mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 12:43:40 +02:00
commit
97b20c71c9
@ -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.
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
#################
|
||||
|
694
data/basis/2zapa-nr
Normal file
694
data/basis/2zapa-nr
Normal file
@ -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 0.1090884707E+00
|
||||
S 3
|
||||
1 0.1059143000E+01 -0.7386141829E-01
|
||||
2 0.3155200000E+00 -0.1038627878E-01
|
||||
3 0.4751800000E-01 0.1021752008E+01
|
||||
S 1
|
||||
1 0.6386889034E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9018346536E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.5658230000E+00 0.7325499503E-01
|
||||
2 0.1049000000E+00 0.4260174382E+00
|
||||
3 0.2896300000E-01 0.6554857463E+00
|
||||
P 1
|
||||
1 0.2620032560E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7996715000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1218831751E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.8693164010E+03 0.3061668346E-02
|
||||
2 0.1315873490E+03 0.2340412821E-01
|
||||
3 0.2943462500E+02 0.1103608882E+00
|
||||
4 0.8283441000E+01 0.3218803090E+00
|
||||
5 0.2566731000E+01 0.5205478277E+00
|
||||
6 0.7965380000E+00 0.1812061077E+00
|
||||
S 5
|
||||
1 0.8283441000E+01 -0.5818503344E-02
|
||||
2 0.2566731000E+01 -0.4921179071E-01
|
||||
3 0.7965380000E+00 -0.9952253544E-01
|
||||
4 0.2365810000E+00 0.4212412345E+00
|
||||
5 0.6826000000E-01 0.7068984290E+00
|
||||
S 1
|
||||
1 0.6529029979E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1969485100E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
2 0.1091143370E+03 0.4195722347E-01
|
||||
3 0.3429081400E+02 0.1724550489E+00
|
||||
4 0.1241350700E+02 0.3996628618E+00
|
||||
5 0.4700524000E+01 0.4564647737E+00
|
||||
6 0.1747099000E+01 0.1292381689E+00
|
||||
P 6
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
3 0.4700524000E+01 -0.2483474690E-01
|
||||
4 0.1747099000E+01 0.1590366970E+00
|
||||
5 0.6080710000E+00 0.5609591239E+00
|
||||
6 0.1890840000E+00 0.4336519009E+00
|
||||
P 1
|
||||
1 0.1004779280E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5879701400E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1842774737E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7211428877E+00 0.1000000000E+01
|
||||
$END
|
||||
|
||||
|
||||
|
955
data/basis/2zapa-nr-cv
Normal file
955
data/basis/2zapa-nr-cv
Normal file
@ -0,0 +1,955 @@
|
||||
!----------------------------------------------------------------------
|
||||
! 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
|
||||
! (modified))
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$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 0.1090884707E+00
|
||||
S 3
|
||||
1 0.1059143000E+01 -0.7386141829E-01
|
||||
2 0.3155200000E+00 -0.1038627878E-01
|
||||
3 0.4751800000E-01 0.1021752008E+01
|
||||
S 1
|
||||
1 0.2383933700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4806905000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5540860000E+00 1.0000000
|
||||
S 1
|
||||
1 0.6386889034E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9018346536E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.5658230000E+00 0.7325499503E-01
|
||||
2 0.1049000000E+00 0.4260174382E+00
|
||||
3 0.2896300000E-01 0.6554857463E+00
|
||||
P 1
|
||||
1 0.8269898000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2071170000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2329490000E+00 1.0000000
|
||||
P 1
|
||||
1 0.2620032560E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7996715000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1218831751E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.8693164010E+03 0.3061668346E-02
|
||||
2 0.1315873490E+03 0.2340412821E-01
|
||||
3 0.2943462500E+02 0.1103608882E+00
|
||||
4 0.8283441000E+01 0.3218803090E+00
|
||||
5 0.2566731000E+01 0.5205478277E+00
|
||||
6 0.7965380000E+00 0.1812061077E+00
|
||||
S 5
|
||||
1 0.8283441000E+01 -0.5818503344E-02
|
||||
2 0.2566731000E+01 -0.4921179071E-01
|
||||
3 0.7965380000E+00 -0.9952253544E-01
|
||||
4 0.2365810000E+00 0.4212412345E+00
|
||||
5 0.6826000000E-01 0.7068984290E+00
|
||||
S 1
|
||||
1 0.4510395900E+02 1.0000000
|
||||
S 1
|
||||
1 0.9046168000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7685220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.6529029979E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1969485100E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.1546231000E+02 1.0000000
|
||||
P 1
|
||||
1 0.3944768000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2349450000E+00 1.0000000
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.4319623100E+02 1.0000000
|
||||
S 1
|
||||
1 0.2718021000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5486050000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.2476782100E+02 1.0000000
|
||||
P 1
|
||||
1 0.6365566000E+01 1.0000000
|
||||
P 1
|
||||
1 0.59869000000E+00 1.0000000
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.6366291800E+02 1.0000000
|
||||
S 1
|
||||
1 0.4055751000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7971800000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.3649062000E+02 1.0000000
|
||||
P 1
|
||||
1 0.9449406000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1221640000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.8618671600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5541368000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1087540000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.5042692800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1311195400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1725500000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.1116301760E+03 1.0000000
|
||||
S 1
|
||||
1 0.7235349000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1461800000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.6642733800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1731429000E+02 1.0000000
|
||||
P 1
|
||||
1 0.2222690000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.1386982750E+03 1.0000000
|
||||
S 1
|
||||
1 0.9023519000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1867700000E+01 1.0000000
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.8467565300E+02 1.0000000
|
||||
P 1
|
||||
1 0.2212758400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2844900000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.1687700700E+03 1.0000000
|
||||
S 1
|
||||
1 0.1102362300E+02 1.0000000
|
||||
S 1
|
||||
1 0.2394120000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.1058238310E+03 1.0000000
|
||||
P 1
|
||||
1 0.2775301200E+02 1.0000000
|
||||
P 1
|
||||
1 0.3832240000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.2054912600E+02 1.0000000
|
||||
S 1
|
||||
1 0.6827759000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2268626000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.6420210900E+02 1.0000000
|
||||
P 1
|
||||
1 0.6582819000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6749540000E+00 1.0000000
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6495397000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1736025000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.2535836400E+02 1.0000000
|
||||
S 1
|
||||
1 0.8608040000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2922048000E+01 1.0000000
|
||||
S 1
|
||||
1 0.9919057000E+00 1.0000000
|
||||
S 1
|
||||
1 0.2205807000E+00 1.0000000
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.7535217200E+02 1.0000000
|
||||
P 1
|
||||
1 0.8964418000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1066470000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4031356000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019489800E+02 1.0000000
|
||||
D 1
|
||||
1 0.2901793000E+01 1.0000000
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.3076459300E+02 1.0000000
|
||||
S 1
|
||||
1 0.1060430800E+02 1.0000000
|
||||
S 1
|
||||
1 0.3655219000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5275220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.8872513400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1129368700E+02 1.0000000
|
||||
P 1
|
||||
1 0.1437556000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3008690000E+00 1.0000000
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1368660000E+02 1.0000000
|
||||
D 1
|
||||
1 0.3959412000E+01 1.0000000
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.3758696000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1320427700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4638655000E+01 1.0000000
|
||||
S 1
|
||||
1 0.6949540000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.1035424740E+03 1.0000000
|
||||
P 1
|
||||
1 0.1395634300E+02 1.0000000
|
||||
P 1
|
||||
1 0.1881156000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4051950000E+00 1.0000000
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1768897300E+02 1.0000000
|
||||
D 1
|
||||
1 0.5172141000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.4404428400E+02 1.0000000
|
||||
S 1
|
||||
1 0.1565559600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5564801000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8648245000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1203460540E+03 1.0000000
|
||||
P 1
|
||||
1 0.1691254700E+02 1.0000000
|
||||
P 1
|
||||
1 0.2376765000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5287180000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2159068800E+02 1.0000000
|
||||
D 1
|
||||
1 0.6349729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7927760000E+00 1.0000000
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.5163109000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1857181200E+02 1.0000000
|
||||
S 1
|
||||
1 0.6680320000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1061887000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1385163030E+03 1.0000000
|
||||
P 1
|
||||
1 0.2005526400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2903728000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6389490000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2663148200E+02 1.0000000
|
||||
D 1
|
||||
1 0.7878729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019474000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.6025560700E+02 1.0000000
|
||||
S 1
|
||||
1 0.2189176300E+02 1.0000000
|
||||
S 1
|
||||
1 0.7953605000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1283742000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1578256330E+03 1.0000000
|
||||
P 1
|
||||
1 0.2348040100E+02 1.0000000
|
||||
P 1
|
||||
1 0.3493281000E+01 1.0000000
|
||||
P 1
|
||||
1 0.7804440000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3434420000E+02 1.0000000
|
||||
D 1
|
||||
1 0.1019200500E+02 1.0000000
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1352626000E+01 1.0000000
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.6930951800E+02 1.0000000
|
||||
S 1
|
||||
1 0.2563434500E+02 1.0000000
|
||||
S 1
|
||||
1 0.9480944000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2787013000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
2 0.1091143370E+03 0.4195722347E-01
|
||||
3 0.3429081400E+02 0.1724550489E+00
|
||||
4 0.1241350700E+02 0.3996628618E+00
|
||||
5 0.4700524000E+01 0.4564647737E+00
|
||||
6 0.1747099000E+01 0.1292381689E+00
|
||||
P 6
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
3 0.4700524000E+01 -0.2483474690E-01
|
||||
4 0.1747099000E+01 0.1590366970E+00
|
||||
5 0.6080710000E+00 0.5609591239E+00
|
||||
6 0.1890840000E+00 0.4336519009E+00
|
||||
P 1
|
||||
1 0.1806336370E+03 1.0000000
|
||||
P 1
|
||||
1 0.2799701900E+02 1.0000000
|
||||
P 1
|
||||
1 0.4339353000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2088083000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1004779280E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5879701400E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3103757400E+02 1.0000000
|
||||
D 1
|
||||
1 0.9175199000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4111912000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1842774737E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7211428877E+00 0.1000000000E+01
|
||||
$END
|
967
data/basis/3zapa-nr
Normal file
967
data/basis/3zapa-nr
Normal file
@ -0,0 +1,967 @@
|
||||
!----------------------------------------------------------------------
|
||||
! 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 1
|
||||
1 0.2984770000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6269490000E-01 0.9361632478E-03
|
||||
P 1
|
||||
1 0.3283856000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7918470000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1909406000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1885921988E+01 0.1000000000E+01
|
||||
|
||||
LITHIUM
|
||||
S 7
|
||||
1 0.1023528986E+04 0.1176906560E-02
|
||||
2 0.1568802470E+03 0.9082424897E-02
|
||||
3 0.3477573100E+02 0.4639108683E-01
|
||||
4 0.9874288000E+01 0.1562665162E+00
|
||||
5 0.3194671000E+01 0.3631238427E+00
|
||||
6 0.1068784000E+01 0.4683479353E+00
|
||||
7 0.3477200000E+00 0.1201198716E+00
|
||||
S 5
|
||||
1 0.3194671000E+01 -0.7509097698E-02
|
||||
2 0.1068784000E+01 -0.4456212389E-01
|
||||
3 0.3477200000E+00 -0.1154669643E+00
|
||||
4 0.1089060000E+00 0.3764137277E+00
|
||||
5 0.3475700000E-01 0.7490225100E+00
|
||||
S 1
|
||||
1 0.1211160000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3516400000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8402212555E-02 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3269148000E+01 0.8684745278E-02
|
||||
2 0.6514370000E+00 0.4793297639E-01
|
||||
3 0.1694970000E+00 0.2108924140E+00
|
||||
4 0.5572500000E-01 0.5290231839E+00
|
||||
5 0.2048200000E-01 0.3810909679E+00
|
||||
P 1
|
||||
1 0.5563990000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2689100000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7528261000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1778530000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7999600000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3598117000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1607629495E+00 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 8
|
||||
1 0.3605264893E+04 0.5057968348E-03
|
||||
2 0.5665694960E+03 0.3917964404E-02
|
||||
3 0.1230207180E+03 0.2131157000E-01
|
||||
4 0.3450903200E+02 0.8018904122E-01
|
||||
5 0.1148680500E+02 0.2133909797E+00
|
||||
6 0.4154475000E+01 0.4109517450E+00
|
||||
7 0.1512418000E+01 0.3776870027E+00
|
||||
8 0.5271060000E+00 0.5068077217E-01
|
||||
S 6
|
||||
1 0.1148680500E+02 -0.3557189229E-02
|
||||
2 0.4154475000E+01 -0.1743701452E-01
|
||||
3 0.1512418000E+01 -0.8669752678E-01
|
||||
4 0.5271060000E+00 -0.3108383636E-02
|
||||
5 0.1742870000E+00 0.5416130096E+00
|
||||
6 0.5728900000E-01 0.5466090179E+00
|
||||
S 1
|
||||
1 0.3863980000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5789800000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1883117800E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.7442141000E+01 0.1072920376E-01
|
||||
2 0.1578057000E+01 0.6279258237E-01
|
||||
3 0.4360590000E+00 0.2472069018E+00
|
||||
4 0.1444770000E+00 0.5220916062E+00
|
||||
5 0.5005500000E-01 0.3562712247E+00
|
||||
P 1
|
||||
1 0.3973830000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1835900000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1734188200E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4120860000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1686230000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6899947000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.3201466944E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 0.5829165067E+04 0.4945001096E-03
|
||||
2 0.9122056560E+03 0.3831758535E-02
|
||||
3 0.1988655040E+03 0.2076150037E-01
|
||||
4 0.5584009600E+02 0.7873594197E-01
|
||||
5 0.1854911200E+02 0.2135522291E+00
|
||||
6 0.6713220000E+01 0.4137040531E+00
|
||||
7 0.2467288000E+01 0.3737702446E+00
|
||||
8 0.8767780000E+00 0.5166459256E-01
|
||||
S 7
|
||||
1 0.5584009600E+02 -0.3524406774E-03
|
||||
2 0.1854911200E+02 -0.4367059940E-02
|
||||
3 0.6713220000E+01 -0.2308112905E-01
|
||||
4 0.2467288000E+01 -0.9434591932E-01
|
||||
5 0.8767780000E+00 0.2942758098E-01
|
||||
6 0.2957540000E+00 0.5676314143E+00
|
||||
7 0.9675200000E-01 0.5043162092E+00
|
||||
S 1
|
||||
1 0.6811950000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9638000000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3173481087E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2243545800E+02 0.5031967739E-02
|
||||
2 0.5098684000E+01 0.3286766619E-01
|
||||
3 0.1496516000E+01 0.1316624430E+00
|
||||
4 0.5088020000E+00 0.3319141269E+00
|
||||
5 0.1815410000E+00 0.4719490429E+00
|
||||
6 0.6484400000E-01 0.2589252699E+00
|
||||
P 1
|
||||
1 0.3420050000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1036870000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2518422528E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7003870000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2255380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7262754000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5364897445E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 9
|
||||
1 0.1015500000E+05 0.3156732957E-03
|
||||
2 0.2346160177E+04 0.1725749618E-02
|
||||
3 0.5154085610E+03 0.1037328263E-01
|
||||
4 0.1440339340E+03 0.4080649103E-01
|
||||
5 0.4728273700E+02 0.1273885730E+00
|
||||
6 0.1712956000E+02 0.2943114843E+00
|
||||
7 0.6528889000E+01 0.4369101365E+00
|
||||
8 0.2526241000E+01 0.2320752643E+00
|
||||
9 0.9666760000E+00 0.1059361372E-01
|
||||
S 7
|
||||
1 0.4728273700E+02 -0.1492554323E-02
|
||||
2 0.1712956000E+02 -0.9591417528E-02
|
||||
3 0.6528889000E+01 -0.4955239610E-01
|
||||
4 0.2526241000E+01 -0.9028977181E-01
|
||||
5 0.9666760000E+00 0.1693337610E+00
|
||||
6 0.3588470000E+00 0.5866037274E+00
|
||||
7 0.1273270000E+00 0.3797681152E+00
|
||||
S 1
|
||||
1 0.9995730000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1337080000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5030293341E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3471745600E+02 0.5324816608E-02
|
||||
2 0.7967846000E+01 0.3579802669E-01
|
||||
3 0.2381698000E+01 0.1418242579E+00
|
||||
4 0.8160440000E+00 0.3420609549E+00
|
||||
5 0.2896050000E+00 0.4643373158E+00
|
||||
6 0.1008240000E+00 0.2506918539E+00
|
||||
P 1
|
||||
1 0.4829570000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1464080000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4089341379E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1152629000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3512870000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1070618000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.8081965655E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 9
|
||||
1 0.2072447294E+05 0.2406152802E-03
|
||||
2 0.3241297059E+04 0.1847563269E-02
|
||||
3 0.7124451110E+03 0.1012472272E-01
|
||||
4 0.1992237930E+03 0.4048953304E-01
|
||||
5 0.6546155900E+02 0.1261838912E+00
|
||||
6 0.2375162000E+02 0.2939695534E+00
|
||||
7 0.9072911000E+01 0.4369527941E+00
|
||||
8 0.3519491000E+01 0.2324830976E+00
|
||||
9 0.1349102000E+01 0.1160371008E-01
|
||||
S 7
|
||||
1 0.6546155900E+02 -0.1573249931E-02
|
||||
2 0.2375162000E+02 -0.1024095091E-01
|
||||
3 0.9072911000E+01 -0.5209803717E-01
|
||||
4 0.3519491000E+01 -0.8742132140E-01
|
||||
5 0.1349102000E+01 0.1845716863E+00
|
||||
6 0.5002440000E+00 0.5858846416E+00
|
||||
7 0.1761940000E+00 0.3679491589E+00
|
||||
S 1
|
||||
1 0.1364532000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1741490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6289344786E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.8690171600E+02 0.2162940339E-02
|
||||
2 0.2041698200E+02 0.1619365079E-01
|
||||
3 0.6310652000E+01 0.6974846967E-01
|
||||
4 0.2258484000E+01 0.2027255959E+00
|
||||
5 0.8593620000E+00 0.3735159869E+00
|
||||
6 0.3289750000E+00 0.4056178668E+00
|
||||
7 0.1220340000E+00 0.1774483509E+00
|
||||
P 1
|
||||
1 0.6338400000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1935270000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5511647765E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1739181000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5118650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1506489000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1135972813E+01 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 9
|
||||
1 0.2745879784E+05 0.2375787405E-03
|
||||
2 0.4297136357E+04 0.1823222218E-02
|
||||
3 0.9445833820E+03 0.9996448022E-02
|
||||
4 0.2640945520E+03 0.4003728095E-01
|
||||
5 0.8678909100E+02 0.1251636091E+00
|
||||
6 0.3151961800E+02 0.2931027755E+00
|
||||
7 0.1206385800E+02 0.4368066615E+00
|
||||
8 0.4692205000E+01 0.2336964467E+00
|
||||
9 0.1802713000E+01 0.1253807717E-01
|
||||
S 7
|
||||
1 0.8678909100E+02 -0.1629763628E-02
|
||||
2 0.3151961800E+02 -0.1078045138E-01
|
||||
3 0.1206385800E+02 -0.5402166411E-01
|
||||
4 0.4692205000E+01 -0.8607613537E-01
|
||||
5 0.1802713000E+01 0.1967703106E+00
|
||||
6 0.6682620000E+00 0.5881515793E+00
|
||||
7 0.2339100000E+00 0.3557517766E+00
|
||||
S 1
|
||||
1 0.1866456000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2495200000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8213765825E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.1113840550E+03 0.2375442280E-02
|
||||
2 0.2615828700E+02 0.1789814230E-01
|
||||
3 0.8119815000E+01 0.7725970482E-01
|
||||
4 0.2914508000E+01 0.2164306570E+00
|
||||
5 0.1101603000E+01 0.3755684811E+00
|
||||
6 0.4126960000E+00 0.3942350471E+00
|
||||
7 0.1480310000E+00 0.1776475400E+00
|
||||
P 1
|
||||
1 0.7308340000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2184890000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6340484127E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2431609000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6959140000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1991670000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1491326602E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 9
|
||||
1 0.3513911922E+05 0.2354649073E-03
|
||||
2 0.5491756542E+04 0.1809446821E-02
|
||||
3 0.1207090973E+04 0.9919258808E-02
|
||||
4 0.3375494610E+03 0.3975638676E-01
|
||||
5 0.1109496670E+03 0.1245797303E+00
|
||||
6 0.4030933100E+02 0.2929883472E+00
|
||||
7 0.1544075800E+02 0.4369775987E+00
|
||||
8 0.6013335000E+01 0.2337305389E+00
|
||||
9 0.2312966000E+01 0.1306642461E-01
|
||||
S 7
|
||||
1 0.1109496670E+03 -0.1676732081E-02
|
||||
2 0.4030933100E+02 -0.1121311549E-01
|
||||
3 0.1544075800E+02 -0.5558382528E-01
|
||||
4 0.6013335000E+01 -0.8440463567E-01
|
||||
5 0.2312966000E+01 0.2063222171E+00
|
||||
6 0.8570220000E+00 0.5887236205E+00
|
||||
7 0.2985380000E+00 0.3470600007E+00
|
||||
S 1
|
||||
1 0.2454945000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3332050000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1035668022E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2405371140E+03 0.1001008631E-02
|
||||
2 0.5701998600E+02 0.8155380756E-02
|
||||
3 0.1801984400E+02 0.3803944513E-01
|
||||
4 0.6664284000E+01 0.1218653311E+00
|
||||
5 0.2643653000E+01 0.2651130522E+00
|
||||
6 0.1064168000E+01 0.3720348303E+00
|
||||
7 0.4195450000E+00 0.3347027562E+00
|
||||
8 0.1576840000E+00 0.1291955241E+00
|
||||
P 1
|
||||
1 0.9214480000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2698430000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8149793094E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3226467000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9062990000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2545750000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1976769772E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 9
|
||||
1 0.4367990754E+05 0.2340587321E-03
|
||||
2 0.6834498598E+04 0.1797196182E-02
|
||||
3 0.1501929049E+04 0.9859283234E-02
|
||||
4 0.4199198530E+03 0.3954894552E-01
|
||||
5 0.1380348820E+03 0.1241387290E+00
|
||||
6 0.5017540500E+02 0.2927946310E+00
|
||||
7 0.1923813200E+02 0.4369700017E+00
|
||||
8 0.7500406000E+01 0.2339157469E+00
|
||||
9 0.2886683000E+01 0.1356483789E-01
|
||||
S 7
|
||||
1 0.1380348820E+03 -0.1712540810E-02
|
||||
2 0.5017540500E+02 -0.1154364517E-01
|
||||
3 0.1923813200E+02 -0.5669342647E-01
|
||||
4 0.7500406000E+01 -0.8289084865E-01
|
||||
5 0.2886683000E+01 0.2130658365E+00
|
||||
6 0.1068525000E+01 0.5885783813E+00
|
||||
7 0.3706210000E+00 0.3413841040E+00
|
||||
S 1
|
||||
1 0.3396848000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4865490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1285509700E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2978837350E+03 0.1035505460E-02
|
||||
2 0.7063338000E+02 0.8459707730E-02
|
||||
3 0.2236950300E+02 0.3967122550E-01
|
||||
4 0.8291497000E+01 0.1263511360E+00
|
||||
5 0.3291568000E+01 0.2697447630E+00
|
||||
6 0.1321942000E+01 0.3712752910E+00
|
||||
7 0.5176760000E+00 0.3298168570E+00
|
||||
8 0.1921560000E+00 0.1281599770E+00
|
||||
P 1
|
||||
1 0.1307717000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937510000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7132632800E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4055174000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1129099000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3143797400E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2606249795E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 10
|
||||
1 0.8852785182E+05 0.1216190038E-03
|
||||
2 0.1417482495E+05 0.9170211091E-03
|
||||
3 0.3097873357E+04 0.5158725677E-02
|
||||
4 0.8560266710E+03 0.2137704889E-01
|
||||
5 0.2800334490E+03 0.7074288682E-01
|
||||
6 0.1025542080E+03 0.1853506402E+00
|
||||
7 0.4012265000E+02 0.3621807530E+00
|
||||
8 0.1613572000E+02 0.3888427152E+00
|
||||
9 0.6466469000E+01 0.1169369988E+00
|
||||
10 0.2520228000E+01 0.9595787274E-03
|
||||
S 8
|
||||
1 0.2800334490E+03 -0.5649211019E-03
|
||||
2 0.1025542080E+03 -0.4679885723E-02
|
||||
3 0.4012265000E+02 -0.2539962202E-01
|
||||
4 0.1613572000E+02 -0.8446761914E-01
|
||||
5 0.6466469000E+01 -0.1975379102E-01
|
||||
6 0.2520228000E+01 0.3943324395E+00
|
||||
7 0.9377030000E+00 0.5929786472E+00
|
||||
8 0.3286220000E+00 0.1306993040E+00
|
||||
S 5
|
||||
1 0.2520228000E+01 -0.6141872859E-02
|
||||
2 0.9377030000E+00 -0.3946385726E-01
|
||||
3 0.3286220000E+00 -0.1584464378E+00
|
||||
4 0.1074810000E+00 0.3085795222E+00
|
||||
5 0.3261800000E-01 0.8297849293E+00
|
||||
S 1
|
||||
1 0.2893610000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076130000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7595609881E-02 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2121128390E+03 0.2812574844E-02
|
||||
2 0.5015023400E+02 0.2150685065E-01
|
||||
3 0.1566269000E+02 0.9405091850E-01
|
||||
4 0.5658985000E+01 0.2494785316E+00
|
||||
5 0.2144801000E+01 0.4036243679E+00
|
||||
6 0.7955270000E+00 0.3767025040E+00
|
||||
7 0.2754050000E+00 0.1076515327E+00
|
||||
8 0.8621600000E-01 -0.4032472970E-02
|
||||
P 6
|
||||
1 0.5658985000E+01 -0.1260461019E-03
|
||||
2 0.2144801000E+01 -0.1860980137E-02
|
||||
3 0.7955270000E+00 -0.2302779772E-02
|
||||
4 0.2754050000E+00 -0.1214331603E-01
|
||||
5 0.8621600000E-01 0.3164428502E+00
|
||||
6 0.2386900000E-01 0.7783990583E+00
|
||||
P 1
|
||||
1 0.1095780000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6120700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3418840000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7738987600E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1665030000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7586800000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3456900000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1388577157E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 10
|
||||
1 0.1079991490E+06 0.1177550789E-03
|
||||
2 0.1740966310E+05 0.8825583669E-03
|
||||
3 0.3802125720E+04 0.4986800793E-02
|
||||
4 0.1047085950E+04 0.2079615451E-01
|
||||
5 0.3414742550E+03 0.6916673654E-01
|
||||
6 0.1248972530E+03 0.1821552486E+00
|
||||
7 0.4892369000E+02 0.3579106657E+00
|
||||
8 0.1975216800E+02 0.3909896017E+00
|
||||
9 0.7969964000E+01 0.1238211738E+00
|
||||
10 0.3138865000E+01 0.1373280401E-02
|
||||
S 8
|
||||
1 0.1248972530E+03 -0.4560382704E-02
|
||||
2 0.4892369000E+02 -0.2412070289E-01
|
||||
3 0.1975216800E+02 -0.8428911994E-01
|
||||
4 0.7969964000E+01 -0.2647453848E-01
|
||||
5 0.3138865000E+01 0.4038666977E+00
|
||||
6 0.1186472000E+01 0.5984111603E+00
|
||||
7 0.4260130000E+00 0.1219657111E+00
|
||||
8 0.1446950000E+00 -0.9172749683E-02
|
||||
S 5
|
||||
1 0.3138865000E+01 -0.6558115660E-02
|
||||
2 0.1186472000E+01 -0.8452902533E-01
|
||||
3 0.4260130000E+00 -0.1280638261E+00
|
||||
4 0.1446950000E+00 0.4911724401E+00
|
||||
5 0.4656500000E-01 0.6671270594E+00
|
||||
S 1
|
||||
1 0.5628680000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1689310000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1498530900E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2895637900E+03 0.2395100300E-02
|
||||
2 0.6872570500E+02 0.1874369030E-01
|
||||
3 0.2152703900E+02 0.8459019628E-01
|
||||
4 0.7857521000E+01 0.2335581320E+00
|
||||
5 0.3038603000E+01 0.3993535309E+00
|
||||
6 0.1162524000E+01 0.3880479269E+00
|
||||
7 0.4209410000E+00 0.1140490414E+00
|
||||
8 0.1410190000E+00 -0.1847861989E-02
|
||||
P 5
|
||||
1 0.3038603000E+01 -0.2219860529E-02
|
||||
2 0.1162524000E+01 -0.8788561840E-02
|
||||
3 0.4209410000E+00 0.2131702844E-01
|
||||
4 0.1410190000E+00 0.4485831990E+00
|
||||
5 0.4355200000E-01 0.6349591138E+00
|
||||
P 1
|
||||
1 0.2017810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1202310000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1345050500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1139089255E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2645220000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1165500000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5135260000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2150036814E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 10
|
||||
1 0.1347070712E+06 0.1097891051E-03
|
||||
2 0.2157273060E+05 0.8271363747E-03
|
||||
3 0.4720712340E+04 0.4647768831E-02
|
||||
4 0.1304486410E+04 0.1934384365E-01
|
||||
5 0.4260601510E+03 0.6464155675E-01
|
||||
6 0.1557306430E+03 0.1727977330E+00
|
||||
7 0.6093953300E+02 0.3474392889E+00
|
||||
8 0.2464612700E+02 0.3983800520E+00
|
||||
9 0.1002427100E+02 0.1407815083E+00
|
||||
10 0.4016463000E+01 0.2883301281E-02
|
||||
S 8
|
||||
1 0.4260601510E+03 -0.5422568604E-03
|
||||
2 0.1557306430E+03 -0.4347429133E-02
|
||||
3 0.6093953300E+02 -0.2483924251E-01
|
||||
4 0.2464612700E+02 -0.8398461766E-01
|
||||
5 0.1002427100E+02 -0.4161543580E-01
|
||||
6 0.4016463000E+01 0.3767441929E+00
|
||||
7 0.1561462000E+01 0.6162699834E+00
|
||||
8 0.5826090000E+00 0.1324743193E+00
|
||||
S 5
|
||||
1 0.4016463000E+01 -0.6767393579E-02
|
||||
2 0.1561462000E+01 -0.1100400580E+00
|
||||
3 0.5826090000E+00 -0.1195142064E+00
|
||||
4 0.2070000000E+00 0.5788755052E+00
|
||||
5 0.6961500000E-01 0.5893469704E+00
|
||||
S 1
|
||||
1 0.3633540000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6670800000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2091595027E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.5827422140E+03 0.9887479989E-03
|
||||
2 0.1408480230E+03 0.8278795992E-02
|
||||
3 0.4415467300E+02 0.4141143650E-01
|
||||
4 0.1642922700E+02 0.1346299302E+00
|
||||
5 0.6712685000E+01 0.2856091141E+00
|
||||
6 0.2819981000E+01 0.4043354580E+00
|
||||
7 0.1155456000E+01 0.3023817729E+00
|
||||
8 0.4442280000E+00 0.5197248868E-01
|
||||
P 6
|
||||
1 0.6712685000E+01 -0.2034077690E-02
|
||||
2 0.2819981000E+01 -0.3855800144E-02
|
||||
3 0.1155456000E+01 -0.1231597247E-01
|
||||
4 0.4442280000E+00 0.1132043494E+00
|
||||
5 0.1565090000E+00 0.5094469172E+00
|
||||
6 0.5015200000E-01 0.5135894884E+00
|
||||
P 1
|
||||
1 0.1421740000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4963700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1363183109E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1529349490E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3386440000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1221390000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4405190000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2867304497E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 10
|
||||
1 0.1633439724E+06 0.1044179988E-03
|
||||
2 0.2600137445E+05 0.7902880082E-03
|
||||
3 0.5701087197E+04 0.4417087796E-02
|
||||
4 0.1580413323E+04 0.1834256061E-01
|
||||
5 0.5168487860E+03 0.6151838236E-01
|
||||
6 0.1887545650E+03 0.1663373226E+00
|
||||
7 0.7376585400E+02 0.3400477056E+00
|
||||
8 0.2986275600E+02 0.4025572166E+00
|
||||
9 0.1222114300E+02 0.1530380367E+00
|
||||
10 0.4963393000E+01 0.4413439902E-02
|
||||
S 8
|
||||
1 0.5168487860E+03 -0.5145162396E-03
|
||||
2 0.1887545650E+03 -0.4147389148E-02
|
||||
3 0.7376585400E+02 -0.2415763874E-01
|
||||
4 0.2986275600E+02 -0.8331299262E-01
|
||||
5 0.1222114300E+02 -0.5143885997E-01
|
||||
6 0.4963393000E+01 0.3595483011E+00
|
||||
7 0.1971436000E+01 0.6255404996E+00
|
||||
8 0.7560310000E+00 0.1442694291E+00
|
||||
S 5
|
||||
1 0.4963393000E+01 -0.6818283156E-02
|
||||
2 0.1971436000E+01 -0.1285534711E+00
|
||||
3 0.7560310000E+00 -0.1058788515E+00
|
||||
4 0.2762590000E+00 0.6177534108E+00
|
||||
5 0.9469400000E-01 0.5514577328E+00
|
||||
S 1
|
||||
1 0.4825910000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8910200000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3033215462E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.6778833930E+03 0.1038000640E-02
|
||||
2 0.1633859920E+03 0.8703845236E-02
|
||||
3 0.5137560400E+02 0.4351646166E-01
|
||||
4 0.1914211900E+02 0.1418052407E+00
|
||||
5 0.7816878000E+01 0.2996788579E+00
|
||||
6 0.3290802000E+01 0.4133059903E+00
|
||||
7 0.1364239000E+01 0.2761082606E+00
|
||||
8 0.5394610000E+00 0.3757998074E-01
|
||||
P 6
|
||||
1 0.7816878000E+01 -0.2922916276E-02
|
||||
2 0.3290802000E+01 -0.6336076319E-02
|
||||
3 0.1364239000E+01 -0.8165847843E-02
|
||||
4 0.5394610000E+00 0.1821364003E+00
|
||||
5 0.1995810000E+00 0.5436727814E+00
|
||||
6 0.6852000000E-01 0.4101331745E+00
|
||||
P 1
|
||||
1 0.4974390000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2481590000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2442645675E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2083409940E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4684380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1652280000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5827941000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.3775452844E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 10
|
||||
1 0.1945653043E+06 0.1001525047E-03
|
||||
2 0.3081925888E+05 0.7612055071E-03
|
||||
3 0.6763176909E+04 0.4241324601E-02
|
||||
4 0.1878264281E+04 0.1759458858E-01
|
||||
5 0.6146629740E+03 0.5917955061E-01
|
||||
6 0.2243313830E+03 0.1613720076E+00
|
||||
7 0.8760420300E+02 0.3340134400E+00
|
||||
8 0.3550356700E+02 0.4052070798E+00
|
||||
9 0.1460132100E+02 0.1629483649E+00
|
||||
10 0.5990830000E+01 0.5901117100E-02
|
||||
S 8
|
||||
1 0.6146629740E+03 -0.4966285635E-03
|
||||
2 0.2243313830E+03 -0.4001807839E-02
|
||||
3 0.8760420300E+02 -0.2369944186E-01
|
||||
4 0.3550356700E+02 -0.8279859434E-01
|
||||
5 0.1460132100E+02 -0.5903661193E-01
|
||||
6 0.5990830000E+01 0.3475121201E+00
|
||||
7 0.2417178000E+01 0.6322841645E+00
|
||||
8 0.9452990000E+00 0.1525379912E+00
|
||||
S 5
|
||||
1 0.5990830000E+01 -0.6935069677E-02
|
||||
2 0.2417178000E+01 -0.1427001820E+00
|
||||
3 0.9452990000E+00 -0.9220940955E-01
|
||||
4 0.3521690000E+00 0.6393962433E+00
|
||||
5 0.1221570000E+00 0.5280173677E+00
|
||||
S 1
|
||||
1 0.6161670000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1111860000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3774612371E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.7842488010E+03 0.1073873931E-02
|
||||
2 0.1883500330E+03 0.9007361567E-02
|
||||
3 0.5948454000E+02 0.4494022054E-01
|
||||
4 0.2220180400E+02 0.1470652708E+00
|
||||
5 0.9051861000E+01 0.3118359881E+00
|
||||
6 0.3811837000E+01 0.4194968735E+00
|
||||
7 0.1595077000E+01 0.2537692078E+00
|
||||
8 0.6457540000E+00 0.2851578317E-01
|
||||
P 6
|
||||
1 0.9051861000E+01 -0.3637457621E-02
|
||||
2 0.3811837000E+01 -0.9087290026E-02
|
||||
3 0.1595077000E+01 0.1289206580E-02
|
||||
4 0.6457540000E+00 0.2344507677E+00
|
||||
5 0.2478700000E+00 0.5474684585E+00
|
||||
6 0.8851000000E-01 0.3475518247E+00
|
||||
P 1
|
||||
1 0.7191140000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3404660000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3410056257E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2685520556E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6238600000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2172060000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7562345000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.4855346950E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 10
|
||||
1 0.2274088948E+06 0.9716138112E-04
|
||||
2 0.3591373963E+05 0.7400530246E-03
|
||||
3 0.7890426674E+04 0.4111567757E-02
|
||||
4 0.2194934679E+04 0.1704005083E-01
|
||||
5 0.7186691190E+03 0.5744871346E-01
|
||||
6 0.2621315090E+03 0.1576866844E+00
|
||||
7 0.1022966990E+03 0.3294750719E+00
|
||||
8 0.4149342400E+02 0.4068332950E+00
|
||||
9 0.1713287600E+02 0.1704847190E+00
|
||||
10 0.7087430000E+01 0.7164208817E-02
|
||||
S 8
|
||||
1 0.7186691190E+03 -0.4857591984E-03
|
||||
2 0.2621315090E+03 -0.3904693042E-02
|
||||
3 0.1022966990E+03 -0.2345606134E-01
|
||||
4 0.4149342400E+02 -0.8258839707E-01
|
||||
5 0.1713287600E+02 -0.6470934394E-01
|
||||
6 0.7087430000E+01 0.3398482225E+00
|
||||
7 0.2895517000E+01 0.6368622052E+00
|
||||
8 0.1149720000E+01 0.1578787718E+00
|
||||
S 5
|
||||
1 0.7087430000E+01 -0.7226432396E-02
|
||||
2 0.2895517000E+01 -0.1554375842E+00
|
||||
3 0.1149720000E+01 -0.7804293560E-01
|
||||
4 0.4345060000E+00 0.6602484453E+00
|
||||
5 0.1518050000E+00 0.5043044190E+00
|
||||
S 1
|
||||
1 0.7893320000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1444800000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4630744924E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.8846228520E+03 0.1132478655E-02
|
||||
2 0.2121472510E+03 0.9491744645E-02
|
||||
3 0.6711297000E+02 0.4736421217E-01
|
||||
4 0.2506567900E+02 0.1545646539E+00
|
||||
5 0.1021452400E+02 0.3256209588E+00
|
||||
6 0.4302814000E+01 0.4238016487E+00
|
||||
7 0.1806352000E+01 0.2291565988E+00
|
||||
8 0.7360330000E+00 0.1981541646E-01
|
||||
P 6
|
||||
1 0.1021452400E+02 -0.4231104312E-02
|
||||
2 0.4302814000E+01 -0.1239271521E-01
|
||||
3 0.1806352000E+01 0.1992817257E-01
|
||||
4 0.7360330000E+00 0.2896914815E+00
|
||||
5 0.2843140000E+00 0.5297303463E+00
|
||||
6 0.1012320000E+00 0.3053100645E+00
|
||||
P 1
|
||||
1 0.8731730000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3839810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4007558587E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3550092081E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7891650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2699620000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9235011000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5810631407E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 10
|
||||
1 0.2626549464E+06 0.9469817934E-04
|
||||
2 0.4136487126E+05 0.7230181428E-03
|
||||
3 0.9092113079E+04 0.4010204819E-02
|
||||
4 0.2531625587E+04 0.1661299847E-01
|
||||
5 0.8291555470E+03 0.5610721737E-01
|
||||
6 0.3023237690E+03 0.1547571003E+00
|
||||
7 0.1179546820E+03 0.3256609654E+00
|
||||
8 0.4789520800E+02 0.4078336463E+00
|
||||
9 0.1984551300E+02 0.1767320009E+00
|
||||
10 0.8264736000E+01 0.8340709857E-02
|
||||
S 8
|
||||
1 0.8291555470E+03 -0.4791175455E-03
|
||||
2 0.3023237690E+03 -0.3832727517E-02
|
||||
3 0.1179546820E+03 -0.2330165516E-01
|
||||
4 0.4789520800E+02 -0.8243668432E-01
|
||||
5 0.1984551300E+02 -0.6938927222E-01
|
||||
6 0.8264736000E+01 0.3342967948E+00
|
||||
7 0.3409966000E+01 0.6404402164E+00
|
||||
8 0.1370094000E+01 0.1617931122E+00
|
||||
S 6
|
||||
1 0.1984551300E+02 0.3430895643E-03
|
||||
2 0.8264736000E+01 -0.8393838675E-02
|
||||
3 0.3409966000E+01 -0.1660778734E+00
|
||||
4 0.1370094000E+01 -0.6533926298E-01
|
||||
5 0.5235190000E+00 0.6731960913E+00
|
||||
6 0.1839030000E+00 0.4881561023E+00
|
||||
S 1
|
||||
1 0.9818890000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1798350000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5591472248E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.1008265931E+04 0.1148883642E-02
|
||||
2 0.2418859760E+03 0.9636948148E-02
|
||||
3 0.7656584300E+02 0.4831526434E-01
|
||||
4 0.2862304100E+02 0.1578096198E+00
|
||||
5 0.1168512900E+02 0.3325356636E+00
|
||||
6 0.4938166000E+01 0.4256516030E+00
|
||||
7 0.2083386000E+01 0.2159067242E+00
|
||||
8 0.8544110000E+00 0.1613710801E-01
|
||||
P 7
|
||||
1 0.2862304100E+02 -0.1654777361E-02
|
||||
2 0.1168512900E+02 -0.5541584090E-02
|
||||
3 0.4938166000E+01 -0.1816572884E-01
|
||||
4 0.2083386000E+01 0.3517217425E-01
|
||||
5 0.8544110000E+00 0.3217839172E+00
|
||||
6 0.3322960000E+00 0.5169492920E+00
|
||||
7 0.1188900000E+00 0.2783093123E+00
|
||||
P 1
|
||||
1 0.1146462000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5018840000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5091067256E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4374047397E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9770110000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3281510000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1102168000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.7268856502E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 10
|
||||
1 0.2990256150E+06 0.9299436871E-04
|
||||
2 0.4713052108E+05 0.7087545274E-03
|
||||
3 0.1037643520E+05 0.3922540292E-02
|
||||
4 0.2892592488E+04 0.1624301119E-01
|
||||
5 0.9476686840E+03 0.5494072409E-01
|
||||
6 0.3454531910E+03 0.1521624625E+00
|
||||
7 0.1347766830E+03 0.3221453332E+00
|
||||
8 0.5478467300E+02 0.4085599424E+00
|
||||
9 0.2276903100E+02 0.1824207417E+00
|
||||
10 0.9534331000E+01 0.9487274371E-02
|
||||
S 8
|
||||
1 0.3454531910E+03 -0.3650076520E-02
|
||||
2 0.1347766830E+03 -0.2138587203E-01
|
||||
3 0.5478467300E+02 -0.8115985893E-01
|
||||
4 0.2276903100E+02 -0.7278544777E-01
|
||||
5 0.9534331000E+01 0.3303352598E+00
|
||||
6 0.3964716000E+01 0.6423879719E+00
|
||||
7 0.1607766000E+01 0.1687943136E+00
|
||||
8 0.6196300000E+00 -0.6121021884E-02
|
||||
S 7
|
||||
1 0.5478467300E+02 0.1728403546E-02
|
||||
2 0.2276903100E+02 0.7194724128E-03
|
||||
3 0.9534331000E+01 -0.1326766098E-01
|
||||
4 0.3964716000E+01 -0.1871364295E+00
|
||||
5 0.1607766000E+01 -0.5515554141E-01
|
||||
6 0.6196300000E+00 0.6829078411E+00
|
||||
7 0.2186490000E+00 0.4799972716E+00
|
||||
S 1
|
||||
1 0.1304016000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2342860000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7715473000E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.1148224808E+04 0.1148223862E-02
|
||||
2 0.2756092380E+03 0.9647493895E-02
|
||||
3 0.8726087500E+02 0.4864166650E-01
|
||||
4 0.3265458500E+02 0.1592381934E+00
|
||||
5 0.1336326600E+02 0.3364577611E+00
|
||||
6 0.5670084000E+01 0.4266445575E+00
|
||||
7 0.2405322000E+01 0.2079075353E+00
|
||||
8 0.9929110000E+00 0.1433101806E-01
|
||||
P 8
|
||||
1 0.8726087500E+02 -0.1269993554E-03
|
||||
2 0.3265458500E+02 -0.2059609879E-02
|
||||
3 0.1336326600E+02 -0.6889434796E-02
|
||||
4 0.5670084000E+01 -0.2079461888E-01
|
||||
5 0.2405322000E+01 0.4693289098E-01
|
||||
6 0.9929110000E+00 0.3428148752E+00
|
||||
7 0.3888750000E+00 0.5067090368E+00
|
||||
8 0.1400750000E+00 0.2593551961E+00
|
||||
P 1
|
||||
1 0.1541579000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6945560000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5045581600E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3622871340E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1196375000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3950770000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1304650000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.9100606152E+00 0.1000000000E+01
|
||||
$END
|
1453
data/basis/3zapa-nr-cv
Normal file
1453
data/basis/3zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1283
data/basis/4zapa-nr
Normal file
1283
data/basis/4zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2042
data/basis/4zapa-nr-cv
Normal file
2042
data/basis/4zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1625
data/basis/5zapa-nr
Normal file
1625
data/basis/5zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2636
data/basis/5zapa-nr-cv
Normal file
2636
data/basis/5zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
2000
data/basis/6zapa-nr
Normal file
2000
data/basis/6zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2479
data/basis/7zapa-nr
Normal file
2479
data/basis/7zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
S 1
|
||||
1 0.040680 1.00000000
|
||||
S 1
|
||||
1 0.139013 1.00000000
|
||||
P 1
|
||||
1 0.166430 1.00000000
|
||||
P 1
|
||||
1 0.740212 1.00000000
|
||||
! Obtained from
|
||||
! https://pseudopotentiallibrary.org
|
||||
|
||||
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 0.073591 1.00000000
|
||||
S 1
|
||||
1 0.036796 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 0.063647 1.00000000
|
||||
P 1
|
||||
1 0.031823 1.00000000
|
||||
D 1
|
||||
1 0.093145 1.00000000
|
||||
D 1
|
||||
1 0.046573 1.00000000
|
||||
$DATA
|
||||
|
||||
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 0.041150 1.00000000
|
||||
S 1
|
||||
1 0.020575 1.00000000
|
||||
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 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
|
||||
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 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
|
||||
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 0.910504 1.00000000
|
||||
S 1
|
||||
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 0.038365 1.00000000
|
||||
1 0.479550 1.00000000
|
||||
P 1
|
||||
1 0.019183 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 0.196017 1.00000000
|
||||
1 1.034207 1.00000000
|
||||
D 1
|
||||
1 0.098008 1.00000000
|
||||
1 0.013386 1.00000000
|
||||
D 1
|
||||
1 0.006693 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 0.062950 1.00000000
|
||||
S 1
|
||||
1 0.030399 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 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
|
||||
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 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
|
||||
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
|
||||
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 0.086279 1.00000000
|
||||
1 1.383790 1.00000000
|
||||
S 1
|
||||
1 0.052598 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 0.079370 1.00000000
|
||||
P 1
|
||||
1 0.025699 1.00000000
|
||||
D 1
|
||||
1 0.274454 1.00000000
|
||||
D 1
|
||||
1 0.082112 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
|
||||
1 0.701508 1.00000000
|
||||
S 1
|
||||
1 0.111116 1.00000000
|
||||
1 0.066369 1.00000000
|
||||
S 1
|
||||
1 0.070425 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 0.110006 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
|
||||
1 0.026432 1.00000000
|
||||
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
|
||||
1 0.006700 1.00000000
|
||||
P 1
|
||||
1 0.132347 1.00000000
|
||||
1 0.563426 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
|
||||
1 0.261483 1.00000000
|
||||
P 1
|
||||
1 0.633351 1.000000
|
||||
1 0.076223 1.00000000
|
||||
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
|
||||
1 0.027633 1.00000000
|
||||
P 1
|
||||
1 0.205249 1.00000000
|
||||
P 1
|
||||
1 0.102624 1.00000000
|
||||
1 0.005400 1.00000000
|
||||
D 1
|
||||
1 0.745011 1.00000000
|
||||
1 1.493098 1.00000000
|
||||
D 1
|
||||
1 0.372505 1.00000000
|
||||
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
|
||||
@ -1522,6 +1296,20 @@ 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
|
||||
@ -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
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2866
data/basis/aug-cc-pvtz_ecp_ccecp
Normal file
2866
data/basis/aug-cc-pvtz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
3060
data/basis/cc-pcv5z_ecp_ccecp
Normal file
3060
data/basis/cc-pcv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
1502
data/basis/cc-pcvdz_ecp_ccecp
Normal file
1502
data/basis/cc-pcvdz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1019
data/basis/cc-pv5z_ecp_bfd
Normal file
1019
data/basis/cc-pv5z_ecp_bfd
Normal file
File diff suppressed because it is too large
Load Diff
4156
data/basis/cc-pv5z_ecp_ccecp
Normal file
4156
data/basis/cc-pv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
3370
data/basis/cc-pvqz_ecp_ccecp
Normal file
3370
data/basis/cc-pvqz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
2654
data/basis/cc-pvtz_ecp_ccecp
Normal file
2654
data/basis/cc-pvtz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
433
data/pseudo/ccecp
Normal file
433
data/pseudo/ccecp
Normal file
@ -0,0 +1,433 @@
|
||||
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
|
||||
|
||||
He GEN 0 1
|
||||
3
|
||||
2.000000 1 32.000000
|
||||
64.00000 3 32.000000
|
||||
-27.70084 2 33.713355
|
||||
1
|
||||
0.000000 2 1.0000000
|
||||
|
||||
Li GEN 2 1
|
||||
3
|
||||
1.000 1 15.0000000000000
|
||||
15.0000000000000 3 15.0479971422127
|
||||
-1.24272969818004 2 1.80605426846072
|
||||
1
|
||||
6.75286789026804 2 1.33024777689591
|
||||
|
||||
Be GEN 2 1
|
||||
4
|
||||
2 1 17.94900205362972
|
||||
35.89800410725944 3 24.13200289331664
|
||||
-12.77499846818315 2 20.13800265282147
|
||||
-2.96001382478467 2 4.333170937885760
|
||||
1
|
||||
12.66391859014478 2 2.487403700772570
|
||||
|
||||
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 12.08758490486192
|
||||
84.61309433403344 3 12.83806306400466
|
||||
-53.02751706539332 2 12.31234562699041
|
||||
1
|
||||
78.90177172847011 2 14.78076492090162
|
||||
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.000 1 14.79351199705315
|
||||
118.34809597642520 3 16.58203947626090
|
||||
-70.27885884380557 2 16.08073529218220
|
||||
1
|
||||
81.62205749824426 2 16.55441468334002
|
||||
|
||||
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 10 2
|
||||
3
|
||||
3.000000 1 5.073893
|
||||
15.221680 3 8.607001
|
||||
-11.165685 2 3.027490
|
||||
2
|
||||
14.879513 2 7.863954
|
||||
20.746863 2 2.061358
|
||||
2
|
||||
7.786227 2 3.125175
|
||||
7.109015 2 1.414930
|
||||
|
||||
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 10 2
|
||||
3
|
||||
5.000000 1 5.872694
|
||||
29.363469 3 9.891298
|
||||
-17.011136 2 4.692469
|
||||
2
|
||||
15.259383 2 12.091334
|
||||
31.707918 2 3.044535
|
||||
2
|
||||
7.747190 2 4.310884
|
||||
13.932528 2 2.426903
|
||||
|
||||
S GEN 10 2
|
||||
3
|
||||
6.000000 1 6.151144
|
||||
36.906864 3 11.561575
|
||||
-19.819533 2 5.390961
|
||||
2
|
||||
15.925748 2 16.117687
|
||||
38.515895 2 3.608629
|
||||
2
|
||||
8.062221 2 6.228956
|
||||
18.737525 2 2.978074
|
||||
|
||||
Cl GEN 10 2
|
||||
3
|
||||
7.000000 1 7.944352
|
||||
55.610463 3 12.801261
|
||||
-22.860784 2 6.296744
|
||||
2
|
||||
15.839234 2 17.908432
|
||||
44.469504 2 4.159880
|
||||
2
|
||||
8.321946 2 7.931763
|
||||
24.044745 2 3.610412
|
||||
|
||||
Ar GEN 10 2
|
||||
3
|
||||
8.000000 1 8.317181
|
||||
66.537451 3 13.124648
|
||||
-24.100393 2 6.503132
|
||||
2
|
||||
18.910152 2 27.068139
|
||||
53.040012 2 4.801263
|
||||
2
|
||||
8.015534 2 11.135735
|
||||
28.220208 2 4.126631
|
||||
|
||||
K GEN 10 2
|
||||
4
|
||||
9.000 1 7.27386331637373
|
||||
65.46476984736357 3 11.1729834540799
|
||||
-10.84433558416271 2 7.70617523948938
|
||||
-15.96316084113368 2 5.62491694962345
|
||||
2
|
||||
11.86687269408012 2 11.4425076498453
|
||||
90.07677060151201 2 6.53712447768095
|
||||
2
|
||||
11.53420167311457 2 9.63121897030662
|
||||
27.72023517356577 2 4.50881062128081
|
||||
|
||||
Ca GEN 10 2
|
||||
4
|
||||
10.000 1 7.041331745291820
|
||||
70.41331745291820 3 14.01444871170631
|
||||
-92.87298019372959 2 13.76936244330539
|
||||
-5.753568238854550 2 4.717259669813990
|
||||
2
|
||||
149.3026232361631 2 11.24016734279034
|
||||
23.75932943609596 2 5.353611600469730
|
||||
2
|
||||
99.20411436357747 2 13.06654848325639
|
||||
13.45216129084917 2 4.027484971490170
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
263
data/pseudo/ncsu
263
data/pseudo/ncsu
@ -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
|
||||
|
@ -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
|
||||
)^")" )
|
||||
|
@ -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
|
||||
|
||||
@ -443,22 +484,26 @@ 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 )
|
||||
|
||||
;;
|
||||
|
@ -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
|
||||
|
@ -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 |>
|
||||
|
@ -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
|
||||
|
@ -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)
|
||||
^" )"
|
||||
|
@ -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)
|
||||
|
@ -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 *)
|
||||
|
@ -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
|
||||
let natoms =
|
||||
try
|
||||
if (int_of_string @@ String_ext.strip natoms) <= 0 then
|
||||
raise XYZError
|
||||
int_of_string @@ String_ext.strip natoms
|
||||
with
|
||||
| _ -> raise XYZError
|
||||
end;
|
||||
String.concat "\n" rest
|
||||
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 =
|
||||
|
@ -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 ;
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -20,17 +20,27 @@ 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)
|
||||
|
||||
! 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
|
||||
if (ao_normalized) then
|
||||
norm = 0.d0
|
||||
do j=1,ao_prim_num(i)
|
||||
do k=1,ao_prim_num(i)
|
||||
@ -39,6 +49,9 @@ END_PROVIDER
|
||||
enddo
|
||||
enddo
|
||||
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
|
||||
else
|
||||
ao_coef_normalization_factor(i) = 1.d0
|
||||
endif
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -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
|
||||
|
@ -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), &
|
||||
|
@ -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) ]
|
||||
|
@ -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
|
||||
@ -75,12 +77,12 @@ 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
|
||||
|
||||
endif
|
||||
|
||||
|
||||
if (write_ao_integrals_n_e) then
|
||||
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
|
||||
|
@ -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
|
||||
|
13
src/ao_one_e_ints/screening.irp.f
Normal file
13
src/ao_one_e_ints/screening.irp.f
Normal file
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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)
|
||||
|
15
src/ao_two_e_ints/screening.irp.f
Normal file
15
src/ao_two_e_ints/screening.irp.f
Normal file
@ -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
|
@ -18,8 +18,7 @@ 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
|
||||
|
||||
@ -101,6 +100,7 @@ double precision function ao_two_e_integral(i,j,k,l)
|
||||
|
||||
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
|
||||
@ -357,14 +350,18 @@ 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)
|
||||
|
||||
if (.True.) then
|
||||
! Avoid openMP
|
||||
integral = ao_two_e_integral(1,1,1,1)
|
||||
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')
|
||||
|
||||
@ -419,6 +416,8 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
|
||||
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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]
|
||||
|
32
src/becke_numerical_grid/list_angular_grid
Normal file
32
src/becke_numerical_grid/list_angular_grid
Normal file
@ -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
|
152
src/cas_based_on_top/two_body_dens_rout.irp.f
Normal file
152
src/cas_based_on_top/two_body_dens_rout.irp.f
Normal file
@ -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
|
@ -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
|
||||
|
@ -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. &
|
||||
(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)
|
||||
|
||||
@ -105,11 +110,9 @@ subroutine run_cipsi
|
||||
|
||||
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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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/
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -5,11 +5,12 @@ source $QP_ROOT/quantum_package.rc
|
||||
|
||||
|
||||
function run() {
|
||||
thresh=1.e-7
|
||||
thresh=1.e-5
|
||||
test_exe scf || skip
|
||||
qp set_file $1
|
||||
qp edit --check
|
||||
qp reset --mos
|
||||
qp set scf_utils n_it_scf_max 50
|
||||
qp run scf
|
||||
# qp set_frozen_core
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
@ -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 $TRAVIS ]] && skip
|
||||
run so2.ezfio -41.55800190733211
|
||||
run so2.ezfio -41.55800401346361
|
||||
}
|
||||
|
||||
|
@ -25,7 +25,7 @@
|
||||
!$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)
|
||||
|
@ -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)
|
||||
!$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
|
||||
|
||||
allocate(keys(1), values(1))
|
||||
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
|
||||
@ -51,8 +51,8 @@
|
||||
l = ll(1)
|
||||
j = jj(1)
|
||||
|
||||
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
|
||||
< ao_integrals_threshold) then
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
if (ao_two_e_integral_zero(i,k,j,l)) then
|
||||
cycle
|
||||
endif
|
||||
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
|
||||
|
@ -26,7 +26,7 @@
|
||||
!$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)
|
||||
|
@ -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)
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
|
||||
enddo
|
||||
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
|
||||
|
||||
|
||||
|
@ -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
|
||||
|
@ -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'
|
||||
|
@ -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
|
||||
|
@ -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), &
|
||||
@ -239,57 +246,54 @@ 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)
|
||||
|
||||
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
|
||||
|
||||
! 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
|
||||
|
||||
if (rcond > 1.d-12) then
|
||||
|
||||
! Compute extrapolated Fock matrix
|
||||
|
||||
|
||||
@ -308,8 +312,4 @@ END_DOC
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
else
|
||||
dim_DIIS = 0
|
||||
endif
|
||||
|
||||
end
|
||||
|
@ -17,7 +17,7 @@ program molden
|
||||
|
||||
write(i_unit_output,'(A)') '[Molden Format]'
|
||||
|
||||
write(i_unit_output,'(A)') '[Atoms] AU'
|
||||
write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
|
||||
do i = 1, nucl_num
|
||||
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
|
||||
trim(element_name(int(nucl_charge(i)))), &
|
||||
|
@ -2,6 +2,8 @@
|
||||
BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! 12 12
|
||||
! 1 2 1 2 == <ij|kl>
|
||||
! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
|
||||
!
|
||||
! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}>
|
||||
|
@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output)
|
||||
x(i,2) = pt2_rev(i)
|
||||
enddo
|
||||
do ifit=2,N_data
|
||||
call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1))
|
||||
call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1),1.d-10)
|
||||
ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
|
||||
output(ifit) = ab(1)
|
||||
enddo
|
||||
|
@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
||||
P_new(0,1) = 0.d0
|
||||
P_new(0,2) = 0.d0
|
||||
P_new(0,3) = 0.d0
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
|
||||
if (fact_k < thresh) then
|
||||
|
@ -89,7 +89,7 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
|
||||
|
||||
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.
|
||||
@ -112,6 +112,7 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
|
||||
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(:,:)
|
||||
@ -119,6 +120,7 @@ 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
|
||||
@ -129,13 +131,14 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
|
||||
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
|
||||
@ -143,12 +146,6 @@ subroutine ortho_canonical_complex(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)
|
||||
@ -229,7 +226,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
|
||||
! 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.
|
||||
@ -256,7 +253,9 @@ 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
|
||||
@ -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)
|
||||
@ -340,13 +344,14 @@ 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(:)
|
||||
@ -375,7 +380,7 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
|
||||
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
|
||||
@ -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)
|
||||
@ -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)
|
||||
|
@ -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
|
@ -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)
|
||||
|
54
src/utils/shank.irp.f
Normal file
54
src/utils/shank.irp.f
Normal file
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user