +S 1 + 1 0.019252 1.00000000 +S 1 + 1 0.009626 1.00000000 P 1 - 1 0.166430 1.00000000 + 1 0.479550 1.00000000 P 1 - 1 0.740212 1.00000000 + 1 0.234482 1.00000000 +P 1 + 1 0.027763 1.00000000 +P 1 + 1 0.012100 1.00000000 +P 1 + 1 0.006050 1.00000000 +D 1 + 1 1.034207 1.00000000 +D 1 + 1 0.013386 1.00000000 +D 1 + 1 0.006693 1.00000000 -SODIUM -S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 9 0.156900 0.00990100 - 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6 1.886877 0.45136400 - 7 0.932714 0.37759900 - 8 0.461056 0.09431900 - 9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.041150 1.00000000 -S 1 - 1 0.020575 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 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5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 1.270835 -0.05255300 - 7 0.658610 0.00198900 - 8 0.341324 0.13005200 - 9 0.176891 0.28008900 - 10 0.091674 0.37433900 - 11 0.047510 0.27285700 - 12 0.024622 0.08514500 -P 1 - 1 0.053015 1.00000000 -P 1 - 1 0.014456 1.00000000 -D 1 - 1 0.189387 1.00000000 -D 1 - 1 0.053602 1.00000000 - -SILICON -S 12 - 1 96.651837 -0.00044000 - 2 48.652547 0.01867100 - 3 24.490692 -0.15435300 - 4 12.328111 -0.05773800 - 5 6.205717 0.16808700 - 6 3.123831 0.45342800 - 7 1.572472 0.41767500 - 8 0.791550 0.11190100 - 9 0.398450 0.00333700 - 10 0.200572 0.00099500 - 11 0.100964 -0.00003800 - 12 0.050823 0.00006900 -S 12 - 1 96.651837 -0.00000400 - 2 48.652547 -0.00442100 - 3 24.490692 0.04336200 - 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2 25.406431 -0.02300600 - 3 13.404555 -0.04239800 - 4 7.072308 -0.06747700 - 5 3.731384 -0.08295200 - 6 1.968696 -0.06602600 - 7 1.038693 0.03446800 - 8 0.548020 0.20901800 - 9 0.289138 0.34717900 - 10 0.152550 0.34480600 - 11 0.080486 0.18173100 - 12 0.042465 0.03664900 -P 1 - 1 0.110006 1.00000000 -P 1 - 1 0.032651 1.00000000 -D 1 - 1 0.373518 1.00000000 -D 1 - 1 0.111363 1.00000000 - -SULFUR -S 12 - 1 306.317903 0.00006400 - 2 146.602801 -0.00078500 - 3 70.163647 0.02247100 - 4 33.580104 -0.16987100 - 5 16.071334 -0.06189700 - 6 7.691691 0.24003900 - 7 3.681219 0.55164900 - 8 1.761820 0.33438600 - 9 0.843202 0.03132300 - 10 0.403554 0.00443600 - 11 0.193140 -0.00101500 - 12 0.092436 0.00050700 -S 12 - 1 306.317903 0.00002100 - 2 146.602801 -0.00000400 - 3 70.163647 -0.00611900 - 4 33.580104 0.05447100 - 5 16.071334 0.01934400 - 6 7.691691 -0.08383900 - 7 3.681219 -0.26532200 - 8 1.761820 -0.29306500 - 9 0.843202 0.11373000 - 10 0.403554 0.52928200 - 11 0.193140 0.46625400 - 12 0.092436 0.12580000 -S 1 - 1 0.138193 1.00000000 -S 1 - 1 0.091639 1.00000000 -P 12 - 1 55.148271 0.01344700 - 2 29.056588 0.10167000 - 3 15.309371 0.18519200 - 4 8.066220 0.27583600 - 5 4.249940 0.31707300 - 6 2.239213 0.21706600 - 7 1.179799 0.06576500 - 8 0.621614 0.00651700 - 9 0.327517 0.00111100 - 10 0.172562 0.00022200 - 11 0.090920 0.00018100 - 12 0.047904 0.00000800 -P 12 - 1 55.148271 0.00354200 - 2 29.056588 0.02579700 - 3 15.309371 0.04726000 - 4 8.066220 0.07559400 - 5 4.249940 0.09198000 - 6 2.239213 0.06206700 - 7 1.179799 -0.07125300 - 8 0.621614 -0.25020600 - 9 0.327517 -0.34929500 - 10 0.172562 -0.31270000 - 11 0.090920 -0.15589800 - 12 0.047904 -0.03041800 -P 1 - 1 0.132347 1.00000000 -P 1 - 1 0.043576 1.00000000 -D 1 - 1 0.480399 1.00000000 -D 1 - 1 0.145431 1.00000000 - -CHLORINE -S 10 - 1 15.583847 0.002501 - 2 8.858485 -0.010046 - 3 5.035519 0.085810 - 4 2.862391 -0.290136 - 5 1.627098 -0.140314 - 6 0.924908 0.146839 - 7 0.525755 0.392484 - 8 0.298860 0.425061 - 9 0.169884 0.227195 - 10 0.096569 0.059828 -S 1 - 1 0.648040 1.000000 -S 1 - 1 0.151979 1.000000 -P 10 - 1 7.682894 -0.004609 - 2 4.507558 -0.001798 - 3 2.644587 -0.068614 - 4 1.551581 0.062352 - 5 0.910313 0.166337 - 6 0.534081 0.282292 - 7 0.313346 0.275967 - 8 0.183840 0.241328 - 9 0.107859 0.110223 - 10 0.063281 0.040289 -P 1 - 1 0.633351 1.000000 -P 1 - 1 0.405005 1.000000 -D 1 - 1 0.633222 1.000000 -D 1 - 1 0.211734 1.000000 - -ARGON -S 12 - 1 400.805381 0.00009200 - 2 194.251428 -0.00125400 - 3 94.144487 0.02887900 - 4 45.627384 -0.17710600 - 5 22.113437 -0.07716500 - 6 10.717338 0.21018700 - 7 5.194187 0.55436900 - 8 2.517377 0.35907000 - 9 1.220054 0.04076900 - 10 0.591302 0.00508700 - 11 0.286576 -0.00064400 - 12 0.138890 0.00053300 -S 12 - 1 400.805381 0.00001900 - 2 194.251428 0.00011400 - 3 94.144487 -0.00869300 - 4 45.627384 0.06117500 - 5 22.113437 0.02679200 - 6 10.717338 -0.07778000 - 7 5.194187 -0.29074700 - 8 2.517377 -0.32003600 - 9 1.220054 0.12393300 - 10 0.591302 0.53916300 - 11 0.286576 0.45626000 - 12 0.138890 0.13189200 -S 1 - 1 0.200844 1.00000000 -S 1 - 1 0.100422 1.00000000 -P 12 - 1 71.845693 0.01423900 - 2 38.318786 0.10317800 - 3 20.437263 0.18518400 - 4 10.900182 0.27635700 - 5 5.813595 0.31813000 - 6 3.100671 0.21149400 - 7 1.653738 0.06192600 - 8 0.882019 0.00582100 - 9 0.470423 0.00083800 - 10 0.250899 -0.00004700 - 11 0.133817 0.00007700 - 12 0.071371 -0.00001800 -P 12 - 1 71.845693 0.00414500 - 2 38.318786 0.02880000 - 3 20.437263 0.05191600 - 4 10.900182 0.08435600 - 5 5.813595 0.10330300 - 6 3.100671 0.05976300 - 7 1.653738 -0.09852400 - 8 0.882019 -0.27287100 - 9 0.470423 -0.34211200 - 10 0.250899 -0.28931700 - 11 0.133817 -0.14332900 - 12 0.071371 -0.03249500 -P 1 - 1 0.205249 1.00000000 -P 1 - 1 0.102624 1.00000000 -D 1 - 1 0.745011 1.00000000 -D 1 - 1 0.372505 1.00000000 +CALCIUM +S 13 + 1 38.909972 0.00094450 + 2 20.573489 -0.01770900 + 3 10.878148 0.14349340 + 4 5.751777 -0.28035140 + 5 3.041228 -0.28847700 + 6 1.608037 0.17248640 + 7 0.850243 0.55290080 + 8 0.449563 0.46769880 + 9 0.237704 0.09929150 + 10 0.125685 0.00665130 + 11 0.066456 -0.00192570 + 12 0.035138 0.00096120 + 13 0.018579 -0.00024390 +S 13 + 1 38.909972 -0.00018310 + 2 20.573489 0.00425520 + 3 10.878148 -0.03727720 + 4 5.751777 0.07704740 + 5 3.041228 0.07822310 + 6 1.608037 -0.05175260 + 7 0.850243 -0.17462310 + 8 0.449563 -0.25326320 + 9 0.237704 -0.16061050 + 10 0.125685 0.12654760 + 11 0.066456 0.46487670 + 12 0.035138 0.47840060 + 13 0.018579 0.15642960 +P 12 + 1 31.519451 -0.00013110 + 2 15.831494 0.00581110 + 3 7.951795 -0.04461000 + 4 3.994003 -0.04239180 + 5 2.006096 0.18028850 + 6 1.007616 0.40747440 + 7 0.506102 0.38646720 + 8 0.254203 0.15452190 + 9 0.127681 0.01706770 + 10 0.064131 0.00315970 + 11 0.032211 -0.00022470 + 12 0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 1.383790 1.00000000 +S 1 + 1 0.701508 1.00000000 +S 1 + 1 0.066369 1.00000000 +S 1 + 1 0.026432 1.00000000 +S 1 + 1 0.006700 1.00000000 +P 1 + 1 0.563426 1.00000000 +P 1 + 1 0.261483 1.00000000 +P 1 + 1 0.076223 1.00000000 +P 1 + 1 0.027633 1.00000000 +P 1 + 1 0.005400 1.00000000 +D 1 + 1 1.493098 1.00000000 +D 1 + 1 0.050522 1.00000000 +D 1 + 1 0.008800 1.00000000 SCANDIUM S 13 @@ -640,6 +316,20 @@ F 1 1 0.083742 1.00000000 F 1 1 0.280673 1.00000000 +S 1 + 1 0.531583 1.00000000 +S 1 + 1 2.006315 1.00000000 +P 1 + 1 0.608728 1.00000000 +P 1 + 1 2.759507 1.00000000 +D 1 + 1 1.412796 1.00000000 +D 1 + 1 4.010741 1.00000000 +F 1 + 1 1.670187 1.00000000 TITANIUM S 13 @@ -766,6 +456,20 @@ F 1 1 0.146931 1.00000000 F 1 1 0.499717 1.00000000 +S 1 + 1 0.591537 1.00000000 +S 1 + 1 2.205011 1.00000000 +P 1 + 1 0.675360 1.00000000 +P 1 + 1 3.138882 1.00000000 +D 1 + 1 1.759833 1.00000000 +D 1 + 1 5.086016 1.00000000 +F 1 + 1 2.117563 1.00000000 VANADIUM S 13 @@ -892,6 +596,20 @@ F 1 1 0.308388 1.00000000 F 1 1 1.138450 1.00000000 +S 1 + 1 0.736615 1.00000000 +S 1 + 1 2.619861 1.00000000 +P 1 + 1 0.973954 1.00000000 +P 1 + 1 4.004062 1.00000000 +D 1 + 1 0.749306 1.00000000 +D 1 + 1 1.799378 1.00000000 +F 1 + 1 3.352552 1.00000000 CHROMIUM S 13 @@ -1018,6 +736,20 @@ F 1 1 0.311720 1.00000000 F 1 1 1.112997 1.00000000 +S 1 + 1 0.734112 1.00000000 +S 1 + 1 2.811823 1.00000000 +P 1 + 1 0.851456 1.00000000 +P 1 + 1 3.937167 1.00000000 +D 1 + 1 0.845872 1.00000000 +D 1 + 1 2.147155 1.00000000 +F 1 + 1 3.530639 1.00000000 MANGANESE S 13 @@ -1144,6 +876,20 @@ F 1 1 0.373591 1.00000000 F 1 1 1.357898 1.00000000 +S 1 + 1 0.832852 1.00000000 +S 1 + 1 3.133156 1.00000000 +P 1 + 1 1.020743 1.00000000 +P 1 + 1 4.582593 1.00000000 +D 1 + 1 0.985022 1.00000000 +D 1 + 1 2.435684 1.00000000 +F 1 + 1 4.198704 1.00000000 IRON S 13 @@ -1270,6 +1016,20 @@ F 1 1 0.463696 1.00000000 F 1 1 1.696126 1.00000000 +S 1 + 1 0.909741 1.00000000 +S 1 + 1 3.519995 1.00000000 +P 1 + 1 1.151345 1.00000000 +P 1 + 1 5.187368 1.00000000 +D 1 + 1 1.172100 1.00000000 +D 1 + 1 2.828034 1.00000000 +F 1 + 1 5.078925 1.00000000 COBALT S 13 @@ -1396,6 +1156,20 @@ F 1 1 0.557444 1.00000000 F 1 1 2.012568 1.00000000 +S 1 + 1 1.010269 1.00000000 +S 1 + 1 3.893671 1.00000000 +P 1 + 1 1.270490 1.00000000 +P 1 + 1 5.677091 1.00000000 +D 1 + 1 1.291245 1.00000000 +D 1 + 1 3.118104 1.00000000 +F 1 + 1 5.891548 1.00000000 NICKEL S 13 @@ -1522,7 +1296,21 @@ F 1 1 0.650562 1.00000000 F 1 1 2.317543 1.00000000 - +S 1 + 1 1.099912 1.00000000 +S 1 + 1 4.266474 1.00000000 +P 1 + 1 1.398024 1.00000000 +P 1 + 1 6.294441 1.00000000 +D 1 + 1 1.406397 1.00000000 +D 1 + 1 3.410393 1.00000000 +F 1 + 1 6.722827 1.00000000 + COPPER S 13 1 104.471138 0.00074100 @@ -1648,6 +1436,20 @@ F 1 1 0.771675 1.00000000 F 1 1 2.739578 1.00000000 +S 1 + 1 1.218913 1.00000000 +S 1 + 1 4.750059 1.00000000 +P 1 + 1 1.551117 1.00000000 +P 1 + 1 6.973554 1.00000000 +D 1 + 1 1.873424 1.00000000 +D 1 + 1 4.248371 1.00000000 +F 1 + 1 6.750816 1.00000000 ZINC S 13 @@ -1774,4 +1576,19 @@ F 1 1 0.893402 1.00000000 F 1 1 3.171936 1.00000000 +S 1 + 1 1.375940 1.00000000 +S 1 + 1 5.098898 1.00000000 +P 1 + 1 1.706665 1.00000000 +P 1 + 1 7.892989 1.00000000 +D 1 + 1 2.029918 1.00000000 +D 1 + 1 4.655140 1.00000000 +F 1 + 1 8.867564 1.00000000 +$END diff --git a/data/basis/aug-cc-pvqz_ecp_ncsu b/data/basis/aug-cc-pcvqz_ecp_ccecp similarity index 77% rename from data/basis/aug-cc-pvqz_ecp_ncsu rename to data/basis/aug-cc-pcvqz_ecp_ccecp index f55577aa..bb93be12 100644 --- a/data/basis/aug-cc-pvqz_ecp_ncsu +++ b/data/basis/aug-cc-pcvqz_ecp_ccecp @@ -1,713 +1,275 @@ -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 - 8 0.063055 0.11642410 +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.028726 1.00000000 + 1 4.191649 1.00000000 S 1 - 1 0.081856 1.00000000 + 1 2.136485 1.00000000 S 1 - 1 0.233254 1.00000000 + 1 1.088967 1.00000000 S 1 - 1 0.664673 1.00000000 + 1 0.555047 1.00000000 +S 1 + 1 0.150724 1.00000000 +S 1 + 1 0.069050 1.00000000 +S 1 + 1 0.031633 1.00000000 +S 1 + 1 0.014492 1.00000000 +S 1 + 1 0.007246 1.00000000 P 1 - 1 0.095522 1.00000000 + 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1.00000000 +D 1 + 1 2.503695 1.00000000 +F 1 + 1 3.304687 1.00000000 +G 1 + 1 3.520886 1.00000000 +H 1 + 1 2.900797 1.00000000 VANADIUM S 13 @@ -1368,6 +966,24 @@ H 1 1 0.913918 1.00000000 H 1 1 2.514905 1.00000000 +S 1 + 1 0.820525 1.00000000 +S 1 + 1 1.521457 1.00000000 +P 1 + 1 2.371806 1.00000000 +P 1 + 1 5.892088 1.00000000 +D 1 + 1 2.679882 1.00000000 +D 1 + 1 3.248775 1.00000000 +F 1 + 1 2.371670 1.00000000 +G 1 + 1 3.899112 1.00000000 +H 1 + 1 4.872470 1.00000000 CHROMIUM S 13 @@ -1588,6 +1204,24 @@ H 1 1 0.590356 1.00000000 H 1 1 1.706513 1.00000000 +S 1 + 1 1.569123 1.00000000 +S 1 + 1 2.404948 1.00000000 +P 1 + 1 1.704263 1.00000000 +P 1 + 1 5.834098 1.00000000 +D 1 + 1 2.459131 1.00000000 +D 1 + 1 3.320540 1.00000000 +F 1 + 1 2.544401 1.00000000 +G 1 + 1 5.007964 1.00000000 +H 1 + 1 4.457403 1.00000000 MANGANESE S 13 @@ -1808,7 +1442,26 @@ H 1 1 0.740197 1.00000000 H 1 1 2.093484 1.00000000 +S 1 + 1 1.916448 1.00000000 +S 1 + 1 2.807571 1.00000000 +P 1 + 1 2.153887 1.00000000 +P 1 + 1 7.123182 1.00000000 +D 1 + 1 3.346946 1.00000000 +D 1 + 1 3.910783 1.00000000 +F 1 + 1 2.949498 1.00000000 +G 1 + 1 5.760733 1.00000000 +H 1 + 1 5.267512 1.00000000 +IRON S 13 1 84.322332 0.00078500 2 44.203528 -0.01278100 @@ -2027,6 +1680,24 @@ H 1 1 0.886940 1.00000000 H 1 1 2.480792 1.00000000 +S 1 + 1 1.937918 1.00000000 +S 1 + 1 3.396351 1.00000000 +P 1 + 1 2.405611 1.00000000 +P 1 + 1 7.650382 1.00000000 +D 1 + 1 3.700729 1.00000000 +D 1 + 1 4.277366 1.00000000 +F 1 + 1 3.362783 1.00000000 +G 1 + 1 6.451713 1.00000000 +H 1 + 1 6.074060 1.00000000 COBALT S 13 @@ -2247,6 +1918,24 @@ H 1 1 1.061794 1.00000000 H 1 1 2.901601 1.00000000 +S 1 + 1 2.586299 1.00000000 +S 1 + 1 3.168493 1.00000000 +P 1 + 1 2.724786 1.00000000 +P 1 + 1 8.491665 1.00000000 +D 1 + 1 4.048276 1.00000000 +D 1 + 1 4.726625 1.00000000 +F 1 + 1 3.823826 1.00000000 +G 1 + 1 6.901363 1.00000000 +H 1 + 1 6.891833 1.00000000 NICKEL S 13 @@ -2467,6 +2156,24 @@ H 1 1 1.243132 1.00000000 H 1 1 3.361535 1.00000000 +S 1 + 1 2.749235 1.00000000 +S 1 + 1 3.424032 1.00000000 +P 1 + 1 2.987946 1.00000000 +P 1 + 1 9.332016 1.00000000 +D 1 + 1 4.388587 1.00000000 +D 1 + 1 5.303761 1.00000000 +F 1 + 1 4.238774 1.00000000 +G 1 + 1 7.523045 1.00000000 +H 1 + 1 7.787971 1.00000000 COPPER S 13 @@ -2687,6 +2394,24 @@ H 1 1 1.443462 1.00000000 H 1 1 3.867803 1.00000000 +S 1 + 1 3.034502 1.00000000 +S 1 + 1 3.688859 1.00000000 +P 1 + 1 3.294315 1.00000000 +P 1 + 1 10.527718 1.00000000 +D 1 + 1 4.610790 1.00000000 +D 1 + 1 6.028078 1.00000000 +F 1 + 1 4.705392 1.00000000 +G 1 + 1 7.396044 1.00000000 +H 1 + 1 8.650303 1.00000000 ZINC S 13 @@ -2907,4 +2632,23 @@ H 1 1 1.655939 1.00000000 H 1 1 4.405055 1.00000000 +S 1 + 1 3.627705 1.00000000 +S 1 + 1 4.596407 1.00000000 +P 1 + 1 3.439684 1.00000000 +P 1 + 1 10.763329 1.00000000 +D 1 + 1 5.872018 1.00000000 +D 1 + 1 6.223852 1.00000000 +F 1 + 1 5.193386 1.00000000 +G 1 + 1 7.952907 1.00000000 +H 1 + 1 9.808424 1.00000000 +$END diff --git a/data/basis/aug-cc-pvtz_ecp_ncsu b/data/basis/aug-cc-pcvtz_ecp_ccecp similarity index 74% rename from data/basis/aug-cc-pvtz_ecp_ncsu rename to data/basis/aug-cc-pcvtz_ecp_ccecp index 0d1bfa10..a03b35dd 100644 --- a/data/basis/aug-cc-pvtz_ecp_ncsu +++ b/data/basis/aug-cc-pcvtz_ecp_ccecp @@ -1,607 +1,231 @@ -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 - 8 0.063055 0.11642410 +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.029292 1.00000000 + 1 1.308177 1.00000000 S 1 - 1 0.091791 1.00000000 + 1 0.824788 1.00000000 S 1 - 1 0.287637 1.00000000 + 1 0.520018 1.00000000 +S 1 + 1 0.065911 1.00000000 +S 1 + 1 0.031297 1.00000000 +S 1 + 1 0.014861 1.00000000 +S 1 + 1 0.007430 1.00000000 P 1 - 1 0.106105 1.00000000 + 1 1.784995 1.00000000 P 1 - 1 0.393954 1.00000000 + 1 0.787254 1.00000000 P 1 - 1 1.462694 1.00000000 + 1 0.347210 1.00000000 +P 1 + 1 0.065260 1.00000000 +P 1 + 1 0.028736 1.00000000 +P 1 + 1 0.012653 1.00000000 +P 1 + 1 0.006326 1.00000000 D 1 - 1 0.295883 1.00000000 + 1 1.794937 1.00000000 D 1 - 1 1.065841 1.00000000 + 1 0.589584 1.00000000 +D 1 + 1 0.067129 1.00000000 +D 1 + 1 0.011669 1.00000000 +D 1 + 1 0.005835 1.00000000 +F 1 + 1 1.176422 1.00000000 +F 1 + 1 0.070437 1.00000000 +F 1 + 1 0.035218 1.00000000 -SODIUM -S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 9 0.156900 0.00990100 - 10 0.076262 0.35541800 - 11 0.037068 0.56145100 - 12 0.018017 0.19899800 -S 1 - 1 0.521238 1.00000000 -S 1 - 1 0.067262 1.00000000 -S 1 - 1 0.033631 1.00000000 -P 12 - 1 77.769943 0.00005400 - 2 42.060816 -0.00001600 - 3 22.748020 0.01257100 - 4 12.302957 0.07960100 - 5 6.653887 0.14044200 - 6 3.598664 0.21214100 - 7 1.946289 0.26179900 - 8 1.052624 0.25582000 - 9 0.569297 0.18035900 - 10 0.307897 0.07216500 - 11 0.166522 0.01066300 - 12 0.090061 0.00153800 -P 12 - 1 77.769943 -0.00065600 - 2 42.060816 0.00313700 - 3 22.748020 -0.01100400 - 4 12.302957 0.00937600 - 5 6.653887 -0.06647900 - 6 3.598664 0.05895900 - 7 1.946289 -0.22105000 - 8 1.052624 0.30349100 - 9 0.569297 -0.67170500 - 10 0.307897 1.06436000 - 11 0.166522 -1.53048900 - 12 0.090061 1.84316700 -P 1 - 1 0.083396 1.00000000 -P 1 - 1 0.036236 1.00000000 -P 1 - 1 0.018118 1.00000000 -D 1 - 1 0.669522 1.00000000 -D 1 - 1 0.089604 1.00000000 -D 1 - 1 0.044802 1.00000000 -F 1 - 1 0.134692 1.00000000 -F 1 - 1 0.067346 1.00000000 - -MAGNESIUM -S 12 - 1 63.931893 -0.00079400 - 2 31.602596 0.00747900 - 3 15.621687 -0.13624600 - 4 7.722059 -0.03203300 - 5 3.817142 0.21682300 - 6 1.886877 0.45136400 - 7 0.932714 0.37759900 - 8 0.461056 0.09431900 - 9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.244655 1.00000000 -S 1 - 1 0.038921 1.00000000 -S 1 - 1 0.019460 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 8 0.320851 0.04917800 - 9 0.169250 0.18690900 - 10 0.089280 0.37939600 - 11 0.047095 0.33543100 - 12 0.024843 0.18405800 -P 1 - 1 0.183646 1.00000000 -P 1 - 1 0.085242 1.00000000 -P 1 - 1 0.042621 1.00000000 -D 1 - 1 0.301585 1.00000000 -D 1 - 1 0.124814 1.00000000 -D 1 - 1 0.062407 1.00000000 -F 1 - 1 0.243874 1.00000000 -F 1 - 1 0.121937 1.00000000 - -ALUMINUM -S 12 - 1 78.990577 -0.00048100 - 2 39.484884 0.01309500 - 3 19.737241 -0.14615300 - 4 9.866021 -0.04520600 - 5 4.931711 0.19070800 - 6 2.465206 0.45320700 - 7 1.232278 0.39882400 - 8 0.615977 0.10364800 - 9 0.307907 0.00224700 - 10 0.153913 0.00079000 - 11 0.076936 -0.00014000 - 12 0.038458 0.00006400 -S 12 - 1 78.990577 0.00002400 - 2 39.484884 -0.00262700 - 3 19.737241 0.03694800 - 4 9.866021 0.01070500 - 5 4.931711 -0.05334200 - 6 2.465206 -0.14418800 - 7 1.232278 -0.21396900 - 8 0.615977 -0.12558500 - 9 0.307907 0.19397000 - 10 0.153913 0.48467400 - 11 0.076936 0.41941400 - 12 0.038458 0.11043000 -S 1 - 1 0.385867 1.00000000 -S 1 - 1 0.062744 1.00000000 -S 1 - 1 0.029245 1.00000000 -P 12 - 1 33.993368 0.01190800 - 2 17.617051 0.09748500 - 3 9.130030 0.18047400 - 4 4.731635 0.26552200 - 5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 1.270835 -0.05255300 - 7 0.658610 0.00198900 - 8 0.341324 0.13005200 - 9 0.176891 0.28008900 - 10 0.091674 0.37433900 - 11 0.047510 0.27285700 - 12 0.024622 0.08514500 -P 1 - 1 0.286002 1.00000000 -P 1 - 1 0.043756 1.00000000 -P 1 - 1 0.012790 1.00000000 -D 1 - 1 0.327838 1.00000000 -D 1 - 1 0.109206 1.00000000 -D 1 - 1 0.035729 1.00000000 -F 1 - 1 0.254342 1.00000000 -F 1 - 1 0.088873 1.00000000 - -SILICON -S 12 - 1 96.651837 -0.00044000 - 2 48.652547 0.01867100 - 3 24.490692 -0.15435300 - 4 12.328111 -0.05773800 - 5 6.205717 0.16808700 - 6 3.123831 0.45342800 - 7 1.572472 0.41767500 - 8 0.791550 0.11190100 - 9 0.398450 0.00333700 - 10 0.200572 0.00099500 - 11 0.100964 -0.00003800 - 12 0.050823 0.00006900 -S 12 - 1 96.651837 -0.00000400 - 2 48.652547 -0.00442100 - 3 24.490692 0.04336200 - 4 12.328111 0.01585300 - 5 6.205717 -0.05170600 - 6 3.123831 -0.16289500 - 7 1.572472 -0.25021800 - 8 0.791550 -0.12421600 - 9 0.398450 0.24632500 - 10 0.200572 0.50589900 - 11 0.100964 0.38631400 - 12 0.050823 0.08770100 -S 1 - 1 0.547336 1.00000000 -S 1 - 1 0.088480 1.00000000 -S 1 - 1 0.048885 1.00000000 -P 12 - 1 40.315996 0.01293800 - 2 21.171265 0.09812900 - 3 11.117733 0.17932400 - 4 5.838290 0.26388600 - 5 3.065879 0.30927200 - 6 1.609995 0.23274800 - 7 0.845462 0.08590000 - 8 0.443980 0.01026000 - 9 0.233149 0.00156000 - 10 0.122434 -0.00000300 - 11 0.064294 0.00023200 - 12 0.033763 -0.00002300 -P 12 - 1 40.315996 0.00283300 - 2 21.171265 0.02086900 - 3 11.117733 0.03823600 - 4 5.838290 0.05967900 - 5 3.065879 0.07277600 - 6 1.609995 0.06112900 - 7 0.845462 -0.01677600 - 8 0.443980 -0.17225900 - 9 0.233149 -0.32119600 - 10 0.122434 -0.36282800 - 11 0.064294 -0.22078900 - 12 0.033763 -0.05515200 -P 1 - 1 0.443733 1.00000000 -P 1 - 1 0.067145 1.00000000 -P 1 - 1 0.022901 1.00000000 -D 1 - 1 0.473506 1.00000000 -D 1 - 1 0.157898 1.00000000 -D 1 - 1 0.055512 1.00000000 -F 1 - 1 0.345983 1.00000000 -F 1 - 1 0.128806 1.00000000 - -PHOSPHORUS -S 12 - 1 269.443884 0.00005500 - 2 127.601401 -0.00062400 - 3 60.428603 0.01940000 - 4 28.617367 -0.16550900 - 5 13.552418 -0.05426500 - 6 6.418062 0.25444000 - 7 3.039422 0.54966100 - 8 1.439389 0.32228500 - 9 0.681656 0.02663200 - 10 0.322814 0.00420300 - 11 0.152876 -0.00123300 - 12 0.072398 0.00049700 -S 12 - 1 269.443884 0.00001800 - 2 127.601401 -0.00002600 - 3 60.428603 -0.00493300 - 4 28.617367 0.05012000 - 5 13.552418 0.01580100 - 6 6.418062 -0.08446300 - 7 3.039422 -0.24674200 - 8 1.439389 -0.27632600 - 9 0.681656 0.10027400 - 10 0.322814 0.51720100 - 11 0.152876 0.47975800 - 12 0.072398 0.12409900 -S 1 - 1 0.725938 1.00000000 -S 1 - 1 0.115599 1.00000000 -S 1 - 1 0.067680 1.00000000 -P 12 - 1 48.154282 0.01288400 - 2 25.406431 0.09709500 - 3 13.404555 0.17821500 - 4 7.072308 0.26596400 - 5 3.731384 0.31293300 - 6 1.968696 0.23068600 - 7 1.038693 0.08048900 - 8 0.548020 0.00908500 - 9 0.289138 0.00124800 - 10 0.152550 -0.00006600 - 11 0.080486 0.00012900 - 12 0.042465 -0.00002900 -P 12 - 1 48.154282 -0.00315200 - 2 25.406431 -0.02300600 - 3 13.404555 -0.04239800 - 4 7.072308 -0.06747700 - 5 3.731384 -0.08295200 - 6 1.968696 -0.06602600 - 7 1.038693 0.03446800 - 8 0.548020 0.20901800 - 9 0.289138 0.34717900 - 10 0.152550 0.34480600 - 11 0.080486 0.18173100 - 12 0.042465 0.03664900 -P 1 - 1 0.625438 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0.053549 1.00000000 +P 1 + 1 0.022081 1.00000000 +P 1 + 1 0.004900 1.00000000 +D 1 + 1 1.277696 1.00000000 +D 1 + 1 0.475378 1.00000000 +D 1 + 1 0.127163 1.00000000 +D 1 + 1 0.038262 1.00000000 +D 1 + 1 0.007100 1.00000000 +F 1 + 1 1.454974 1.00000000 +F 1 + 1 0.136800 1.00000000 +F 1 + 1 0.036400 1.00000000 SCANDIUM S 13 @@ -774,6 +398,22 @@ G 1 1 0.132455 1.00000000 G 1 1 0.413265 1.00000000 +S 1 + 1 0.693020 1.00000000 +S 1 + 1 2.017719 1.00000000 +P 1 + 1 0.772305 1.00000000 +P 1 + 1 3.139671 1.00000000 +D 1 + 1 0.858283 1.00000000 +D 1 + 1 1.676449 1.00000000 +F 1 + 1 2.198729 1.00000000 +G 1 + 1 2.006030 1.00000000 TITANIUM S 13 @@ -946,6 +586,22 @@ G 1 1 0.227422 1.00000000 G 1 1 0.707265 1.00000000 +S 1 + 1 0.790662 1.00000000 +S 1 + 1 2.191541 1.00000000 +P 1 + 1 0.902705 1.00000000 +P 1 + 1 3.650546 1.00000000 +D 1 + 1 2.318162 1.00000000 +D 1 + 1 5.672148 1.00000000 +F 1 + 1 3.186116 1.00000000 +G 1 + 1 2.521341 1.00000000 VANADIUM S 13 @@ -1118,6 +774,22 @@ G 1 1 0.616440 1.00000000 G 1 1 1.977796 1.00000000 +S 1 + 1 0.500174 1.00000000 +S 1 + 1 1.490795 1.00000000 +P 1 + 1 1.552979 1.00000000 +P 1 + 1 4.879132 1.00000000 +D 1 + 1 1.563648 1.00000000 +D 1 + 1 2.740176 1.00000000 +F 1 + 1 4.698117 1.00000000 +G 1 + 1 4.370840 1.00000000 CHROMIUM S 13 @@ -1290,6 +962,22 @@ G 1 1 0.436321 1.00000000 G 1 1 1.422099 1.00000000 +S 1 + 1 1.024744 1.00000000 +S 1 + 1 2.833892 1.00000000 +P 1 + 1 1.196915 1.00000000 +P 1 + 1 4.766939 1.00000000 +D 1 + 1 1.632674 1.00000000 +D 1 + 1 2.942314 1.00000000 +F 1 + 1 5.326814 1.00000000 +G 1 + 1 3.919920 1.00000000 MANGANESE S 13 @@ -1462,6 +1150,22 @@ G 1 1 0.541534 1.00000000 G 1 1 1.740920 1.00000000 +S 1 + 1 1.199951 1.00000000 +S 1 + 1 3.121964 1.00000000 +P 1 + 1 1.467265 1.00000000 +P 1 + 1 5.604722 1.00000000 +D 1 + 1 1.999257 1.00000000 +D 1 + 1 3.454746 1.00000000 +F 1 + 1 6.309190 1.00000000 +G 1 + 1 4.628708 1.00000000 IRON S 13 @@ -1634,6 +1338,22 @@ G 1 1 0.679723 1.00000000 G 1 1 2.137024 1.00000000 +S 1 + 1 1.360370 1.00000000 +S 1 + 1 3.337166 1.00000000 +P 1 + 1 1.604522 1.00000000 +P 1 + 1 6.253507 1.00000000 +D 1 + 1 2.185217 1.00000000 +D 1 + 1 3.894144 1.00000000 +F 1 + 1 7.308585 1.00000000 +G 1 + 1 5.501497 1.00000000 COBALT S 13 @@ -1806,6 +1526,22 @@ G 1 1 0.828324 1.00000000 G 1 1 2.525364 1.00000000 +S 1 + 1 1.447389 1.00000000 +S 1 + 1 3.880139 1.00000000 +P 1 + 1 1.784890 1.00000000 +P 1 + 1 6.847001 1.00000000 +D 1 + 1 2.363138 1.00000000 +D 1 + 1 4.221080 1.00000000 +F 1 + 1 8.206890 1.00000000 +G 1 + 1 6.296469 1.00000000 NICKEL S 13 @@ -1978,6 +1714,22 @@ G 1 1 0.981401 1.00000000 G 1 1 2.896680 1.00000000 +S 1 + 1 1.554348 1.00000000 +S 1 + 1 4.246101 1.00000000 +P 1 + 1 1.939264 1.00000000 +P 1 + 1 7.600387 1.00000000 +D 1 + 1 2.566254 1.00000000 +D 1 + 1 4.627077 1.00000000 +F 1 + 1 9.190898 1.00000000 +G 1 + 1 7.108284 1.00000000 COPPER S 13 @@ -2150,6 +1902,22 @@ G 1 1 1.168290 1.00000000 G 1 1 3.445758 1.00000000 +S 1 + 1 1.753253 1.00000000 +S 1 + 1 4.527313 1.00000000 +P 1 + 1 2.153325 1.00000000 +P 1 + 1 8.444453 1.00000000 +D 1 + 1 2.849045 1.00000000 +D 1 + 1 5.133828 1.00000000 +F 1 + 1 10.218472 1.00000000 +G 1 + 1 8.017573 1.00000000 ZINC S 13 @@ -2322,4 +2090,21 @@ G 1 1 1.418972 1.00000000 G 1 1 4.099533 1.00000000 +S 1 + 1 2.070009 1.00000000 +S 1 + 1 4.949808 1.00000000 +P 1 + 1 2.419925 1.00000000 +P 1 + 1 9.481024 1.00000000 +D 1 + 1 3.443296 1.00000000 +D 1 + 1 6.122191 1.00000000 +F 1 + 1 11.180611 1.00000000 +G 1 + 1 9.295253 1.00000000 +$END diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp new file mode 100644 index 00000000..15aa4d72 --- /dev/null +++ b/data/basis/aug-cc-pv5z_ecp_ccecp @@ -0,0 +1,4459 @@ +! 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S 13 +S 13 1 66.882574 0.00055300 2 33.776681 -0.00511500 3 18.185884 0.00416100 @@ -1013,9 +458,27 @@ G 1 1 0.652356 1.00000000 H 1 1 3.057835 1.00000000 - +S 1 + 1 2.944740 1.00000000 +S 1 + 1 3.520437 1.00000000 +P 1 + 1 1.079934 1.00000000 +P 1 + 1 3.608023 1.00000000 +D 1 + 1 1.246811 1.00000000 +D 1 + 1 2.093727 1.00000000 +F 1 + 1 3.174444 1.00000000 +G 1 + 1 2.256684 1.00000000 +H 1 + 1 2.610600 1.00000000 + TITANIUM - S 13 +S 13 1 68.910511 0.00061600 2 33.720700 -0.00750100 3 18.159676 0.01221800 @@ -1221,9 +684,27 @@ G 1 1 1.597247 1.00000000 H 1 1 0.848174 1.00000000 - +S 1 + 1 1.523349 1.00000000 +S 1 + 1 1.707554 1.00000000 +P 1 + 1 1.270037 1.00000000 +P 1 + 1 4.415783 1.00000000 +D 1 + 1 1.527212 1.00000000 +D 1 + 1 2.503695 1.00000000 +F 1 + 1 3.304687 1.00000000 +G 1 + 1 3.520886 1.00000000 +H 1 + 1 2.900797 1.00000000 + VANADIUM - S 13 +S 13 1 68.577621 0.00080400 2 34.937147 -0.01159400 3 17.939491 0.09220900 @@ -1429,9 +910,27 @@ G 1 1 3.081804 1.00000000 H 1 1 2.514905 1.00000000 - 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S 13 +S 13 1 84.322332 0.00078500 2 44.203528 -0.01278100 3 23.288963 0.10463500 @@ -2053,9 +1588,27 @@ G 1 1 3.889759 1.00000000 H 1 1 2.480792 1.00000000 - +S 1 + 1 1.937918 1.00000000 +S 1 + 1 3.396351 1.00000000 +P 1 + 1 2.405611 1.00000000 +P 1 + 1 7.650382 1.00000000 +D 1 + 1 3.700729 1.00000000 +D 1 + 1 4.277366 1.00000000 +F 1 + 1 3.362783 1.00000000 +G 1 + 1 6.451713 1.00000000 +H 1 + 1 6.074060 1.00000000 + COBALT - S 13 +S 13 1 90.663831 0.00077400 2 46.961414 -0.01131600 3 24.110274 0.10120900 @@ -2261,9 +1814,27 @@ G 1 1 4.581075 1.00000000 H 1 1 2.901601 1.00000000 - +S 1 + 1 2.586299 1.00000000 +S 1 + 1 3.168493 1.00000000 +P 1 + 1 2.724786 1.00000000 +P 1 + 1 8.491665 1.00000000 +D 1 + 1 4.048276 1.00000000 +D 1 + 1 4.726625 1.00000000 +F 1 + 1 3.823826 1.00000000 +G 1 + 1 6.901363 1.00000000 +H 1 + 1 6.891833 1.00000000 + NICKEL - S 13 +S 13 1 97.161835 0.00070900 2 51.187866 -0.01239900 3 26.996725 0.10722000 @@ -2469,9 +2040,27 @@ G 1 1 5.290163 1.00000000 H 1 1 3.361535 1.00000000 - 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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 + 19.00000000 1 31.53811263 + 599.22413997 3 31.06925531 +-244.68915484 2 30.59035868 + -1.29349525 2 14.05141063 +2 + 370.71371824 2 29.35562242 + 66.27560813 2 12.77235919 +2 + 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 + +Ga GEN 28 3 +4 + 3.0 1 17.00473938158134 + 51.01421814474402 3 14.99961796477555 +-39.00062591247301 2 11.99279249750992 + 35.44659356093000 2 14.99282276192415 +2 + 21.78930966695012 2 1.85781132082231 +-2.86685089713932 2 0.91950586478827 +2 + 18.63985979160424 2 1.92030166263971 +-1.63369679761927 2 1.00895888918239 +2 + 2.03523714898590 2 0.62750876923831 +-0.08532375682035 2 0.32619029984635 + +Ge GEN 28 3 +4 +4.0 1 1.478962662442 +5.9158506497680 3 3.188905647765 +-12.033712959815 2 1.927438978253 +1.283543489065 2 1.545539235916 +2 +43.265429324814 2 2.894473589836 +-1.909339873965 2 1.550339816290 +2 +35.263014141211 2 2.986528872039 +0.963439928853 2 1.283381203893 +2 +2.339019442484 2 1.043001142249 +0.541380654081 2 0.554562729807 + +As GEN 28 3 +4 +5.0 1 1.28593131534589 +6.429656576729450 3 9.93487432688877 +-15.01243900647766 2 1.89568153750512 +2.89881363078702 2 1.72825641453405 +2 +75.65519437230579 2 3.47938697518409 +-3.31145348709338 2 1.63747973017064 +2 +67.96186740640852 2 3.22936389274538 +-3.09455795155570 2 1.66636575135787 +2 +24.30473448724631 2 2.06816256325470 +0.93945624468575 2 1.54699940726544 + +Se GEN 28 3 +4 +6.0 1 2.97705189898323 +17.862311393899380 3 7.01667360591764 +-20.00913150638712 2 3.96066255032528 +10.00573531473560 2 5.02826321004214 +2 +71.37928031464314 2 4.17536331935161 +0.42619859321245 2 2.14491059745542 +2 +50.94828961394475 2 4.28772186507645 +5.54288117697892 2 2.09538253707367 +2 +6.20469719059516 2 1.39403720595047 +0.53395702862692 2 1.69659923150419 + +Br GEN 28 3 +4 +7.00000000000000 1 3.665770450000000 +25.6603931500000 3 5.293022720000000 +13.0402619252684 2 3.176376149835153 +-21.908838668870 2 2.897543523376016 +2 +85.8843473075379 2 4.971806723636273 +4.62125463404037 2 2.042687217782981 +2 +55.3617154916148 2 4.711839367430644 +11.0314096124871 2 2.384292508891309 +2 +26.4104098578207 2 3.412863477885576 +5.46873883641966 2 1.530284946887900 + +Kr GEN 28 3 +4 +8.0 1 10.79423805030976 +86.353904402478080 3 13.32338941541937 +-11.11453291523170 2 9.292050205053670 +10.22951903851239 2 20.14895793077237 +2 +92.88955174083402 2 5.49072858263344 +12.92947788650997 2 3.86301190150576 +2 +43.09952401633328 2 4.03857692489950 +9.50975957670500 2 3.30678898758958 +2 +17.80494496367218 2 4.21348003421066 +4.58911494794530 2 1.54989721316990 + diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu deleted file mode 100644 index ab54ffa9..00000000 --- a/data/pseudo/ncsu +++ /dev/null @@ -1,263 +0,0 @@ -H GEN 0 1 -3 -1.00000000000000 1 21.24359508259891 -21.24359508259891 3 21.24359508259891 --10.85192405303825 2 21.77696655044365 -1 -0.00000000000000 2 1.000000000000000 - -B GEN 2 1 -3 - 3.00000 1 31.49298 - 94.47895 3 22.56509 --9.74800 2 8.64669 -1 - 20.74800 2 4.06246 - -C GEN 2 1 -3 - 4.00000 1 14.43502 -57.74008 3 8.39889 --25.81955 2 7.38188 -1 -52.13345 2 7.76079 - -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 - 34.77692 2 9.41609 - 15.20330 2 8.16694 - -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 -7.0 1 11.3954401213 -79.7680808491 3 10.49201883 --49.4990068225 2 10.2868054098 -1 -51.3934743997 2 11.3903478843 - -Na GEN 10 2 -3 - 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 - 14.000000 1 17.977612 - 251.686565 3 20.435964 - -135.538891 2 19.796579 -2 - 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 - 11.00000000 1 16.02394388 - 176.26338271 3 14.08647403 - -83.68149599 2 11.93985121 - 0.43282764 2 3.69440111 -2 - 153.96530175 2 11.49466541 - 14.93675657 2 5.01031394 -2 - 97.21725690 2 11.45126730 - 10.81704018 2 4.76798446 - -Ti GEN 10 2 -4 - 12.00000000 1 18.41366202 - 220.96394426 3 15.92292414 - -94.29025824 2 13.65000623 - 0.09791142 2 5.09555210 -2 - 173.94657235 2 12.70580613 - 18.83768333 2 6.11178551 -2 - 111.45672882 2 12.64091929 - 11.17702682 2 5.35437415 - -V GEN 10 2 -4 - 13.00000000 1 20.32168914 - 264.18195885 3 19.59698040 - -115.29293208 2 17.33147348 - -0.66288726 2 5.12320657 -2 - 195.56713891 2 15.12502150 - 22.88642834 2 6.29898914 -2 - 126.42119500 2 15.93855113 - 16.03597127 2 5.74006266 - -Cr GEN 10 2 -4 - 14.00000000 1 18.28091074 - 255.93275041 3 17.09800655 - -132.01826317 2 16.72267276 - -0.77388761 2 5.02865105 -2 - 219.48146209 2 16.90078760 - 28.07933176 2 7.33662150 -2 - 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 - 19.00000000 1 31.53811263 - 599.22413997 3 31.06925531 --244.68915484 2 30.59035868 - -1.29349525 2 14.05141063 -2 - 370.71371824 2 29.35562242 - 66.27560813 2 12.77235919 -2 - 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 - diff --git a/ocaml/Generic_input_of_rst.ml b/ocaml/Generic_input_of_rst.ml index ec7de8c9..fec7c0da 100644 --- a/ocaml/Generic_input_of_rst.ml +++ b/ocaml/Generic_input_of_rst.ml @@ -1,6 +1,7 @@ open Sexplib open Sexplib.Std open Qptypes +open Qputils let fail_msg str (ex,range) = @@ -25,7 +26,7 @@ let fail_msg str (ex,range) = in let str = String_ext.tr str ~target:'(' ~replacement:' ' |> String_ext.split ~on:')' - |> List.map String_ext.strip + |> list_map String_ext.strip |> List.filter (fun x -> match String_ext.substr_index ~pos:0 ~pattern:"##" x with | None -> false @@ -48,7 +49,7 @@ let of_rst t_of_sexp s = Rst_string.to_string s |> String_ext.split ~on:'\n' |> List.filter (fun line -> String.contains line '=') - |> List.map (fun line -> + |> list_map (fun line -> "("^( String_ext.tr ~target:'=' ~replacement:' ' line )^")" ) diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml index b0a66b75..a73d641c 100644 --- a/ocaml/Input_ao_basis.ml +++ b/ocaml/Input_ao_basis.ml @@ -13,6 +13,8 @@ module Ao_basis : sig ao_coef : AO_coef.t array; ao_expo : AO_expo.t array; ao_cartesian : bool; + ao_normalized : bool; + primitives_normalized : bool; } [@@deriving sexp] ;; val read : unit -> t option @@ -34,6 +36,8 @@ end = struct ao_coef : AO_coef.t array; ao_expo : AO_expo.t array; ao_cartesian : bool; + ao_normalized : bool; + primitives_normalized : bool; } [@@deriving sexp] ;; @@ -107,6 +111,24 @@ end = struct Ezfio.get_ao_basis_ao_cartesian () ;; + let read_ao_normalized () = + if not (Ezfio.has_ao_basis_ao_normalized()) then + get_default "ao_normalized" + |> bool_of_string + |> Ezfio.set_ao_basis_ao_normalized + ; + Ezfio.get_ao_basis_ao_normalized () + ;; + + let read_primitives_normalized () = + if not (Ezfio.has_ao_basis_primitives_normalized()) then + get_default "primitives_normalized" + |> bool_of_string + |> Ezfio.set_ao_basis_primitives_normalized + ; + Ezfio.get_ao_basis_primitives_normalized () + ;; + let to_long_basis b = let ao_num = AO_number.to_int b.ao_num in let gto_array = Array.init (AO_number.to_int b.ao_num) @@ -169,6 +191,8 @@ end = struct ao_coef ; ao_expo ; ao_cartesian ; + ao_normalized ; + primitives_normalized ; } = b in write_md5 b ; @@ -178,14 +202,14 @@ end = struct in let ao_prim_num = Array.to_list ao_prim_num - |> List.map AO_prim_number.to_int + |> list_map AO_prim_number.to_int in Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; let ao_nucl = Array.to_list ao_nucl - |> List.map Nucl_number.to_int + |> list_map Nucl_number.to_int in Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; @@ -193,25 +217,27 @@ end = struct let ao_power = let l = Array.to_list ao_power in List.concat [ - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ; - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ; - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ] + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ; + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ; + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ] in Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; Ezfio.set_ao_basis_ao_cartesian(ao_cartesian); + Ezfio.set_ao_basis_ao_normalized(ao_normalized); + Ezfio.set_ao_basis_primitives_normalized(primitives_normalized); let ao_coef = Array.to_list ao_coef - |> List.map AO_coef.to_float + |> list_map AO_coef.to_float in Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; let ao_expo = Array.to_list ao_expo - |> List.map AO_expo.to_float + |> list_map AO_expo.to_float in Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; @@ -233,6 +259,8 @@ end = struct ao_coef = read_ao_coef () ; ao_expo = read_ao_expo () ; ao_cartesian = read_ao_cartesian () ; + ao_normalized = read_ao_normalized () ; + primitives_normalized = read_primitives_normalized () ; } in to_md5 result @@ -271,8 +299,8 @@ end = struct | Some (s', g', n') -> if s <> s' || n <> n' then find2 (s,g,n) a (i+1) else - let lc = List.map (fun (prim, _) -> prim) g.Gto.lc - and lc' = List.map (fun (prim, _) -> prim) g'.Gto.lc + let lc = list_map (fun (prim, _) -> prim) g.Gto.lc + and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc in if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) in @@ -286,14 +314,14 @@ end = struct let of_long_basis long_basis name ao_cartesian = let ao_num = List.length long_basis |> AO_number.of_int in let ao_prim_num = - List.map (fun (_,g,_) -> List.length g.Gto.lc + list_map (fun (_,g,_) -> List.length g.Gto.lc |> AO_prim_number.of_int ) long_basis |> Array.of_list and ao_nucl = - List.map (fun (_,_,n) -> n) long_basis + list_map (fun (_,_,n) -> n) long_basis |> Array.of_list and ao_power = - List.map (fun (x,_,_) -> x) long_basis + list_map (fun (x,_,_) -> x) long_basis |> Array.of_list in let ao_prim_num_max = Array.fold_left (fun s x -> @@ -303,15 +331,15 @@ end = struct in let gtos = - List.map (fun (_,x,_) -> x) long_basis + list_map (fun (_,x,_) -> x) long_basis in let create_expo_coef ec = let coefs = begin match ec with - | `Coefs -> List.map (fun x-> - List.map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos - | `Expos -> List.map (fun x-> - List.map (fun (prim,_) -> AO_expo.to_float + | `Coefs -> list_map (fun x-> + list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos + | `Expos -> list_map (fun x-> + list_map (fun (prim,_) -> AO_expo.to_float prim.GaussianPrimitive.expo) x.Gto.lc ) gtos end in @@ -340,7 +368,10 @@ end = struct in { ao_basis = name ; ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ; - ao_power ; ao_coef ; ao_expo ; ao_cartesian } + ao_power ; ao_coef ; ao_expo ; ao_cartesian ; + ao_normalized = bool_of_string @@ get_default "ao_normalized"; + primitives_normalized = bool_of_string @@ get_default "primitives_normalized"; + } ;; let reorder b = @@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) :: ao_cartesian = %s +Use normalized primitive functions :: + + primitives_normalized = %s + +Use normalized basis functions :: + + ao_normalized = %s + Basis set (read-only) :: %s @@ -407,9 +446,11 @@ Basis set (read-only) :: " (AO_basis_name.to_string b.ao_basis) (string_of_bool b.ao_cartesian) + (string_of_bool b.primitives_normalized) + (string_of_bool b.ao_normalized) (Basis.to_string short_basis |> String_ext.split ~on:'\n' - |> List.map (fun x-> " "^x) + |> list_map (fun x-> " "^x) |> String.concat "\n" ) print_sym @@ -434,31 +475,35 @@ Basis set (read-only) :: let to_string b = Printf.sprintf " -ao_basis = %s -ao_num = %s -ao_prim_num = %s -ao_prim_num_max = %s -ao_nucl = %s -ao_power = %s -ao_coef = %s -ao_expo = %s -ao_cartesian = %s -md5 = %s +ao_basis = %s +ao_num = %s +ao_prim_num = %s +ao_prim_num_max = %s +ao_nucl = %s +ao_power = %s +ao_coef = %s +ao_expo = %s +ao_cartesian = %s +ao_normalized = %s +primitives_normalized = %s +md5 = %s " (AO_basis_name.to_string b.ao_basis) (AO_number.to_string b.ao_num) - (b.ao_prim_num |> Array.to_list |> List.map + (b.ao_prim_num |> Array.to_list |> list_map (AO_prim_number.to_string) |> String.concat ", " ) (AO_prim_number.to_string b.ao_prim_num_max) - (b.ao_nucl |> Array.to_list |> List.map Nucl_number.to_string |> + (b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |> String.concat ", ") - (b.ao_power |> Array.to_list |> List.map (fun x-> + (b.ao_power |> Array.to_list |> list_map (fun x-> "("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ") - (b.ao_coef |> Array.to_list |> List.map AO_coef.to_string + (b.ao_coef |> Array.to_list |> list_map AO_coef.to_string |> String.concat ", ") - (b.ao_expo |> Array.to_list |> List.map AO_expo.to_string + (b.ao_expo |> Array.to_list |> list_map AO_expo.to_string |> String.concat ", ") (b.ao_cartesian |> string_of_bool) + (b.ao_normalized |> string_of_bool) + (b.primitives_normalized |> string_of_bool) (to_md5 b |> MD5.to_string ) ;; diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index dee338e3..fb0aef7f 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -377,7 +377,7 @@ end = struct (coefs_string i) (Determinant.to_string ~mo_num:mo_num b.psi_det.(i) |> String_ext.split ~on:'\n' - |> List.map (fun x -> " "^x) + |> list_map (fun x -> " "^x) |> String.concat "\n" ) ) @@ -427,7 +427,7 @@ psi_det = %s (b.n_det |> Det_number.to_string) (b.n_states |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) - (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",") + (b.state_average_weight |> Array.to_list |> list_map Positive_float.to_string |> String.concat ",") (b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list |> String.concat ", ") (b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list @@ -457,7 +457,7 @@ psi_det = %s else ( (String.contains line '=') && (line.[0] = ' ') ) ) - |> List.map (fun line -> + |> list_map (fun line -> "("^( String_ext.tr line ~target:'=' ~replacement:' ' |> String.trim @@ -468,7 +468,7 @@ psi_det = %s (* Handle determinant coefs *) let dets = match ( dets |> String_ext.split ~on:'\n' - |> List.map String.trim + |> list_map String.trim ) with | _::lines -> lines | _ -> failwith "Error in determinants" @@ -481,7 +481,7 @@ psi_det = %s | ""::c::tail -> let c = String_ext.split ~on:'\t' c - |> List.map (fun x -> Det_coef.of_float (Float.of_string x)) + |> list_map (fun x -> Det_coef.of_float (Float.of_string x)) |> Array.of_list in read_coefs (c::accu) tail @@ -499,7 +499,7 @@ psi_det = %s let i = i-1 in - List.map (fun x -> Det_coef.to_string x.(i)) buffer + list_map (fun x -> Det_coef.to_string x.(i)) buffer |> String.concat " " in let rec build_result = function diff --git a/ocaml/Input_mo_basis.ml b/ocaml/Input_mo_basis.ml index 94435349..a4e6176a 100644 --- a/ocaml/Input_mo_basis.ml +++ b/ocaml/Input_mo_basis.ml @@ -257,9 +257,9 @@ mo_coef = %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_num) - (b.mo_class |> Array.to_list |> List.map + (b.mo_class |> Array.to_list |> list_map (MO_class.to_string) |> String.concat ", " ) - (b.mo_occ |> Array.to_list |> List.map + (b.mo_occ |> Array.to_list |> list_map (MO_occ.to_string) |> String.concat ", " ) (b.mo_coef |> Array.map (fun x-> Array.map MO_coef.to_string x |> diff --git a/ocaml/Input_nuclei_by_hand.ml b/ocaml/Input_nuclei_by_hand.ml index f195a2de..44747f20 100644 --- a/ocaml/Input_nuclei_by_hand.ml +++ b/ocaml/Input_nuclei_by_hand.ml @@ -50,7 +50,7 @@ end = struct in let labels = Array.to_list labels - |> List.map Element.to_string + |> list_map Element.to_string in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| nucl_num |] ~data:labels @@ -70,7 +70,7 @@ end = struct in let charges = Array.to_list charges - |> List.map Charge.to_float + |> list_map Charge.to_float in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| nucl_num |] ~data:charges @@ -101,9 +101,9 @@ end = struct in let coord = Array.to_list coord in let coord = - (List.map (fun x-> x.Point3d.x) coord) @ - (List.map (fun x-> x.Point3d.y) coord) @ - (List.map (fun x-> x.Point3d.z) coord) + (list_map (fun x-> x.Point3d.x) coord) @ + (list_map (fun x-> x.Point3d.y) coord) @ + (list_map (fun x-> x.Point3d.z) coord) in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coord @@ -159,11 +159,11 @@ nucl_charge = %s nucl_coord = %s " (Nucl_number.to_string b.nucl_num) - (b.nucl_label |> Array.to_list |> List.map + (b.nucl_label |> Array.to_list |> list_map (Element.to_string) |> String.concat ", " ) - (b.nucl_charge |> Array.to_list |> List.map + (b.nucl_charge |> Array.to_list |> list_map (Charge.to_string) |> String.concat ", " ) - (b.nucl_coord |> Array.to_list |> List.map + (b.nucl_coord |> Array.to_list |> list_map (Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" ) ;; @@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) :: let result = { nucl_num = List.length atom_list |> Nucl_number.of_int ~max:nmax; - nucl_label = List.map (fun x -> + nucl_label = list_map (fun x -> x.Atom.element) atom_list |> Array.of_list ; - nucl_charge = List.map (fun x -> + nucl_charge = list_map (fun x -> x.Atom.charge ) atom_list |> Array.of_list ; - nucl_coord = List.map (fun x -> + nucl_coord = list_map (fun x -> x.Atom.coord ) atom_list |> Array.of_list ; } in Some result diff --git a/ocaml/Long_basis.ml b/ocaml/Long_basis.ml index dd5af64a..6c88954a 100644 --- a/ocaml/Long_basis.ml +++ b/ocaml/Long_basis.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp] @@ -39,7 +40,7 @@ let to_basis b = let to_string b = - let middle = List.map (fun (x,y,z) -> + let middle = list_map (fun (x,y,z) -> "( "^((string_of_int (Nucl_number.to_int z)))^", "^ (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y) ^" )" diff --git a/ocaml/MO_class.ml b/ocaml/MO_class.ml index f4a2d7d2..090e3adf 100644 --- a/ocaml/MO_class.ml +++ b/ocaml/MO_class.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std @@ -13,7 +14,7 @@ type t = let to_string x = let print_list l = - let s = List.map (fun x-> MO_number.to_int x |> string_of_int ) l + let s = list_map (fun x-> MO_number.to_int x |> string_of_int ) l |> (String.concat ", ") in "("^s^")" @@ -43,7 +44,7 @@ let of_string s = let _mo_number_list_of_range range = - Range.of_string range |> List.map MO_number.of_int + Range.of_string range |> list_map MO_number.of_int let create_core range = Core (_mo_number_list_of_range range) diff --git a/ocaml/Message.ml b/ocaml/Message.ml index 2ea1d38c..b7d77430 100644 --- a/ocaml/Message.ml +++ b/ocaml/Message.ml @@ -1,5 +1,6 @@ open Sexplib.Std open Qptypes +open Qputils (** New job : Request to create a new multi-tasked job *) @@ -193,12 +194,12 @@ end = struct } let create ~state ~task_ids = { state = State.of_string state ; - task_ids = List.map Id.Task.of_int task_ids + task_ids = list_map Id.Task.of_int task_ids } let to_string x = Printf.sprintf "del_task %s %s" (State.to_string x.state) - (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end @@ -219,7 +220,7 @@ end = struct else "done" in Printf.sprintf "del_task_reply %s %s" - more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + more (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end @@ -303,7 +304,7 @@ end = struct "get_tasks_reply ok" let to_string_list x = "get_tasks_reply ok" :: ( - List.map (fun (task_id, task) -> + list_map (fun (task_id, task) -> match task_id with | Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task | None -> Printf.sprintf "0 terminate" @@ -408,14 +409,14 @@ end = struct let create ~state ~client_id ~task_ids = { client_id = Id.Client.of_int client_id ; state = State.of_string state ; - task_ids = List.map Id.Task.of_int task_ids; + task_ids = list_map Id.Task.of_int task_ids; } let to_string x = Printf.sprintf "task_done %s %d %s" (State.to_string x.state) (Id.Client.to_int x.client_id) - (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end (** Terminate *) diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml index 78ceff0c..9b01ac3a 100644 --- a/ocaml/Molecule.ml +++ b/ocaml/Molecule.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std exception MultiplicityError of string @@ -96,7 +97,7 @@ let to_string_general ~f m = let title = name m in - [ string_of_int n ; title ] @ (List.map f nuclei) + [ string_of_int n ; title ] @ (list_map f nuclei) |> String.concat "\n" let to_string = @@ -112,7 +113,7 @@ let of_xyz_string s = let l = String_ext.split s ~on:'\n' |> List.filter (fun x -> x <> "") - |> List.map (fun x -> Atom.of_string units x) + |> list_map (fun x -> Atom.of_string units x) in let ne = ( get_charge { nuclei=l ; @@ -149,14 +150,18 @@ let of_xyz_file let lines = match Io_ext.input_lines filename with | natoms :: title :: rest -> - begin - try - if (int_of_string @@ String_ext.strip natoms) <= 0 then - raise XYZError - with - | _ -> raise XYZError - end; - String.concat "\n" rest + let natoms = + try + int_of_string @@ String_ext.strip natoms + with + | _ -> raise XYZError + in + if natoms <= 0 then + raise XYZError; + let a = Array.of_list rest in + Array.sub a 0 natoms + |> Array.to_list + |> String.concat "\n" | _ -> raise XYZError in of_xyz_string ~charge:charge ~multiplicity:multiplicity @@ -186,7 +191,7 @@ let of_file let distance_matrix molecule = let coord = molecule.nuclei - |> List.map (fun x -> x.Atom.coord) + |> list_map (fun x -> x.Atom.coord) |> Array.of_list in let n = diff --git a/ocaml/Point3d.ml b/ocaml/Point3d.ml index ab086dee..57b02bfe 100644 --- a/ocaml/Point3d.ml +++ b/ocaml/Point3d.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std type t = { @@ -23,7 +24,7 @@ let of_string ~units s = let l = s |> String_ext.split ~on:' ' |> List.filter (fun x -> x <> "") - |> List.map float_of_string + |> list_map float_of_string |> Array.of_list in { x = l.(0) *. f ; diff --git a/ocaml/Pseudo.ml b/ocaml/Pseudo.ml index 0fd2c263..9bddca02 100644 --- a/ocaml/Pseudo.ml +++ b/ocaml/Pseudo.ml @@ -1,4 +1,5 @@ open Sexplib.Std +open Qputils open Qptypes @@ -81,7 +82,7 @@ let to_string_local = function | t -> "Local component:" :: ( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) :: - ( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f" + ( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f" (AO_coef.to_float c) (R_power.to_int l.GaussianPrimitive_local.r_power) (AO_expo.to_float l.GaussianPrimitive_local.expo) @@ -95,7 +96,7 @@ let to_string_non_local = function | t -> "Non-local component:" :: ( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") :: - ( List.map (fun (l,c) -> + ( list_map (fun (l,c) -> let p = Positive_int.to_int l.GaussianPrimitive_non_local.proj in diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml index 5099a231..d78d3b73 100644 --- a/ocaml/Qpackage.ml +++ b/ocaml/Qpackage.ml @@ -30,7 +30,7 @@ let bit_kind_size = lazy ( in begin match (String_ext.rsplit2 ~on:':' line) with | Some (_ ,buffer) -> - begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with + begin match (String_ext.split ~on:'=' buffer |> list_map String.trim) with | ["bit_kind_size"; x] -> int_of_string x |> Bit_kind_size.of_int | _ -> get_data tail @@ -58,7 +58,7 @@ let executables = lazy ( result in lines - |> List.map (fun x -> + |> list_map (fun x -> let e = String_ext.split ~on:' ' x |> List.filter (fun x -> x <> "") in diff --git a/ocaml/Qputils.ml b/ocaml/Qputils.ml index 392a6764..270e069f 100644 --- a/ocaml/Qputils.ml +++ b/ocaml/Qputils.ml @@ -53,3 +53,6 @@ let input_lines ic = let string_of_string s = s +let list_map f l = + List.rev_map f l + |> List.rev diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index 8d09d55b..f4c7f3b6 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei = | _ -> assert false in aux [] (n-1,n-1) - |> List.map (fun (i,x,j,y,r) -> + |> list_map (fun (i,x,j,y,r) -> let f = x /. (x +. y) in @@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file = (* Write Pseudo *) let pseudo = - List.map (fun x -> + list_map (fun x -> match pseudo_channel x.Atom.element with | Some channel -> Pseudo.read_element channel x.Atom.element | None -> Pseudo.empty x.Atom.element @@ -292,7 +292,7 @@ let run ?o b au c d m p cart xyz_file = |> Elec_beta_number.of_int; Molecule.nuclei = let charges = - List.map (fun x -> Positive_int.to_int x.Pseudo.n_elec + list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec |> Float.of_int) pseudo |> Array.of_list in @@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file = (* Write Nuclei *) let labels = - List.map (fun x->Element.to_string x.Atom.element) nuclei + list_map (fun x->Element.to_string x.Atom.element) nuclei and charges = - List.map (fun x-> Atom.(Charge.to_float x.charge)) nuclei + list_map (fun x-> Atom.(Charge.to_float x.charge)) nuclei and coords = - (List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @ - (List.map (fun x-> x.Atom.coord.Point3d.y) nuclei) @ - (List.map (fun x-> x.Atom.coord.Point3d.z) nuclei) in + (list_map (fun x-> x.Atom.coord.Point3d.x) nuclei) @ + (list_map (fun x-> x.Atom.coord.Point3d.y) nuclei) @ + (list_map (fun x-> x.Atom.coord.Point3d.z) nuclei) in let nucl_num = (List.length labels) in Ezfio.set_nuclei_nucl_num nucl_num ; Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list @@ -365,7 +365,7 @@ let run ?o b au c d m p cart xyz_file = let kmax = Array.init (lmax+1) (fun i-> - List.map (fun x -> + list_map (fun x -> List.filter (fun (y,_) -> (Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i) x.Pseudo.non_local @@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file = in let result = do_work [] 1 nuclei |> List.rev - |> List.map (fun (x,i) -> + |> list_map (fun (x,i) -> try let e = match x.Atom.element with @@ -512,30 +512,30 @@ let run ?o b au c d m p cart xyz_file = let ao_num = List.length long_basis in Ezfio.set_ao_basis_ao_num ao_num; Ezfio.set_ao_basis_ao_basis b; - let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) long_basis - and ao_nucl = List.map (fun (_,_,n) -> Nucl_number.to_int n) long_basis + let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis + and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis and ao_power= - let l = List.map (fun (x,_,_) -> x) long_basis in - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@ - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@ - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l) + let l = list_map (fun (x,_,_) -> x) long_basis in + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@ + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@ + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l) in let ao_prim_num_max = List.fold_left (fun s x -> if x > s then x else s) 0 ao_prim_num in let gtos = - List.map (fun (_,x,_) -> x) long_basis + list_map (fun (_,x,_) -> x) long_basis in let create_expo_coef ec = let coefs = begin match ec with - | `Coefs -> List.map (fun x-> - List.map (fun (_,coef) -> + | `Coefs -> list_map (fun x-> + list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc) gtos - | `Expos -> List.map (fun x-> - List.map (fun (prim,_) -> AO_expo.to_float + | `Expos -> list_map (fun x-> + list_map (fun (prim,_) -> AO_expo.to_float prim.GaussianPrimitive.expo) x.Gto.lc) gtos end in diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg index c3e2761b..51d726da 100644 --- a/src/ao_basis/EZFIO.cfg +++ b/src/ao_basis/EZFIO.cfg @@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...) interface: ezfio, provider default: false +[ao_normalized] +type: logical +doc: Use normalized basis functions +interface: ezfio, provider +default: true + +[primitives_normalized] +type: logical +doc: Use normalized primitive functions +interface: ezfio, provider +default: true + diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index f2bf16f0..e95ac711 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -20,25 +20,38 @@ END_PROVIDER 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) powA(3) = ao_power(i,3) - do j=1,ao_prim_num(i) - 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 primitives + if (primitives_normalized) then + do j=1,ao_prim_num(i) + 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 + else + do j=1,ao_prim_num(i) + ao_coef_normalized(i,j) = ao_coef(i,j) + enddo + endif + ! 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 - ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + if (ao_normalized) then + 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 + ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + else + ao_coef_normalization_factor(i) = 1.d0 + endif enddo END_PROVIDER diff --git a/src/ao_one_e_ints/EZFIO.cfg b/src/ao_one_e_ints/EZFIO.cfg index 9ef019fa..ed9cdc35 100644 --- a/src/ao_one_e_ints/EZFIO.cfg +++ b/src/ao_one_e_ints/EZFIO.cfg @@ -92,3 +92,9 @@ doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None + +[lin_dep_cutoff] +type: Threshold +doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value +interface: ezfio,provider,ocaml +default: 1.e-6 diff --git a/src/ao_one_e_ints/ao_ortho_canonical.irp.f b/src/ao_one_e_ints/ao_ortho_canonical.irp.f index 21deed41..45275a06 100644 --- a/src/ao_one_e_ints/ao_ortho_canonical.irp.f +++ b/src/ao_one_e_ints/ao_ortho_canonical.irp.f @@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_ call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),& ao_num,ao_cart_to_sphe_num, & - ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1)) + ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff) END_PROVIDER @@ -107,16 +107,13 @@ END_PROVIDER ao_ortho_canonical_coef(i,i) = 1.d0 enddo -!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) -!ao_ortho_canonical_num=ao_num -!return - + call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off") if (ao_cartesian) then ao_ortho_canonical_num = ao_num call ortho_canonical(ao_overlap,size(ao_overlap,1), & ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), & - ao_ortho_canonical_num) + ao_ortho_canonical_num, lin_dep_cutoff) else @@ -131,7 +128,7 @@ END_PROVIDER ao_ortho_canonical_num = ao_cart_to_sphe_num call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & - ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num) + ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff) call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, & ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), & diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7300936..11c95e42 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -162,7 +162,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ] BEGIN_DOC ! Inverse of the overlap matrix END_DOC - call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1)) + call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv, & + size(S_inv,1),lin_dep_cutoff) END_PROVIDER BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ] @@ -170,8 +171,8 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ] BEGIN_DOC ! Inverse of the overlap matrix END_DOC - call get_pseudo_inverse_complex(ao_overlap_complex, & - size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1)) + call get_pseudo_inverse_complex(ao_overlap_complex, size(ao_overlap_complex,1),& + ao_num,ao_num,S_inv_complex,size(S_inv_complex,1),lin_dep_cutoff) END_PROVIDER BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ] diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f index 486ff534..4108ce71 100644 --- a/src/ao_one_e_ints/pot_ao_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_ints.irp.f @@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] ! Nucleus-electron interaction, in the |AO| basis set. ! ! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` + ! + ! These integrals also contain the pseudopotential integrals. END_DOC implicit none double precision :: alpha, beta, gama, delta @@ -75,11 +77,11 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] !$OMP END DO !$OMP END PARALLEL - endif + IF (DO_PSEUDO) THEN + ao_integrals_n_e += ao_pseudo_integrals + ENDIF - IF (DO_PSEUDO) THEN - ao_integrals_n_e += ao_pseudo_integrals - ENDIF + endif if (write_ao_integrals_n_e) then diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 index 563705dd..aaa456ba 100644 --- a/src/ao_one_e_ints/pseudopot.f90 +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3) ntot=ntotA+ntotB nkl_max=4 -!=!=!=!=!=!=!=!=!=! -! A l l o c a t e ! -!=!=!=!=!=!=!=!=!=! allocate (array_coefs_A(0:ntot,3)) allocate (array_coefs_B(0:ntot,3)) @@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot)) if(ac.eq.0.d0.and.bc.eq.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - accu=0.d0 - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - do k=1,kmax do l=0,lmax ktot=ntot+n_kl(k,l) @@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=accu*fourpi else if(ac.ne.0.d0.and.bc.ne.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi*fourpi theta_AC0=dacos( (a(3)-c(3))/ac ) @@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu else if(ac.eq.0.d0.and.bc.ne.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi**1.5d0 theta_BC0=dacos( (b(3)-c(3))/bc ) phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc) @@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu else if(ac.ne.0.d0.and.bc.eq.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi**1.5d0 theta_AC0=dacos( (a(3)-c(3))/ac ) phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac) @@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu endif @@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) pi=dacos(-1.d0) a_over_b_square = (a/b)**2 - ! Calcul first term of the sequence + ! First term of the sequence term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1)) expo=0.5d0*dfloat(nlm+1) @@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) s_0_0=term_rap*a**(n)*b**(m) if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0) - ! Initialise the first recurence terme for the q loop + ! Initialize the first recurrence term for the q loop s_q_0 = s_0_0 @@ -1914,6 +1863,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) two_qkmp1 = 2.d0*(qk+mk)+1.d0 do k=0,q-1 s_q_k = two_qkmp1*qk*inverses(k)*s_q_k +! if (s_q_k < 1.d-32) then +! s_q_k = 0.d0 +! exit +! endif sum=sum+s_q_k two_qkmp1 = two_qkmp1-2.d0 qk = qk-1.d0 diff --git a/src/ao_one_e_ints/screening.irp.f b/src/ao_one_e_ints/screening.irp.f new file mode 100644 index 00000000..1bbe3c73 --- /dev/null +++ b/src/ao_one_e_ints/screening.irp.f @@ -0,0 +1,13 @@ +logical function ao_one_e_integral_zero(i,k) + implicit none + integer, intent(in) :: i,k + + ao_one_e_integral_zero = .False. + if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then + if (ao_overlap_abs(i,k) < ao_integrals_threshold) then + ao_one_e_integral_zero = .True. + return + endif + endif +end + diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f index b3d56c41..4e4e68ff 100644 --- a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f @@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result) type(map_type), intent(inout) :: map integer :: ii real(integral_kind) :: tmp + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = 0.d0 else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then tmp = 0.d0 @@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n integer :: i integer(key_kind) :: hash double precision :: thresh,tmp + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map thresh = ao_integrals_threshold non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f index 97debfab..88c74ac0 100644 --- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f @@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) double precision :: ao_two_e_integral_erf integer :: i + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then buffer_value = 0._integral_kind return endif @@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) endif do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then buffer_value(i) = 0._integral_kind cycle endif @@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) double precision :: integral, wall_0 double precision :: thr integer :: kk, m, j1, i1 + logical, external :: ao_two_e_integral_zero thr = ao_integrals_threshold @@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_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) < thr) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index 5272096d..c0ec9695 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -333,11 +333,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) type(map_type), intent(inout) :: map integer :: ii real(integral_kind) :: tmp + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = 0.d0 - else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = 0.d0 else ii = l-ao_integrals_cache_min @@ -427,9 +426,8 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result) complex(integral_kind) :: tmp PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = (0.d0,0.d0) - else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = (0.d0,0.d0) else ii = l-ao_integrals_cache_min @@ -481,11 +479,10 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash - double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_map - thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -511,11 +508,10 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash - double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_map - thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -540,12 +536,13 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z integer :: i integer(key_kind) :: hash - double precision :: thresh,tmp + double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map - thresh = ao_integrals_threshold non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -555,12 +552,12 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) call map_get(ao_integrals_map, hash,tmp) - if (dabs(tmp) < thresh ) cycle + if (dabs(tmp) < ao_integrals_threshold) cycle non_zero_int = non_zero_int+1 out_val_index(non_zero_int) = i out_val(non_zero_int) = tmp @@ -584,10 +581,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out integer :: i,k integer(key_kind) :: hash double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -598,7 +597,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) @@ -630,10 +629,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s integer :: i,k integer(key_kind) :: hash double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -646,7 +647,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) diff --git a/src/ao_two_e_ints/screening.irp.f b/src/ao_two_e_ints/screening.irp.f new file mode 100644 index 00000000..d3230370 --- /dev/null +++ b/src/ao_two_e_ints/screening.irp.f @@ -0,0 +1,15 @@ +logical function ao_two_e_integral_zero(i,j,k,l) + implicit none + integer, intent(in) :: i,j,k,l + + ao_two_e_integral_zero = .False. + if (.not.(read_ao_two_e_integrals.or.is_periodic)) then + if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then + ao_two_e_integral_zero = .True. + return + endif + if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then + ao_two_e_integral_zero = .True. + endif + endif +end diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index a2bde897..b6e959d7 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -18,89 +18,89 @@ double precision function ao_two_e_integral(i,j,k,l) if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l) - return - endif + else - dim1 = n_pt_max_integrals + dim1 = n_pt_max_integrals - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_two_e_integral = 0.d0 + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral = 0.d0 - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + 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 + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - 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) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - 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) - q_inv = 1.d0/qq - 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_two_e_integral = ao_two_e_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + 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) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + 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) + q_inv = 1.d0/qq + 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_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p - else + else - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,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_two_e_integral = ao_two_e_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,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_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif endif - end double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) @@ -300,22 +300,17 @@ subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value) double precision :: ao_two_e_integral integer :: i + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero - if (ao_overlap_abs(j,l) < thresh) then - buffer_value = 0._integral_kind - return - endif - if (ao_two_e_integral_schwartz(j,l) < thresh ) then + + if (ao_one_e_integral_zero(j,l)) then buffer_value = 0._integral_kind return endif do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then - buffer_value(i) = 0._integral_kind - cycle - endif - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then + if (ao_two_e_integral_zero(i,j,k,l)) then buffer_value(i) = 0._integral_kind cycle endif @@ -348,8 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] integer :: kk, m, j1, i1, lmax character*(64) :: fmt - integral = ao_two_e_integral(1,1,1,1) - double precision :: map_mb PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals if (read_ao_two_e_integrals) then @@ -357,66 +350,72 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) print*, 'AO integrals provided' ao_two_e_integrals_in_map = .True. - return - endif + else - print*, 'Providing the AO integrals' - call wall_time(wall_0) - call wall_time(wall_1) - call cpu_time(cpu_1) + print*, 'Providing the AO integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) - integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull - call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') - - character(len=:), allocatable :: task - allocate(character(len=ao_num*12) :: task) - write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' - do l=1,ao_num - write(task,fmt) (i,l, i=1,l) - integer, external :: add_task_to_taskserver - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then - stop 'Unable to add task to server' + if (.True.) then + ! Avoid openMP + integral = ao_two_e_integral(1,1,1,1) endif - enddo - deallocate(task) - integer, external :: zmq_set_running - if (zmq_set_running(zmq_to_qp_run_socket) == -1) then - print *, irp_here, ': Failed in zmq_set_running' - endif + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') - PROVIDE nproc - !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call ao_two_e_integrals_in_map_collector(zmq_socket_pull) - else - call ao_two_e_integrals_in_map_slave_inproc(i) + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + integer, external :: add_task_to_taskserver + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to server' endif - !$OMP END PARALLEL + enddo + deallocate(task) - call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_two_e_integrals_in_map_collector(zmq_socket_pull) + else + call ao_two_e_integrals_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') - print*, 'Sorting the map' - call map_sort(ao_integrals_map) - call cpu_time(cpu_2) - call wall_time(wall_2) - integer(map_size_kind) :: get_ao_map_size, ao_map_size - ao_map_size = get_ao_map_size() + print*, 'Sorting the map' + call map_sort(ao_integrals_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_map_size, ao_map_size + ao_map_size = get_ao_map_size() - print*, 'AO integrals provided:' - print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' - print*, ' Number of AO integrals :', ao_map_size - print*, ' cpu time :',cpu_2 - cpu_1, 's' - print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + print*, 'AO integrals provided:' + print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' + print*, ' Number of AO integrals :', ao_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' - ao_two_e_integrals_in_map = .True. + ao_two_e_integrals_in_map = .True. + + if (write_ao_two_e_integrals.and.mpi_master) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') + endif - if (write_ao_two_e_integrals.and.mpi_master) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') endif END_PROVIDER @@ -1173,6 +1172,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) double precision :: integral, wall_0 double precision :: thr integer :: kk, m, j1, i1 + logical, external :: ao_two_e_integral_zero thr = ao_integrals_threshold @@ -1189,10 +1189,7 @@ 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) < thr) then - cycle - endif - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif !DIR$ FORCEINLINE diff --git a/src/becke_numerical_grid/EZFIO.cfg b/src/becke_numerical_grid/EZFIO.cfg index ca2100a1..17e8fd90 100644 --- a/src/becke_numerical_grid/EZFIO.cfg +++ b/src/becke_numerical_grid/EZFIO.cfg @@ -14,3 +14,22 @@ type: double precision doc: threshold on the weight of a given grid point interface: ezfio,provider,ocaml default: 1.e-20 + +[my_grid_becke] +type: logical +doc: if True, the number of angular and radial grid points are read from EZFIO +interface: ezfio,provider,ocaml +default: False + +[my_n_pt_r_grid] +type: integer +doc: Number of radial grid points given from input +interface: ezfio,provider,ocaml +default: 300 + +[my_n_pt_a_grid] +type: integer +doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid +interface: ezfio,provider,ocaml +default: 1202 + diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f index e72f6460..bedf0a84 100644 --- a/src/becke_numerical_grid/grid_becke.irp.f +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -8,7 +8,8 @@ ! ! These numbers are automatically set by setting the grid_type_sgn parameter END_DOC -select case (grid_type_sgn) +if(.not.my_grid_becke)then + select case (grid_type_sgn) case(0) n_points_radial_grid = 23 n_points_integration_angular = 170 @@ -25,6 +26,10 @@ select case (grid_type_sgn) write(*,*) '!!! Quadrature grid not available !!!' stop end select +else + n_points_radial_grid = my_n_pt_r_grid + n_points_integration_angular = my_n_pt_a_grid +endif END_PROVIDER BEGIN_PROVIDER [integer, n_points_grid_per_atom] diff --git a/src/becke_numerical_grid/list_angular_grid b/src/becke_numerical_grid/list_angular_grid new file mode 100644 index 00000000..252c7432 --- /dev/null +++ b/src/becke_numerical_grid/list_angular_grid @@ -0,0 +1,32 @@ +0006 +0014 +0026 +0038 +0050 +0074 +0086 +0110 +0146 +0170 +0194 +0230 +0266 +0302 +0350 +0434 +0590 +0770 +0974 +1202 +1454 +1730 +2030 +2354 +2702 +3074 +3470 +3890 +4334 +4802 +5294 +5810 diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f new file mode 100644 index 00000000..4a57a868 --- /dev/null +++ b/src/cas_based_on_top/two_body_dens_rout.irp.f @@ -0,0 +1,152 @@ + +subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens) + implicit none + BEGIN_DOC +! contribution from purely inactive orbitals to n2_{\Psi^B}(r_1,r_2) for a CAS wave function + END_DOC + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,j,m,n,i_m,i_n + integer :: i_i,i_j + double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + ! You extract the inactive orbitals + allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) ) + do i_m = 1, n_inact_orb + mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m)) + enddo + do i_m = 1, n_inact_orb + mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m)) + enddo + + two_bod_dens = 0.d0 + ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space + do m = 1, n_inact_orb ! electron 1 + ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space + do n = 1, n_inact_orb ! electron 2 + ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2) + two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n) + enddo + enddo +end + + +subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) + BEGIN_DOC +! contribution from inactive and active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function + END_DOC + implicit none + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,orb_i,a,orb_a,n,m,b + double precision :: rho + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) + double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) + + two_bod_dens = 0.d0 + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + + ! You extract the inactive orbitals + allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) ) + do i = 1, n_inact_orb + mos_array_inact_r1(i) = mos_array_r1(list_inact(i)) + enddo + do i= 1, n_inact_orb + mos_array_inact_r2(i) = mos_array_r2(list_inact(i)) + enddo + + ! You extract the active orbitals + allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) ) + do i= 1, n_act_orb + mos_array_act_r1(i) = mos_array_r1(list_act(i)) + enddo + do i= 1, n_act_orb + mos_array_act_r2(i) = mos_array_r2(list_act(i)) + enddo + + ! Contracted density : intermediate quantity + two_bod_dens = 0.d0 + do a = 1, n_act_orb + do i = 1, n_inact_orb + do b = 1, n_act_orb + rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate) + two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho + enddo + enddo + enddo +end + + +subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) + BEGIN_DOC +! contribution from purely active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function + END_DOC + implicit none + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,orb_i,a,orb_a,n,m,b,c,d + double precision :: rho + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) + + two_bod_dens = 0.d0 + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + + ! You extract the active orbitals + allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) ) + do i= 1, n_act_orb + mos_array_act_r1(i) = mos_array_r1(list_act(i)) + enddo + do i= 1, n_act_orb + mos_array_act_r2(i) = mos_array_r2(list_act(i)) + enddo + + ! Contracted density : intermediate quantity + two_bod_dens = 0.d0 + do a = 1, n_act_orb ! 1 + do b = 1, n_act_orb ! 2 + do c = 1, n_act_orb ! 1 + do d = 1, n_act_orb ! 2 + rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate) + two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) + enddo + enddo + enddo + enddo + +end + +subroutine give_n2_cas(r1,r2,istate,n2_psi) + implicit none + BEGIN_DOC +! returns mu(r), f_psi, n2_psi for a general cas wave function + END_DOC + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out) :: n2_psi + double precision :: two_bod_dens_ii + double precision :: two_bod_dens_ia + double precision :: two_bod_dens_aa + ! inactive-inactive part of n2_psi(r1,r2) + call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii) + ! inactive-active part of n2_psi(r1,r2) + call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate) + ! active-active part of n2_psi(r1,r2) + call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate) + + n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa + +end diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f index d83aa271..950cfd55 100644 --- a/src/casscf/casscf.irp.f +++ b/src/casscf/casscf.irp.f @@ -5,6 +5,7 @@ program casscf END_DOC call reorder_orbitals_for_casscf no_vvvv_integrals = .True. + touch no_vvvv_integrals pt2_max = 0.02 SOFT_TOUCH no_vvvv_integrals pt2_max call run_stochastic_cipsi diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index a6ab6f8e..413a9d9a 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -6,22 +6,27 @@ subroutine run_cipsi END_DOC integer :: i,j,k double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:) - integer :: n_det_before, to_select + integer :: to_select + logical, external :: qp_stop + double precision :: threshold_generators_save double precision :: rss double precision, external :: memory_of_double + PROVIDE H_apply_buffer_allocated + + N_iter = 1 + threshold_generators = 1.d0 + SOFT_TOUCH threshold_generators + rss = memory_of_double(N_states)*4.d0 call check_mem(rss,irp_here) - N_iter = 1 allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states)) double precision :: hf_energy_ref logical :: has double precision :: relative_error - PROVIDE H_apply_buffer_allocated - relative_error=PT2_relative_error zeros = 0.d0 @@ -55,35 +60,35 @@ subroutine run_cipsi call save_wavefunction endif - n_det_before = 0 - double precision :: correlation_energy_ratio - double precision :: threshold_generators_save - threshold_generators_save = threshold_generators double precision :: error(N_states) - logical, external :: qp_stop correlation_energy_ratio = 0.d0 do while ( & (N_det < N_det_max) .and. & (maxval(abs(rpt2(1:N_states))) > pt2_max) .and. & - (maxval(variance(1:N_states)) > variance_max) .and. & - (correlation_energy_ratio <= correlation_energy_ratio_max) & + (maxval(abs(variance(1:N_states))) > variance_max) .and. & + (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------' + to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) + to_select = max(N_states_diag, to_select) if (do_pt2) then pt2 = 0.d0 variance = 0.d0 norm = 0.d0 + threshold_generators_save = threshold_generators threshold_generators = 1.d0 SOFT_TOUCH threshold_generators call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, & norm, 0) ! Stochastic PT2 threshold_generators = threshold_generators_save SOFT_TOUCH threshold_generators + else + call ZMQ_selection(to_select, pt2, variance, norm) endif do k=1,N_states @@ -95,7 +100,7 @@ subroutine run_cipsi correlation_energy_ratio = min(1.d0,correlation_energy_ratio) call write_double(6,correlation_energy_ratio, 'Correlation ratio') - call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) + call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call save_energy(psi_energy_with_nucl_rep, rpt2) @@ -103,13 +108,11 @@ subroutine run_cipsi call print_extrapolated_energy() N_iter += 1 - if (qp_stop()) exit + if (qp_stop()) exit - n_det_before = N_det - to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) - to_select = max(N_states_diag, to_select) - to_select = max(to_select,1) - call ZMQ_selection(to_select, pt2, variance, norm) + ! Add selected determinants + call copy_H_apply_buffer_to_wf() +! call save_wavefunction PROVIDE psi_coef PROVIDE psi_det @@ -119,10 +122,6 @@ subroutine run_cipsi call save_wavefunction call save_energy(psi_energy_with_nucl_rep, zeros) if (qp_stop()) exit -print *, (N_det < N_det_max) -print *, (maxval(abs(rpt2(1:N_states))) > pt2_max) -print *, (maxval(variance(1:N_states)) > variance_max) -print *, (correlation_energy_ratio <= correlation_energy_ratio_max) enddo if (.not.qp_stop()) then @@ -152,8 +151,8 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max) rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo - call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call save_energy(psi_energy_with_nucl_rep, rpt2) + call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det) call print_extrapolated_energy() endif diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f index feaa2440..fe712c45 100644 --- a/src/cipsi/run_selection_slave.irp.f +++ b/src/cipsi/run_selection_slave.irp.f @@ -59,11 +59,15 @@ subroutine run_selection_slave(thread,iproc,energy) read(task,*) subset, i_generator, N if(buf%N == 0) then ! Only first time - bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) - call create_selection_buffer(bsize, bsize*2, buf) + call create_selection_buffer(N, N*2, buf) buffer_ready = .True. else - ASSERT (N == buf%N) + if (N /= buf%N) then + print *, 'N=', N + print *, 'buf%N=', buf%N + print *, 'bug in ', irp_here + stop '-1' + end if end if call select_connected(i_generator,energy,pt2,variance,norm,buf,subset,pt2_F(i_generator)) endif diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index e488b07c..f6350a66 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -22,7 +22,7 @@ END_PROVIDER subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) implicit none BEGIN_DOC -! Updates the rPT2- and Variance- matching weights. +! Updates the PT2- and Variance- matching weights. END_DOC integer, intent(in) :: N_st double precision, intent(in) :: pt2(N_st) @@ -46,16 +46,17 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 0.5d0 + dt = 2.0d0 do k=1,N_st + ! rPT2 rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo - avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero + avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st - element = exp(dt*(rpt2(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = exp(dt*(pt2(k)/avg -1.d0)) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element pt2_match_weight(k) *= product(memo_pt2(k,:)) @@ -64,14 +65,20 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero do k=1,N_st element = exp(dt*(variance(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_variance(k,i_iter) = element variance_match_weight(k) *= product(memo_variance(k,:)) enddo + if (N_det < 100) then + ! For tiny wave functions, weights are 1.d0 + pt2_match_weight(:) = 1.d0 + variance_match_weight(:) = 1.d0 + endif + threshold_davidson_pt2 = min(1.d-6, & - max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) ) + max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) ) SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2 end @@ -325,7 +332,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif @@ -349,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index b8bf6a1d..98c78e88 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -98,7 +98,7 @@ subroutine run_stochastic_cipsi call print_extrapolated_energy() N_iter += 1 - if (qp_stop()) exit + if (qp_stop()) exit ! Add selected determinants call copy_H_apply_buffer_to_wf() diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f index 081d998f..c0545aa1 100644 --- a/src/cipsi/zmq_selection.irp.f +++ b/src/cipsi/zmq_selection.irp.f @@ -16,6 +16,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm) ! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators N = max(N_in,1) + N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) if (.True.) then PROVIDE pt2_e0_denominator nproc PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique @@ -78,6 +79,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm) stop 'Unable to add task to task server' endif endif + N = max(N_in,1) ASSERT (associated(b%det)) @@ -129,8 +131,6 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm) call make_selection_buffer_s2(b) endif call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) - call copy_H_apply_buffer_to_wf() - call save_wavefunction endif call delete_selection_buffer(b) do k=1,N_states diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f index c0d94b35..aed81063 100644 --- a/src/davidson/davidson_parallel.irp.f +++ b/src/davidson/davidson_parallel.irp.f @@ -438,6 +438,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) ipos=1 do imin=1,N_det,tasksize imax = min(N_det,imin-1+tasksize) + if (imin==1) then + istep = 2 + else + istep = 1 + endif do ishift=0,istep-1 write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|' ipos = ipos+50 diff --git a/src/dft_one_e/effective_pot.irp.f b/src/dft_one_e/effective_pot.irp.f index 27f4841e..c7bd6b39 100644 --- a/src/dft_one_e/effective_pot.irp.f +++ b/src/dft_one_e/effective_pot.irp.f @@ -31,20 +31,73 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] -&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] + BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)] +&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)] implicit none BEGIN_DOC -! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$ -! +! State-averaged potential in MO basis END_DOC integer :: istate + effective_one_e_potential_sa(:,:) = 0.d0 + effective_one_e_potential_without_kin_sa(:,:) = 0.d0 do istate = 1, N_states - call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1)) - - call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1)) + effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate) + effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate) enddo END_PROVIDER + + + BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] +&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] + implicit none + integer :: i,j,istate + effective_one_e_potential = 0.d0 + BEGIN_DOC +! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$ +! +! on the |MO| basis +! +! Taking the expectation value does not provide any energy, but +! +! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts +! +! and it is used in any RS-DFT based calculations + END_DOC + do istate = 1, N_states + do j = 1, mo_num + do i = 1, mo_num + + effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + + effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + enddo + enddo + enddo +END_PROVIDER + + + BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)] +&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)] + implicit none + BEGIN_DOC +! State-averaged potential in AO basis + END_DOC + + integer :: istate + + ao_effective_one_e_potential_sa(:,:) = 0.d0 + ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0 + do istate = 1, N_states + ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate) + ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate) + enddo + +END_PROVIDER + diff --git a/src/dft_utils_func/routines_exc_sr_lda.irp.f b/src/dft_utils_func/routines_exc_sr_lda.irp.f index d64d826d..ea1dcd69 100644 --- a/src/dft_utils_func/routines_exc_sr_lda.irp.f +++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f @@ -138,6 +138,8 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) !Density and kF rho_a_2=rho_a*2.D0 akf = ckf*(rho_a_2**f13) + ! Avoid division by zero + if (akf == 0.d0) akf = 1.d-20 a = mu/(z2*akf) a2 = a*a a3 = a2*a @@ -169,6 +171,7 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) !Density and kF rho_b_2= rho_b * 2.d0 akf = ckf*(rho_b_2**f13) + if (akf == 0.d0) akf = 1.d-20 a = mu/(z2*akf) a2 = a*a a3 = a2*a diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f index e7a7a159..4f53b173 100644 --- a/src/ezfio_files/ezfio.irp.f +++ b/src/ezfio_files/ezfio.irp.f @@ -1,4 +1,4 @@ -BEGIN_PROVIDER [ character*(128), ezfio_filename ] +BEGIN_PROVIDER [ character*(1024), ezfio_filename ] implicit none BEGIN_DOC ! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment @@ -34,7 +34,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ] ! Adjust out-of-memory killer flag such that the current process will be ! killed first by the OOM killer, allowing compute nodes to survive integer :: getpid - character*(64) :: command, pidc + character*(1024) :: command, pidc write(pidc,*) getpid() write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' call system(command) @@ -43,7 +43,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ] END_PROVIDER -BEGIN_PROVIDER [ character*(128), ezfio_work_dir ] +BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ] implicit none BEGIN_DOC ! EZFIO/work/ diff --git a/src/ezfio_files/get_unit_and_open.irp.f b/src/ezfio_files/get_unit_and_open.irp.f index 71bbc76c..6440579f 100644 --- a/src/ezfio_files/get_unit_and_open.irp.f +++ b/src/ezfio_files/get_unit_and_open.irp.f @@ -17,7 +17,7 @@ integer function getUnitAndOpen(f,mode) END_DOC character*(*) :: f - character*(128) :: new_f + character*(256) :: new_f integer :: iunit logical :: is_open, exists character :: mode diff --git a/src/ezfio_files/qp_stop.irp.f b/src/ezfio_files/qp_stop.irp.f index b2618246..c1039dc3 100644 --- a/src/ezfio_files/qp_stop.irp.f +++ b/src/ezfio_files/qp_stop.irp.f @@ -1,5 +1,5 @@ - BEGIN_PROVIDER [ character*(128), qp_stop_filename ] -&BEGIN_PROVIDER [ character*(128), qp_kill_filename ] + BEGIN_PROVIDER [ character*(256), qp_stop_filename ] +&BEGIN_PROVIDER [ character*(256), qp_kill_filename ] &BEGIN_PROVIDER [ integer, qp_stop_variable ] implicit none BEGIN_DOC diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 0301748b..6f13e595 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -5,12 +5,13 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-7 + thresh=1.e-5 test_exe scf || skip qp set_file $1 qp edit --check qp reset --mos - qp run scf + qp set scf_utils n_it_scf_max 50 + qp run scf # qp set_frozen_core energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh @@ -39,7 +40,7 @@ function run() { } @test "SO" { # 0.539000 5.70403s - run so.ezfio -25.7175263371941 + run so.ezfio -25.7175272905296 } @test "HCO" { # 0.636700 1.55279s @@ -107,13 +108,13 @@ function run() { } @test "C2H2" { # 19.599000 37.7923s - run c2h2.ezfio -12.12144019495306 + run c2h2.ezfio -12.12144044853196 } @test "SiH3" { # 20.316100 54.0861s [[ -n $TRAVIS ]] && skip - run sih3.ezfio -5.455398769158780 + run sih3.ezfio -5.455400439077580 } @test "OH" { # 32.042200 1.36478m @@ -130,6 +131,6 @@ function run() { @test "SO2" { # 71.894900 3.22567m [[ -n $TRAVIS ]] && skip - run so2.ezfio -41.55800190733211 + run so2.ezfio -41.55800401346361 } diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f index 4a62dcf3..d7d8fa7d 100644 --- a/src/hartree_fock/fock_matrix_hf.irp.f +++ b/src/hartree_fock/fock_matrix_hf.irp.f @@ -25,7 +25,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -48,8 +48,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) diff --git a/src/kohn_sham/fock_matrix_ks.irp.f b/src/kohn_sham/fock_matrix_ks.irp.f index a11906db..6c3c5f9f 100644 --- a/src/kohn_sham/fock_matrix_ks.irp.f +++ b/src/kohn_sham/fock_matrix_ks.irp.f @@ -28,7 +28,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -51,8 +51,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) diff --git a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f index 2cfeb109..17972a79 100644 --- a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f +++ b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f @@ -26,7 +26,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -49,8 +49,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) diff --git a/src/mo_guess/mo_ortho_lowdin.irp.f b/src/mo_guess/mo_ortho_lowdin.irp.f index 47a1d24c..8edf7c48 100644 --- a/src/mo_guess/mo_ortho_lowdin.irp.f +++ b/src/mo_guess/mo_ortho_lowdin.irp.f @@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)] do j=1, ao_num tmp_matrix(j,j) = 1.d0 enddo - call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num) + call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff) do i=1, ao_num do j=1, ao_num ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg index 0f31b16a..d58b3da1 100644 --- a/src/mo_one_e_ints/EZFIO.cfg +++ b/src/mo_one_e_ints/EZFIO.cfg @@ -47,4 +47,3 @@ type: Disk_access doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None - diff --git a/src/mo_one_e_ints/orthonormalize.irp.f b/src/mo_one_e_ints/orthonormalize.irp.f index cffc1993..3a5d5488 100644 --- a/src/mo_one_e_ints/orthonormalize.irp.f +++ b/src/mo_one_e_ints/orthonormalize.irp.f @@ -3,7 +3,7 @@ subroutine orthonormalize_mos integer :: m,p,s m = size(mo_coef,1) p = size(mo_overlap,1) - call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num) + call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff) mo_label = 'Orthonormalized' SOFT_TOUCH mo_coef mo_label end diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index bec74552..ea47c51c 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -11,3 +11,9 @@ interface: ezfio,provider,ocaml default: 1.e-15 ezfio_name: threshold_mo +[no_vvvv_integrals] +type: logical +doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices +interface: ezfio,provider,ocaml +default: false + diff --git a/src/mo_two_e_ints/four_idx_novvvv.irp.f b/src/mo_two_e_ints/four_idx_novvvv.irp.f index 054d0a35..a4cdfd52 100644 --- a/src/mo_two_e_ints/four_idx_novvvv.irp.f +++ b/src/mo_two_e_ints/four_idx_novvvv.irp.f @@ -1,11 +1,11 @@ -BEGIN_PROVIDER [ logical, no_vvvv_integrals ] - implicit none - BEGIN_DOC +!BEGIN_PROVIDER [ logical, no_vvvv_integrals ] +! implicit none +! BEGIN_DOC ! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices - END_DOC - - no_vvvv_integrals = .False. -END_PROVIDER +! END_DOC +! +! no_vvvv_integrals = .False. +!END_PROVIDER BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ] implicit none @@ -56,6 +56,8 @@ subroutine four_idx_novvvv BEGIN_DOC ! Retransform MO integrals for next CAS-SCF step END_DOC + print*,'Using partial transformation' + print*,'It will not transform all integrals with at least 3 indices within the virtuals' integer :: i,j,k,l,n_integrals double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:) double precision, external :: get_ao_two_e_integral diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 83ca98cd..661add2e 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l) integer, intent(in) :: i,j,k,l double precision :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map mo_integrals_cache - PROVIDE mo_two_e_integrals_in_map !DIR$ FORCEINLINE mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map) return @@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) integer, intent(in) :: k,l, sze double precision, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) + integer :: j real(integral_kind), allocatable :: tmp_val(:) - PROVIDE mo_two_e_integrals_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - - kk=0 - out_array = 0.d0 do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call two_e_integrals_index(i,j,k,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo + call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map) enddo - - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) end subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) @@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) integer, intent(in) :: k,l, sze double precision, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) - real(integral_kind), allocatable :: tmp_val(:) - + integer :: j PROVIDE mo_two_e_integrals_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - kk=0 - out_array = 0.d0 do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call two_e_integrals_index(i,k,j,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo + call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map) enddo - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) end @@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map) double precision, intent(out) :: out_val(sze) type(map_type), intent(inout) :: map integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) + double precision, external :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map - integer :: kk do i=1,sze - !DIR$ FORCEINLINE - call two_e_integrals_index(k,i,l,i,hash(i)) + out_val(i) = get_two_e_integral(k,i,l,i,map) enddo - if (integral_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif end subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) @@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) double precision, intent(out) :: out_val(sze) type(map_type), intent(inout) :: map integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) + double precision, external :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map - integer :: kk do i=1,sze - !DIR$ FORCEINLINE - call two_e_integrals_index(k,i,i,l,hash(i)) + out_val(i) = get_two_e_integral(k,i,i,l,map) enddo - if (integral_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif end diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index a9983e51..b926d688 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -189,7 +189,6 @@ subroutine add_integrals_to_map(mask_ijkl) two_e_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) - ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 @@ -747,7 +746,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl) two_e_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) - ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f index 88ee24e8..c1b5f52f 100644 --- a/src/nuclei/nuclei.irp.f +++ b/src/nuclei/nuclei.irp.f @@ -42,6 +42,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] ' Atom Charge X Y Z ' write(6,ft) & '================','============','============','============','============' + do i=1,nucl_num write(6,f) nucl_label(i), nucl_charge(i), & nucl_coord(i,1)*a0, & @@ -52,6 +53,21 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] '================','============','============','============','============' write(6,'(A)') '' + if (nucl_num > 1) then + double precision :: dist_min, x, y, z + dist_min = huge(1.d0) + do i=1,nucl_num + do j=i+1,nucl_num + x = nucl_coord(i,1)-nucl_coord(j,1) + y = nucl_coord(i,2)-nucl_coord(j,2) + z = nucl_coord(i,3)-nucl_coord(j,3) + dist_min = min(x*x + y*y + z*z, dist_min) + enddo + enddo + write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', & + dsqrt(dist_min)*a0,' Angstrom' + endif + endif IRP_IF MPI_DEBUG @@ -211,7 +227,7 @@ END_PROVIDER END_DOC integer :: iunit, i integer, external :: getUnitAndOpen - character*(128) :: filename + character*(1024) :: filename if (mpi_master) then call getenv('QP_ROOT',filename) filename = trim(filename)//'/data/list_element.txt' diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f index ac104a72..2d110e69 100644 --- a/src/scf_utils/huckel.irp.f +++ b/src/scf_utils/huckel.irp.f @@ -23,8 +23,6 @@ subroutine huckel_guess Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) -! TOUCH mo_coef - TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta mo_coef = eigenvectors_fock_matrix_mo SOFT_TOUCH mo_coef diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index ea472cdf..d1236ce7 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -196,6 +196,13 @@ END_DOC double precision,allocatable :: scratch(:,:) integer :: i,j,k,i_DIIS,j_DIIS + double precision :: rcond, ferr, berr + integer, allocatable :: iwork(:) + integer :: lwork + + if (dim_DIIS < 1) then + return + endif allocate( & B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), & @@ -239,77 +246,70 @@ END_DOC B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0 C_vector_DIIS(dim_DIIS+1) = -1.d0 -! Solve the linear system C = B.X + deallocate(scratch) +! Estimate condition number of B + double precision :: anorm integer :: info integer,allocatable :: ipiv(:) - - allocate( & - ipiv(dim_DIIS+1) & - ) - double precision, allocatable :: AF(:,:) - allocate (AF(dim_DIIS+1,dim_DIIS+1)) - double precision :: rcond, ferr, berr - integer :: iwork(dim_DIIS+1), lwork + double precision, external :: dlange - call dsysvx('N','U',dim_DIIS+1,1, & - B_matrix_DIIS,size(B_matrix_DIIS,1), & - AF, size(AF,1), & - ipiv, & - C_vector_DIIS,size(C_vector_DIIS,1), & - X_vector_DIIS,size(X_vector_DIIS,1), & - rcond, & - ferr, & - berr, & - scratch,-1, & - iwork, & - info & - ) - lwork = int(scratch(1,1)) - deallocate(scratch) + lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5) + allocate(AF(dim_DIIS+1,dim_DIIS+1)) + allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) ) allocate(scratch(lwork,1)) - call dsysvx('N','U',dim_DIIS+1,1, & - B_matrix_DIIS,size(B_matrix_DIIS,1), & - AF, size(AF,1), & - ipiv, & - C_vector_DIIS,size(C_vector_DIIS,1), & - X_vector_DIIS,size(X_vector_DIIS,1), & - rcond, & - ferr, & - berr, & - scratch,size(scratch), & - iwork, & - info & - ) + anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, & + size(B_matrix_DIIS,1), scratch) - if(info < 0) then - stop 'bug in DIIS' + AF(:,:) = B_matrix_DIIS(:,:) + call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info) + if (info /= 0) then + dim_DIIS = 0 + return + endif + + call dgecon( '1', dim_DIIS+1, AF, & + size(AF,1), anorm, rcond, scratch, iwork, info ) + if (info /= 0) then + dim_DIIS = 0 + return + endif + + if (rcond < 1.d-14) then + dim_DIIS = 0 + return endif - if (rcond > 1.d-12) then +! Solve the linear system C = B.X + + X_vector_DIIS = C_vector_DIIS + call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), & + ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info) + + deallocate(scratch,AF,iwork) + + if(info < 0) then + stop 'bug in DIIS' + endif ! Compute extrapolated Fock matrix - !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) - do j=1,ao_num - do i=1,ao_num - Fock_matrix_AO_(i,j) = 0.d0 - enddo - do k=1,dim_DIIS - if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle - do i=1,ao_num - Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & - X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) - enddo - enddo + !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) + do j=1,ao_num + do i=1,ao_num + Fock_matrix_AO_(i,j) = 0.d0 + enddo + do k=1,dim_DIIS + if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle + do i=1,ao_num + Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & + X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) enddo - !$OMP END PARALLEL DO - - else - dim_DIIS = 0 - endif + enddo + enddo + !$OMP END PARALLEL DO end diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f index f70ed0de..a7d5b978 100644 --- a/src/tools/molden.irp.f +++ b/src/tools/molden.irp.f @@ -17,7 +17,7 @@ program molden write(i_unit_output,'(A)') '[Molden Format]' - write(i_unit_output,'(A)') '[Atoms] AU' + write(i_unit_output,'(A)') '[Atoms] ANGSTROM' do i = 1, nucl_num write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') & trim(element_name(int(nucl_charge(i)))), & diff --git a/src/two_body_rdm/act_2_rdm.irp.f b/src/two_body_rdm/act_2_rdm.irp.f index 2473d3c8..e3265572 100644 --- a/src/two_body_rdm/act_2_rdm.irp.f +++ b/src/two_body_rdm/act_2_rdm.irp.f @@ -2,6 +2,8 @@ BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC +! 12 12 +! 1 2 1 2 == ! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! ! diff --git a/src/utils/extrapolation.irp.f b/src/utils/extrapolation.irp.f index feb550bb..6af4c0b7 100644 --- a/src/utils/extrapolation.irp.f +++ b/src/utils/extrapolation.irp.f @@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output) x(i,2) = pt2_rev(i) enddo do ifit=2,N_data - call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1)) + call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1),1.d-10) ab = matmul(x_inv(1:2,1:ifit),y(1:ifit)) output(ifit) = ab(1) enddo diff --git a/src/utils/integration.irp.f b/src/utils/integration.irp.f index 3ff1bb42..c907e425 100644 --- a/src/utils/integration.irp.f +++ b/src/utils/integration.irp.f @@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha, P_new(0,1) = 0.d0 P_new(0,2) = 0.d0 P_new(0,3) = 0.d0 - !DIR$ FORCEINLINE call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) if (fact_k < thresh) then diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f index 93b367aa..a8dea97a 100644 --- a/src/utils/linear_algebra.irp.f +++ b/src/utils/linear_algebra.irp.f @@ -47,14 +47,14 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) implicit none BEGIN_DOC ! Compute A = U.D.Vt - ! + ! ! LDx : leftmost dimension of x ! ! Dimension of A is m x n ! A,U,Vt are complex*16 ! D is double precision END_DOC - + integer, intent(in) :: LDA, LDU, LDVt, m, n complex*16, intent(in) :: A(LDA,n) complex*16, intent(out) :: U(LDU,m) @@ -63,12 +63,12 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) complex*16,allocatable :: work(:) double precision,allocatable :: rwork(:) integer :: info, lwork, i, j, k, lrwork - + complex*16,allocatable :: A_tmp(:,:) - allocate (A_tmp(LDA,n)) + allocate (A_tmp(LDA,n)) A_tmp = A lrwork = 5*min(m,n) - + ! Find optimal size for temp arrays allocate(work(1),rwork(lrwork)) lwork = -1 @@ -76,25 +76,25 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) D, U, LDU, Vt, LDVt, work, lwork, rwork, info) lwork = int(work(1)) deallocate(work) - + allocate(work(lwork)) call zgesvd('A','A', m, n, A_tmp, LDA, & D, U, LDU, Vt, LDVt, work, lwork, rwork, info) deallocate(work,rwork,A_tmp) - + if (info /= 0) then print *, info, ': SVD failed' stop endif - + end - -subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) + +subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. ! - ! overlap : overlap matrix + ! overlap : overlap matrix ! ! LDA : leftmost dimension of overlap array ! @@ -108,10 +108,11 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) ! m : Coefficients matrix is MxN, ( array is (LDC,N) ) ! END_DOC - + integer, intent(in) :: lda, ldc, n integer, intent(out) :: m complex*16, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff complex*16, intent(inout) :: C(ldc,n) complex*16, allocatable :: U(:,:) complex*16, allocatable :: Vt(:,:) @@ -119,59 +120,55 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) complex*16, allocatable :: S(:,:) !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D integer :: info, i, j - + double precision :: local_cutoff + if (n < 2) then return endif - + allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n)) - + call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) - + D(:) = dsqrt(D(:)) + local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept m=n do i=1,n - if ( D(i) >= 1.d-6 ) then + if ( D(i) >= local_cutoff ) then D(i) = 1.d0/D(i) else m = i-1 - print *, 'Removed Linear dependencies below:', 1.d0/D(m) + print *, 'Removed Linear dependencies below:', local_cutoff exit endif enddo - do i=m+1,n + do i=m+1,n 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 - + do j=1,n do i=1,n S(i,j) = U(i,j)*D(j) enddo enddo - + do j=1,n do i=1,n U(i,j) = C(i,j) enddo enddo - + call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) - deallocate (U, Vt, D, S) - -end - - + deallocate (U, Vt, D, S) + +end + + subroutine ortho_qr_complex(A,LDA,m,n) implicit none BEGIN_DOC ! Orthogonalization using Q.R factorization - ! + ! ! A : matrix to orthogonalize ! ! LDA : leftmost dimension of A @@ -183,7 +180,7 @@ subroutine ortho_qr_complex(A,LDA,m,n) END_DOC integer, intent(in) :: m,n, LDA complex*16, intent(inout) :: A(LDA,n) - + integer :: lwork, info integer, allocatable :: jpvt(:) complex*16, allocatable :: tau(:), work(:) @@ -215,7 +212,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n) END_DOC integer, intent(in) :: m,n, LDA double precision, intent(inout) :: A(LDA,n) - + integer :: info integer, allocatable :: jpvt(:) double precision, allocatable :: tau(:), work(:) @@ -228,13 +225,13 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n) ! call dorg2r(m, n, n, A, LDA, tau, WORK, INFO) ! deallocate(WORK,jpvt,tau) end - -subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) + +subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.S^-1/2 orthogonalization. ! - ! overlap : overlap matrix + ! overlap : overlap matrix ! ! LDA : leftmost dimension of overlap array ! @@ -248,7 +245,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) ! M : Coefficients matrix is MxN, ( array is (LDC,N) ) ! END_DOC - + integer, intent(in) :: LDA, ldc, n, m complex*16, intent(in) :: overlap(lda,n) complex*16, intent(inout) :: C(ldc,n) @@ -256,8 +253,10 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) complex*16, allocatable :: Vt(:,:) double precision, allocatable :: D(:) complex*16, allocatable :: S(:,:) - integer :: info, i, j, k - + double precision, intent(in) :: cutoff + double precision :: local_cutoff + integer :: info, i, j, k, mm + if (n < 2) then return endif @@ -265,27 +264,32 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n)) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(S,U,D,Vt,n,C,m) & - !$OMP PRIVATE(i,j,k) - - !$OMP DO + D(:) = dsqrt(D(:)) + local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept + mm=n do i=1,n - if ( D(i) < 1.d-6 ) then - D(i) = 0.d0 + if ( D(i) >= local_cutoff) then + D(i) = 1.d0/D(i) else - D(i) = 1.d0/dsqrt(D(i)) + mm = mm-1 + D(i) = 0.d0 endif do j=1,n S(j,i) = (0.d0,0.d0) enddo enddo - !$OMP END DO + + if (mm < n) then + print *, 'Removed Linear dependencies below ', local_cutoff + endif + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(S,U,D,Vt,n,C,m,local_cutoff) & + !$OMP PRIVATE(i,j,k) do k=1,n if (D(k) /= 0.d0) then - !$OMP DO + !$OMP DO SCHEDULE(STATIC) do j=1,n do i=1,n S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j) @@ -294,7 +298,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) !$OMP END DO NOWAIT endif enddo - + !$OMP BARRIER !$OMP DO do j=1,n @@ -303,11 +307,11 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) enddo enddo !$OMP END DO - + !$OMP END PARALLEL call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) - + deallocate(U,Vt,S,D) end @@ -340,15 +344,16 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC) end -subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) +subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff) implicit none BEGIN_DOC ! Find C = A^-1 END_DOC integer, intent(in) :: m,n, LDA, LDC complex*16, intent(in) :: A(LDA,n) + double precision, intent(in) :: cutoff complex*16, intent(out) :: C(LDC,m) - + double precision, allocatable :: D(:), rwork(:) complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:) integer :: info, lwork @@ -373,15 +378,15 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) print *, info, ':: SVD failed' stop 1 endif - + do i=1,n - if (D(i)/D(1) > 1.d-10) then + if (D(i) > cutoff*D(1)) then D(i) = 1.d0/D(i) else D(i) = 0.d0 endif enddo - + C = (0.d0,0.d0) do i=1,m do j=1,n @@ -390,9 +395,9 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) enddo enddo enddo - + deallocate(U,D,Vt,work,A_tmp,rwork) - + end subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n) @@ -475,7 +480,7 @@ subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n) end subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n) - implicit none + implicit none BEGIN_DOC ! Diagonalize matrix H(complex) ! @@ -617,7 +622,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n) allocate (work(lwork),iwork(liwork),rwork(lrwork)) call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & rwork, lrwork, iwork, liwork, info ) - deallocate(work,iwork,rwork) + deallocate(work,iwork,rwork) if (info < 0) then @@ -640,7 +645,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n) end subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) - implicit none + implicit none BEGIN_DOC ! Diagonalize matrix H (complex) ! @@ -695,10 +700,10 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) do j=1,n print *, H(i,j) enddo - enddo + enddo stop 1 end if - + eigvectors = (0.d0,0.d0) eigvalues = 0.d0 do j = 1, n @@ -708,12 +713,12 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) enddo enddo deallocate(A,eigenvalues) -end - +end + subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda) implicit none BEGIN_DOC -! performs u1 += u0 * matrix +! performs u1 += u0 * matrix END_DOC integer, intent(in) :: sze,lda complex*16, intent(in) :: u0(sze) @@ -727,7 +732,7 @@ subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda) call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy) end -subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) +subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. @@ -750,6 +755,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) integer, intent(in) :: lda, ldc, n integer, intent(out) :: m double precision, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff double precision, intent(inout) :: C(ldc,n) double precision, allocatable :: U(:,:) double precision, allocatable :: Vt(:,:) @@ -757,6 +763,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) double precision, allocatable :: S(:,:) !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D integer :: info, i, j + double precision :: local_cutoff if (n < 2) then return @@ -767,13 +774,14 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) D(:) = dsqrt(D(:)) + local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept m=n do i=1,n - if ( D(i) >= 1.d-6 ) then + if ( D(i) >= local_cutoff ) then D(i) = 1.d0/D(i) else m = i-1 - print *, 'Removed Linear dependencies below:', 1.d0/D(m) + print *, 'Removed Linear dependencies below:', local_cutoff exit endif enddo @@ -781,12 +789,6 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) 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 - do j=1,n do i=1,n S(i,j) = U(i,j)*D(j) @@ -840,7 +842,7 @@ subroutine ortho_qr(A,LDA,m,n) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648 LWORK=max(n,int(WORK(1))) - + deallocate(WORK) allocate(WORK(LWORK)) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) @@ -874,7 +876,7 @@ subroutine ortho_qr_unblocked(A,LDA,m,n) deallocate(WORK,TAU) end -subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) +subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.S^-1/2 orthogonalization. @@ -896,12 +898,14 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) integer, intent(in) :: LDA, ldc, n, m double precision, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff double precision, intent(inout) :: C(ldc,n) double precision, allocatable :: U(:,:) double precision, allocatable :: Vt(:,:) double precision, allocatable :: D(:) double precision, allocatable :: S(:,:) - integer :: info, i, j, k + integer :: info, i, j, k, mm + double precision :: local_cutoff if (n < 2) then return @@ -910,23 +914,28 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n)) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(S,U,D,Vt,n,C,m) & - !$OMP PRIVATE(i,j,k) - - !$OMP DO + D(:) = dsqrt(D(:)) + local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept + mm=n do i=1,n - if ( D(i) < 1.d-6 ) then - D(i) = 0.d0 + if ( D(i) >= local_cutoff) then + D(i) = 1.d0/D(i) else - D(i) = 1.d0/dsqrt(D(i)) + mm = mm-1 + D(i) = 0.d0 endif do j=1,n S(j,i) = 0.d0 enddo enddo - !$OMP END DO + + if (mm < n) then + print *, 'Removed Linear dependencies below ', local_cutoff + endif + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) & + !$OMP PRIVATE(i,j,k) do k=1,n if (D(k) /= 0.d0) then @@ -986,13 +995,14 @@ subroutine get_inverse(A,LDA,m,C,LDC) deallocate(ipiv,work) end -subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) +subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC,cutoff) implicit none BEGIN_DOC ! Find C = A^-1 END_DOC integer, intent(in) :: m,n, LDA, LDC double precision, intent(in) :: A(LDA,n) + double precision, intent(in) :: cutoff double precision, intent(out) :: C(LDC,m) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:) @@ -1020,7 +1030,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) endif do i=1,n - if (D(i)/D(1) > 1.d-10) then + if (D(i)/D(1) > cutoff) then D(i) = 1.d0/D(i) else D(i) = 0.d0 @@ -1053,7 +1063,7 @@ subroutine find_rotation(A,LDA,B,m,C,n) double precision, allocatable :: A_inv(:,:) allocate(A_inv(LDA,n)) - call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA) + call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA,1.d-10) integer :: i,j,k call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n) diff --git a/src/utils/need.irp.f b/src/utils/need.irp.f deleted file mode 100644 index d3bedc30..00000000 --- a/src/utils/need.irp.f +++ /dev/null @@ -1,205 +0,0 @@ - - double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l) - implicit double precision(a-h,o-z) - dimension nA(3),nB(3) - dimension A(3),B(3) - gamtot=gamA+gamB - SABpartial=1.d0 - - u=gamA/gamtot*A(l)+gamB/gamtot*B(l) - arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2 - alpha=dexp(arg) - &/gamtot**((1.d0+dfloat(nA(l))+dfloat(nB(l)))/2.d0) - wA=dsqrt(gamtot)*(u-A(l)) - wB=dsqrt(gamtot)*(u-B(l)) - boundA=dsqrt(gamtot)*(zA-u) - boundB=dsqrt(gamtot)*(zB-u) - - accu=0.d0 - do n=0,nA(l) - do m=0,nB(l) - integ=nA(l)+nB(l)-n-m - accu=accu - & +wA**n*wB**m*binom(nA(l),n)*binom(nB(l),m) - & *(rinteg(integ,boundB)-rinteg(integ,boundA)) - enddo - enddo - SABpartial=SABpartial*accu*alpha - end - - double precision function rintgauss(n) - implicit double precision(a-h,o-z) - rintgauss=dsqrt(dacos(-1.d0)) - if(n.eq.0)return - if(n.eq.1)then - rintgauss=0.d0 - return - endif - if(iand(n,1).eq.1)then - rintgauss=0.d0 - return - endif - rintgauss=rintgauss/2.d0**(n/2) - rintgauss=rintgauss*ddfact2(n-1) - end - - double precision function rinteg(n,u) - implicit double precision(a-h,o-z) - include 'constants.include.F' - ichange=1 - factor=1.d0 - if(u.lt.0.d0)then - u=-u - factor=(-1.d0)**(n+1) - ichange=-1 - endif - if(iand(n,1).eq.0)then - rinteg=0.d0 - do l=0,n-2,2 - prod=b_coef(l,u) - do k=l+2,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - enddo - prod=dsqrt(pi)/2.d0*erf0(u) - do k=0,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - endif - - if(iand(n,1).eq.1)then - rinteg=0.d0 - do l=1,n-2,2 - prod=b_coef(l,u) - do k=l+2,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - enddo - prod=0.5d0*(1.d0-dexp(-u**2)) - do k=1,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - endif - - rinteg=rinteg*factor - - if(ichange.eq.-1)u=-u - - end - - double precision function erf0(x) - implicit double precision (a-h,o-z) - if(x.lt.0.d0)then - erf0=-gammp(0.5d0,x**2) - else - erf0=gammp(0.5d0,x**2) - endif - end - - - double precision function gammp(a,x) - implicit double precision (a-h,o-z) - if(x.lt.0..or.a.le.0.)stop 'error in gammp' - if(x.lt.a+1.)then - call gser(gammp,a,x,gln) - else - call gcf(gammcf,a,x,gln) - gammp=1.-gammcf - endif - return - end - - - subroutine gser(gamser,a,x,gln) - implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.e-7) - gln=gammln(a) - if(x.le.0.)then - if(x.lt.0.) stop 'error in gser' - gamser=0. - return - endif - ap=a - sum=1./a - del=sum - do 11 n=1,itmax - ap=ap+1. - del=del*x/ap - sum=sum+del - if(abs(del).lt.abs(sum)*eps)go to 1 -11 continue - stop 'a too large, itmax too small' -1 gamser=sum*exp(-x+a*log(x)-gln) - return - end - - subroutine gcf(gammcf,a,x,gln) - implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.e-7) - gln=gammln(a) - gold=0. - a0=1. - a1=x - b0=0. - b1=1. - fac=1. - do 11 n=1,itmax - an=float(n) - ana=an-a - a0=(a1+a0*ana)*fac - b0=(b1+b0*ana)*fac - anf=an*fac - a1=x*a0+anf*a1 - b1=x*b0+anf*b1 - if(a1.ne.0.)then - fac=1./a1 - g=b1*fac - if(abs((g-gold)/g).lt.eps)go to 1 - gold=g - endif -11 continue - stop 'a too large, itmax too small' -1 gammcf=exp(-x+a*log(x)-gln)*g - return - end - - double precision function ddfact2(n) - implicit double precision(a-h,o-z) - if(iand(n,1).eq.0)stop 'error in ddfact2' - ddfact2=1.d0 - do i=1,n,2 - ddfact2=ddfact2*dfloat(i) - enddo - end - - double precision function a_coef(n) - implicit double precision(a-h,o-z) - a_coef=dfloat(n+1)/2.d0 - end - - double precision function b_coef(n,u) - implicit double precision(a-h,o-z) - b_coef=-0.5d0*u**(n+1)*dexp(-u**2) - end - - double precision function gammln(xx) - implicit double precision (a-h,o-z) - real*8 cof(6),stp,half,one,fpf,x,tmp,ser - data cof,stp/76.18009173d0,-86.50532033d0,24.01409822d0, - * -1.231739516d0,.120858003d-2,-.536382d-5,2.50662827465d0/ - data half,one,fpf/0.5d0,1.0d0,5.5d0/ - x=xx-one - tmp=x+fpf - tmp=(x+half)*log(tmp)-tmp - ser=one - do 11 j=1,6 - x=x+one - ser=ser+cof(j)/x -11 continue - gammln=tmp+log(stp*ser) - return - end diff --git a/src/utils/prim_in_r.irp.f b/src/utils/prim_in_r.irp.f index af68ff6d..e0d124da 100644 --- a/src/utils/prim_in_r.irp.f +++ b/src/utils/prim_in_r.irp.f @@ -24,8 +24,9 @@ double precision function primitive_value_explicit(power_prim,center_prim,alpha, end double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim) - double precision :: r(3), center(3), alpha,pol(0:max_dim,3) + implicit none integer, intent(in) :: iorder(3), max_dim + double precision :: r(3), center(3), alpha,pol(0:max_dim,3) integer :: i,m double precision :: gauss(3), x gauss = 0.d0 @@ -33,7 +34,7 @@ double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim) do m = 1, 3 x = r(m) - center(m) do i = 0, iorder(m) - gauss(m) += pol(i,m) * dexp(-alpha *x**2 ) * x**i + gauss(m) += pol(i,m) * dexp(-alpha *x*x ) * x**i enddo enddo give_pol_in_r = gauss(1) * gauss(2) * gauss(3) diff --git a/src/utils/shank.irp.f b/src/utils/shank.irp.f new file mode 100644 index 00000000..d459399f --- /dev/null +++ b/src/utils/shank.irp.f @@ -0,0 +1,54 @@ +double precision function shank_general(array,n,nmax) + implicit none + integer, intent(in) :: n,nmax + double precision, intent(in) :: array(0:nmax) ! array of the partial sums + integer :: ntmp,i + double precision :: sum(0:nmax),shank1(0:nmax) + if(n.lt.3)then + print*,'You asked to Shank a sum but the order is smaller than 3 ...' + print*,'n = ',n + print*,'stopping ....' + stop + endif + ntmp = n + sum = array + i = 0 + do while(ntmp.ge.2) + i += 1 +! print*,'i = ',i + call shank(sum,ntmp,nmax,shank1) + ntmp = ntmp - 2 + sum = shank1 + shank_general = shank1(ntmp) + enddo +end + + +subroutine shank(array,n,nmax,shank1) + implicit none + integer, intent(in) :: n,nmax + double precision, intent(in) :: array(0:nmax) + double precision, intent(out) :: shank1(0:nmax) + integer :: i,j + double precision :: shank_function + do i = 1, n-1 + shank1(i-1) = shank_function(array,i,nmax) + enddo +end + +double precision function shank_function(array,i,n) + implicit none + integer, intent(in) :: i,n + double precision, intent(in) :: array(0:n) + double precision :: b_n, b_n1 + b_n = array(i) - array(i-1) + b_n1 = array(i+1) - array(i) + if(dabs(b_n1-b_n).lt.1.d-12)then + shank_function = array(i+1) + else + shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n) + endif + +end + + diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f index 287a6024..503dedd2 100644 --- a/src/zmq/utils.irp.f +++ b/src/zmq/utils.irp.f @@ -585,7 +585,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) stop 'Wrong end of job' endif - do i=1200,1,-1 + do i=360,1,-1 rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0) if (trim(message(1:13)) == 'error waiting') then