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Merge pull request #108 from QuantumPackage/dev

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Dev
This commit is contained in:
Emmanuel Giner 2020-05-26 16:38:49 +02:00 committed by GitHub
commit 8f70c96fac
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GPG Key ID: 4AEE18F83AFDEB23
73 changed files with 33186 additions and 5626 deletions
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2
bin/qp_convert_output_to_ezfio
View File

@ -335,7 +335,7 @@ def write_ezfio(res, filename):
def get_full_path(file_path): def get_full_path(file_path):
file_path = os.path.expanduser(file_path) file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(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 return file_path

2
bin/qp_reset
View File

@ -112,7 +112,7 @@ qp_edit --check ${ezfio}
if [[ $mos -eq 1 ]] ; then if [[ $mos -eq 1 ]] ; then
qp set mo_two_e_ints io_mo_two_e_integrals None 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_kinetic None
qp set mo_one_e_ints io_mo_integrals_pseudo None qp set mo_one_e_ints io_mo_integrals_pseudo None
qp set mo_one_e_ints io_mo_one_e_integrals None qp set mo_one_e_ints io_mo_one_e_integrals None

2
config/gfortran_debug.cfg
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@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [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 # OpenMP flags
################# #################

2
config/travis.cfg
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@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
# OpenMP flags # OpenMP flags

1265
data/basis/aug-cc-pv5z_ecp_ncsu → data/basis/aug-cc-pcv5z_ecp_ccecp
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File diff suppressed because it is too large Load Diff

803
data/basis/aug-cc-pvdz_ecp_ncsu → data/basis/aug-cc-pcvdz_ecp_ccecp
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@ -1,519 +1,195 @@
HYDROGEN ! Obtained from
S 8 ! https://pseudopotentiallibrary.org
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
SODIUM $DATA
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
MAGNESIUM POTASSIUM
S 12 S 13
1 63.931893 -0.00079400 1 33.190598 0.00093460
2 31.602596 0.00747900 2 17.266513 -0.01746080
3 15.621687 -0.13624600 3 8.982438 0.15299840
4 7.722059 -0.03203300 4 4.672871 -0.34050680
5 3.817142 0.21682300 5 2.430935 -0.22863440
6 1.886877 0.45136400 6 1.264628 0.22672980
7 0.932714 0.37759900 7 0.657889 0.54910420
8 0.461056 0.09431900 8 0.342249 0.42310450
9 0.227908 0.00170300 9 0.178046 0.09104080
10 0.112659 0.00048500 10 0.092623 0.00345520
11 0.055689 -0.00015100 11 0.048185 -0.00028370
12 0.027528 0.00003100 12 0.025067 0.00055460
S 12 13 0.013040 0.00000310
1 63.931893 0.00010600 S 13
2 31.602596 -0.00108600 1 33.190598 -0.00013550
3 15.621687 0.02867600 2 17.266513 0.00327580
4 7.722059 0.00578100 3 8.982438 -0.03127550
5 3.817142 -0.05065300 4 4.672871 0.07304500
6 1.886877 -0.11687700 5 2.430935 0.04905170
7 0.932714 -0.16512100 6 1.264628 -0.05320270
8 0.461056 -0.11801600 7 0.657889 -0.13678160
9 0.227908 0.10836500 8 0.342249 -0.16629980
10 0.112659 0.41475500 9 0.178046 -0.15469740
11 0.055689 0.47763300 10 0.092623 0.00178980
12 0.027528 0.17347600 11 0.048185 0.40887000
S 1 12 0.025067 0.56715150
1 0.041150 1.00000000 13 0.013040 0.18420760
S 1
1 0.020575 1.00000000
P 12 P 12
1 28.231094 0.01131700 1 25.955983 0.00005310
2 14.891993 0.08703900 2 12.863527 0.00359740
3 7.855575 0.16268300 3 6.375036 -0.04058580
4 4.143841 0.24138600 4 3.159405 -0.04220760
5 2.185889 0.29006400 5 1.565770 0.20965770
6 1.153064 0.25299100 6 0.775980 0.39509450
7 0.608245 0.13309700 7 0.384568 0.37504360
8 0.320851 0.02894100 8 0.190588 0.15682480
9 0.169250 0.00320900 9 0.094453 0.01966940
10 0.089280 0.00026800 10 0.046810 0.00125380
11 0.047095 0.00025700 11 0.023199 0.00029050
12 0.024843 -0.00003700 12 0.011497 -0.00000980
P 12 P 12
1 28.231094 -0.00182200 1 25.955983 -0.00001130
2 14.891993 -0.01360300 2 12.863527 -0.00050130
3 7.855575 -0.02570000 3 6.375036 0.00601080
4 4.143841 -0.03907600 4 3.159405 0.00570550
5 2.185889 -0.04877900 5 1.565770 -0.03288980
6 1.153064 -0.04599000 6 0.775980 -0.05912520
7 0.608245 -0.03165800 7 0.384568 -0.06798030
8 0.320851 0.04917800 8 0.190588 -0.04852530
9 0.169250 0.18690900 9 0.094453 0.02182800
10 0.089280 0.37939600 10 0.046810 0.27827650
11 0.047095 0.33543100 11 0.023199 0.48640440
12 0.024843 0.18405800 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 P 1
1 0.038365 1.00000000 1 0.479550 1.00000000
P 1 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 D 1
1 0.196017 1.00000000 1 1.034207 1.00000000
D 1 D 1
1 0.098008 1.00000000 1 0.013386 1.00000000
D 1
1 0.006693 1.00000000
ALUMINUM CALCIUM
S 12 S 13
1 78.990577 -0.00048100 1 38.909972 0.00094450
2 39.484884 0.01309500 2 20.573489 -0.01770900
3 19.737241 -0.14615300 3 10.878148 0.14349340
4 9.866021 -0.04520600 4 5.751777 -0.28035140
5 4.931711 0.19070800 5 3.041228 -0.28847700
6 2.465206 0.45320700 6 1.608037 0.17248640
7 1.232278 0.39882400 7 0.850243 0.55290080
8 0.615977 0.10364800 8 0.449563 0.46769880
9 0.307907 0.00224700 9 0.237704 0.09929150
10 0.153913 0.00079000 10 0.125685 0.00665130
11 0.076936 -0.00014000 11 0.066456 -0.00192570
12 0.038458 0.00006400 12 0.035138 0.00096120
S 12 13 0.018579 -0.00024390
1 78.990577 0.00002400 S 13
2 39.484884 -0.00262700 1 38.909972 -0.00018310
3 19.737241 0.03694800 2 20.573489 0.00425520
4 9.866021 0.01070500 3 10.878148 -0.03727720
5 4.931711 -0.05334200 4 5.751777 0.07704740
6 2.465206 -0.14418800 5 3.041228 0.07822310
7 1.232278 -0.21396900 6 1.608037 -0.05175260
8 0.615977 -0.12558500 7 0.850243 -0.17462310
9 0.307907 0.19397000 8 0.449563 -0.25326320
10 0.153913 0.48467400 9 0.237704 -0.16061050
11 0.076936 0.41941400 10 0.125685 0.12654760
12 0.038458 0.11043000 11 0.066456 0.46487670
S 1 12 0.035138 0.47840060
1 0.062950 1.00000000 13 0.018579 0.15642960
S 1
1 0.030399 1.00000000
P 12 P 12
1 33.993368 0.01190800 1 31.519451 -0.00013110
2 17.617051 0.09748500 2 15.831494 0.00581110
3 9.130030 0.18047400 3 7.951795 -0.04461000
4 4.731635 0.26552200 4 3.994003 -0.04239180
5 2.452168 0.30797700 5 2.006096 0.18028850
6 1.270835 0.23506100 6 1.007616 0.40747440
7 0.658610 0.08963100 7 0.506102 0.38646720
8 0.341324 0.01108300 8 0.254203 0.15452190
9 0.176891 0.00157700 9 0.127681 0.01706770
10 0.091674 0.00000700 10 0.064131 0.00315970
11 0.047510 0.00021500 11 0.032211 -0.00022470
12 0.024622 -0.00002200 12 0.016179 0.00016830
P 12 P 12
1 33.993368 -0.00218300 1 31.519451 0.00002060
2 17.617051 -0.01736200 2 15.831494 -0.00124550
3 9.130030 -0.03229200 3 7.951795 0.01011140
4 4.731635 -0.04981000 4 3.994003 0.00894270
5 2.452168 -0.05992600 5 2.006096 -0.04458680
6 1.270835 -0.05255300 6 1.007616 -0.09627520
7 0.658610 0.00198900 7 0.506102 -0.11300730
8 0.341324 0.13005200 8 0.254203 -0.06533320
9 0.176891 0.28008900 9 0.127681 0.14680910
10 0.091674 0.37433900 10 0.064131 0.44119800
11 0.047510 0.27285700 11 0.032211 0.42763180
12 0.024622 0.08514500 12 0.016179 0.12519670
P 1 D 11
1 0.053015 1.00000000 1 28.997930 0.00227830
P 1 2 13.712713 0.01197270
1 0.014456 1.00000000 3 6.484549 0.02273230
D 1 4 3.066452 0.06997740
1 0.189387 1.00000000 5 1.450082 0.12588700
D 1 6 0.685723 0.17597110
1 0.053602 1.00000000 7 0.324269 0.20962750
8 0.153342 0.25661550
SILICON 9 0.072513 0.28874140
S 12 10 0.034291 0.22477940
1 96.651837 -0.00044000 11 0.016216 0.08294810
2 48.652547 0.01867100
3 24.490692 -0.15435300
4 12.328111 -0.05773800
5 6.205717 0.16808700
6 3.123831 0.45342800
7 1.572472 0.41767500
8 0.791550 0.11190100
9 0.398450 0.00333700
10 0.200572 0.00099500
11 0.100964 -0.00003800
12 0.050823 0.00006900
S 12
1 96.651837 -0.00000400
2 48.652547 -0.00442100
3 24.490692 0.04336200
4 12.328111 0.01585300
5 6.205717 -0.05170600
6 3.123831 -0.16289500
7 1.572472 -0.25021800
8 0.791550 -0.12421600
9 0.398450 0.24632500
10 0.200572 0.50589900
11 0.100964 0.38631400
12 0.050823 0.08770100
S 1 S 1
1 0.086279 1.00000000 1 1.383790 1.00000000
S 1 S 1
1 0.052598 1.00000000 1 0.701508 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
S 1 S 1
1 0.111116 1.00000000 1 0.066369 1.00000000
S 1 S 1
1 0.070425 1.00000000 1 0.026432 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
S 1 S 1
1 0.138193 1.00000000 1 0.006700 1.00000000
S 1
1 0.091639 1.00000000
P 12
1 55.148271 0.01344700
2 29.056588 0.10167000
3 15.309371 0.18519200
4 8.066220 0.27583600
5 4.249940 0.31707300
6 2.239213 0.21706600
7 1.179799 0.06576500
8 0.621614 0.00651700
9 0.327517 0.00111100
10 0.172562 0.00022200
11 0.090920 0.00018100
12 0.047904 0.00000800
P 12
1 55.148271 0.00354200
2 29.056588 0.02579700
3 15.309371 0.04726000
4 8.066220 0.07559400
5 4.249940 0.09198000
6 2.239213 0.06206700
7 1.179799 -0.07125300
8 0.621614 -0.25020600
9 0.327517 -0.34929500
10 0.172562 -0.31270000
11 0.090920 -0.15589800
12 0.047904 -0.03041800
P 1 P 1
1 0.132347 1.00000000 1 0.563426 1.00000000
P 1 P 1
1 0.043576 1.00000000 1 0.261483 1.00000000
D 1
1 0.480399 1.00000000
D 1
1 0.145431 1.00000000
CHLORINE
S 10
1 15.583847 0.002501
2 8.858485 -0.010046
3 5.035519 0.085810
4 2.862391 -0.290136
5 1.627098 -0.140314
6 0.924908 0.146839
7 0.525755 0.392484
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
1 0.648040 1.000000
S 1
1 0.151979 1.000000
P 10
1 7.682894 -0.004609
2 4.507558 -0.001798
3 2.644587 -0.068614
4 1.551581 0.062352
5 0.910313 0.166337
6 0.534081 0.282292
7 0.313346 0.275967
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1 P 1
1 0.633351 1.000000 1 0.076223 1.00000000
P 1 P 1
1 0.405005 1.000000 1 0.027633 1.00000000
D 1
1 0.633222 1.000000
D 1
1 0.211734 1.000000
ARGON
S 12
1 400.805381 0.00009200
2 194.251428 -0.00125400
3 94.144487 0.02887900
4 45.627384 -0.17710600
5 22.113437 -0.07716500
6 10.717338 0.21018700
7 5.194187 0.55436900
8 2.517377 0.35907000
9 1.220054 0.04076900
10 0.591302 0.00508700
11 0.286576 -0.00064400
12 0.138890 0.00053300
S 12
1 400.805381 0.00001900
2 194.251428 0.00011400
3 94.144487 -0.00869300
4 45.627384 0.06117500
5 22.113437 0.02679200
6 10.717338 -0.07778000
7 5.194187 -0.29074700
8 2.517377 -0.32003600
9 1.220054 0.12393300
10 0.591302 0.53916300
11 0.286576 0.45626000
12 0.138890 0.13189200
S 1
1 0.200844 1.00000000
S 1
1 0.100422 1.00000000
P 12
1 71.845693 0.01423900
2 38.318786 0.10317800
3 20.437263 0.18518400
4 10.900182 0.27635700
5 5.813595 0.31813000
6 3.100671 0.21149400
7 1.653738 0.06192600
8 0.882019 0.00582100
9 0.470423 0.00083800
10 0.250899 -0.00004700
11 0.133817 0.00007700
12 0.071371 -0.00001800
P 12
1 71.845693 0.00414500
2 38.318786 0.02880000
3 20.437263 0.05191600
4 10.900182 0.08435600
5 5.813595 0.10330300
6 3.100671 0.05976300
7 1.653738 -0.09852400
8 0.882019 -0.27287100
9 0.470423 -0.34211200
10 0.250899 -0.28931700
11 0.133817 -0.14332900
12 0.071371 -0.03249500
P 1 P 1
1 0.205249 1.00000000 1 0.005400 1.00000000
P 1
1 0.102624 1.00000000
D 1 D 1
1 0.745011 1.00000000 1 1.493098 1.00000000
D 1 D 1
1 0.372505 1.00000000 1 0.050522 1.00000000
D 1
1 0.008800 1.00000000
SCANDIUM SCANDIUM
S 13 S 13
@ -640,6 +316,20 @@ F 1
1 0.083742 1.00000000 1 0.083742 1.00000000
F 1 F 1
1 0.280673 1.00000000 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 TITANIUM
S 13 S 13
@ -766,6 +456,20 @@ F 1
1 0.146931 1.00000000 1 0.146931 1.00000000
F 1 F 1
1 0.499717 1.00000000 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 VANADIUM
S 13 S 13
@ -892,6 +596,20 @@ F 1
1 0.308388 1.00000000 1 0.308388 1.00000000
F 1 F 1
1 1.138450 1.00000000 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 CHROMIUM
S 13 S 13
@ -1018,6 +736,20 @@ F 1
1 0.311720 1.00000000 1 0.311720 1.00000000
F 1 F 1
1 1.112997 1.00000000 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 MANGANESE
S 13 S 13
@ -1144,6 +876,20 @@ F 1
1 0.373591 1.00000000 1 0.373591 1.00000000
F 1 F 1
1 1.357898 1.00000000 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 IRON
S 13 S 13
@ -1270,6 +1016,20 @@ F 1
1 0.463696 1.00000000 1 0.463696 1.00000000
F 1 F 1
1 1.696126 1.00000000 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 COBALT
S 13 S 13
@ -1396,6 +1156,20 @@ F 1
1 0.557444 1.00000000 1 0.557444 1.00000000
F 1 F 1
1 2.012568 1.00000000 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 NICKEL
S 13 S 13
@ -1522,6 +1296,20 @@ F 1
1 0.650562 1.00000000 1 0.650562 1.00000000
F 1 F 1
1 2.317543 1.00000000 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 COPPER
S 13 S 13
@ -1648,6 +1436,20 @@ F 1
1 0.771675 1.00000000 1 0.771675 1.00000000
F 1 F 1
1 2.739578 1.00000000 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 ZINC
S 13 S 13
@ -1774,4 +1576,19 @@ F 1
1 0.893402 1.00000000 1 0.893402 1.00000000
F 1 F 1
1 3.171936 1.00000000 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

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data/pseudo/ccecp Normal file
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@ -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
View File

@ -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

5
ocaml/Generic_input_of_rst.ml
View File

@ -1,6 +1,7 @@
open Sexplib open Sexplib
open Sexplib.Std open Sexplib.Std
open Qptypes open Qptypes
open Qputils
let fail_msg str (ex,range) = let fail_msg str (ex,range) =
@ -25,7 +26,7 @@ let fail_msg str (ex,range) =
in in
let str = String_ext.tr str ~target:'(' ~replacement:' ' let str = String_ext.tr str ~target:'(' ~replacement:' '
|> String_ext.split ~on:')' |> String_ext.split ~on:')'
|> List.map String_ext.strip |> list_map String_ext.strip
|> List.filter (fun x -> |> List.filter (fun x ->
match String_ext.substr_index ~pos:0 ~pattern:"##" x with match String_ext.substr_index ~pos:0 ~pattern:"##" x with
| None -> false | None -> false
@ -48,7 +49,7 @@ let of_rst t_of_sexp s =
Rst_string.to_string s Rst_string.to_string s
|> String_ext.split ~on:'\n' |> String_ext.split ~on:'\n'
|> List.filter (fun line -> String.contains line '=') |> List.filter (fun line -> String.contains line '=')
|> List.map (fun line -> |> list_map (fun line ->
"("^( "("^(
String_ext.tr ~target:'=' ~replacement:' ' line String_ext.tr ~target:'=' ~replacement:' ' line
)^")" ) )^")" )

93
ocaml/Input_ao_basis.ml
View File

@ -13,6 +13,8 @@ module Ao_basis : sig
ao_coef : AO_coef.t array; ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array; ao_expo : AO_expo.t array;
ao_cartesian : bool; ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp] } [@@deriving sexp]
;; ;;
val read : unit -> t option val read : unit -> t option
@ -34,6 +36,8 @@ end = struct
ao_coef : AO_coef.t array; ao_coef : AO_coef.t array;
ao_expo : AO_expo.t array; ao_expo : AO_expo.t array;
ao_cartesian : bool; ao_cartesian : bool;
ao_normalized : bool;
primitives_normalized : bool;
} [@@deriving sexp] } [@@deriving sexp]
;; ;;
@ -107,6 +111,24 @@ end = struct
Ezfio.get_ao_basis_ao_cartesian () 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 to_long_basis b =
let ao_num = AO_number.to_int b.ao_num in let ao_num = AO_number.to_int b.ao_num in
let gto_array = Array.init (AO_number.to_int b.ao_num) let gto_array = Array.init (AO_number.to_int b.ao_num)
@ -169,6 +191,8 @@ end = struct
ao_coef ; ao_coef ;
ao_expo ; ao_expo ;
ao_cartesian ; ao_cartesian ;
ao_normalized ;
primitives_normalized ;
} = b } = b
in in
write_md5 b ; write_md5 b ;
@ -178,14 +202,14 @@ end = struct
in in
let ao_prim_num = let ao_prim_num =
Array.to_list ao_prim_num Array.to_list ao_prim_num
|> List.map AO_prim_number.to_int |> list_map AO_prim_number.to_int
in in
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
let ao_nucl = let ao_nucl =
Array.to_list ao_nucl Array.to_list ao_nucl
|> List.map Nucl_number.to_int |> list_map Nucl_number.to_int
in in
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
@ -193,25 +217,27 @@ end = struct
let ao_power = let ao_power =
let l = Array.to_list ao_power in let l = Array.to_list ao_power in
List.concat [ 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.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.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.z) l) ]
in in
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_cartesian(ao_cartesian); 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 = let ao_coef =
Array.to_list ao_coef Array.to_list ao_coef
|> List.map AO_coef.to_float |> list_map AO_coef.to_float
in in
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
let ao_expo = let ao_expo =
Array.to_list ao_expo Array.to_list ao_expo
|> List.map AO_expo.to_float |> list_map AO_expo.to_float
in in
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
@ -233,6 +259,8 @@ end = struct
ao_coef = read_ao_coef () ; ao_coef = read_ao_coef () ;
ao_expo = read_ao_expo () ; ao_expo = read_ao_expo () ;
ao_cartesian = read_ao_cartesian () ; ao_cartesian = read_ao_cartesian () ;
ao_normalized = read_ao_normalized () ;
primitives_normalized = read_primitives_normalized () ;
} }
in in
to_md5 result to_md5 result
@ -271,8 +299,8 @@ end = struct
| Some (s', g', n') -> | Some (s', g', n') ->
if s <> s' || n <> n' then find2 (s,g,n) a (i+1) if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
else else
let 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 and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc
in in
if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
in in
@ -286,14 +314,14 @@ end = struct
let of_long_basis long_basis name ao_cartesian = let of_long_basis long_basis name ao_cartesian =
let ao_num = List.length long_basis |> AO_number.of_int in let ao_num = List.length long_basis |> AO_number.of_int in
let ao_prim_num = 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 |> AO_prim_number.of_int ) long_basis
|> Array.of_list |> Array.of_list
and ao_nucl = and ao_nucl =
List.map (fun (_,_,n) -> n) long_basis list_map (fun (_,_,n) -> n) long_basis
|> Array.of_list |> Array.of_list
and ao_power = and ao_power =
List.map (fun (x,_,_) -> x) long_basis list_map (fun (x,_,_) -> x) long_basis
|> Array.of_list |> Array.of_list
in in
let ao_prim_num_max = Array.fold_left (fun s x -> let ao_prim_num_max = Array.fold_left (fun s x ->
@ -303,15 +331,15 @@ end = struct
in in
let gtos = let gtos =
List.map (fun (_,x,_) -> x) long_basis list_map (fun (_,x,_) -> x) long_basis
in in
let create_expo_coef ec = let create_expo_coef ec =
let coefs = let coefs =
begin match ec with begin match ec with
| `Coefs -> List.map (fun x-> | `Coefs -> list_map (fun x->
List.map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos
| `Expos -> List.map (fun x-> | `Expos -> list_map (fun x->
List.map (fun (prim,_) -> AO_expo.to_float list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc ) gtos prim.GaussianPrimitive.expo) x.Gto.lc ) gtos
end end
in in
@ -340,7 +368,10 @@ end = struct
in in
{ ao_basis = name ; { ao_basis = name ;
ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ; 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 = let reorder b =
@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
ao_cartesian = %s ao_cartesian = %s
Use normalized primitive functions ::
primitives_normalized = %s
Use normalized basis functions ::
ao_normalized = %s
Basis set (read-only) :: Basis set (read-only) ::
%s %s
@ -407,9 +446,11 @@ Basis set (read-only) ::
" (AO_basis_name.to_string b.ao_basis) " (AO_basis_name.to_string b.ao_basis)
(string_of_bool b.ao_cartesian) (string_of_bool b.ao_cartesian)
(string_of_bool b.primitives_normalized)
(string_of_bool b.ao_normalized)
(Basis.to_string short_basis (Basis.to_string short_basis
|> String_ext.split ~on:'\n' |> String_ext.split ~on:'\n'
|> List.map (fun x-> " "^x) |> list_map (fun x-> " "^x)
|> String.concat "\n" |> String.concat "\n"
) print_sym ) print_sym
@ -443,22 +484,26 @@ ao_power = %s
ao_coef = %s ao_coef = %s
ao_expo = %s ao_expo = %s
ao_cartesian = %s ao_cartesian = %s
ao_normalized = %s
primitives_normalized = %s
md5 = %s md5 = %s
" "
(AO_basis_name.to_string b.ao_basis) (AO_basis_name.to_string b.ao_basis)
(AO_number.to_string b.ao_num) (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) |> String.concat ", " )
(AO_prim_number.to_string b.ao_prim_num_max) (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 ", ") 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 ", ") "("^(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 ", ") |> 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 ", ") |> String.concat ", ")
(b.ao_cartesian |> string_of_bool) (b.ao_cartesian |> string_of_bool)
(b.ao_normalized |> string_of_bool)
(b.primitives_normalized |> string_of_bool)
(to_md5 b |> MD5.to_string ) (to_md5 b |> MD5.to_string )
;; ;;

12
ocaml/Input_determinants_by_hand.ml
View File

@ -377,7 +377,7 @@ end = struct
(coefs_string i) (coefs_string i)
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i) (Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|> String_ext.split ~on:'\n' |> String_ext.split ~on:'\n'
|> List.map (fun x -> " "^x) |> list_map (fun x -> " "^x)
|> String.concat "\n" |> String.concat "\n"
) )
) )
@ -427,7 +427,7 @@ psi_det = %s
(b.n_det |> Det_number.to_string) (b.n_det |> Det_number.to_string)
(b.n_states |> States_number.to_string) (b.n_states |> States_number.to_string)
(b.expected_s2 |> Positive_float.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 (b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
|> String.concat ", ") |> String.concat ", ")
(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list (b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
@ -457,7 +457,7 @@ psi_det = %s
else else
( (String.contains line '=') && (line.[0] = ' ') ) ( (String.contains line '=') && (line.[0] = ' ') )
) )
|> List.map (fun line -> |> list_map (fun line ->
"("^( "("^(
String_ext.tr line ~target:'=' ~replacement:' ' String_ext.tr line ~target:'=' ~replacement:' '
|> String.trim |> String.trim
@ -468,7 +468,7 @@ psi_det = %s
(* Handle determinant coefs *) (* Handle determinant coefs *)
let dets = match ( dets let dets = match ( dets
|> String_ext.split ~on:'\n' |> String_ext.split ~on:'\n'
|> List.map String.trim |> list_map String.trim
) with ) with
| _::lines -> lines | _::lines -> lines
| _ -> failwith "Error in determinants" | _ -> failwith "Error in determinants"
@ -481,7 +481,7 @@ psi_det = %s
| ""::c::tail -> | ""::c::tail ->
let c = let c =
String_ext.split ~on:'\t' 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 |> Array.of_list
in in
read_coefs (c::accu) tail read_coefs (c::accu) tail
@ -499,7 +499,7 @@ psi_det = %s
let i = let i =
i-1 i-1
in 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 " " |> String.concat " "
in in
let rec build_result = function let rec build_result = function

4
ocaml/Input_mo_basis.ml
View File

@ -257,9 +257,9 @@ mo_coef = %s
" "
(MO_label.to_string b.mo_label) (MO_label.to_string b.mo_label)
(MO_number.to_string b.mo_num) (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 ", " ) (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 ", " ) (MO_occ.to_string) |> String.concat ", " )
(b.mo_coef |> Array.map (b.mo_coef |> Array.map
(fun x-> Array.map MO_coef.to_string x |> (fun x-> Array.map MO_coef.to_string x |>

22
ocaml/Input_nuclei_by_hand.ml
View File

@ -50,7 +50,7 @@ end = struct
in in
let labels = let labels =
Array.to_list labels Array.to_list labels
|> List.map Element.to_string |> list_map Element.to_string
in in
Ezfio.ezfio_array_of_list ~rank:1 Ezfio.ezfio_array_of_list ~rank:1
~dim:[| nucl_num |] ~data:labels ~dim:[| nucl_num |] ~data:labels
@ -70,7 +70,7 @@ end = struct
in in
let charges = let charges =
Array.to_list charges Array.to_list charges
|> List.map Charge.to_float |> list_map Charge.to_float
in in
Ezfio.ezfio_array_of_list ~rank:1 Ezfio.ezfio_array_of_list ~rank:1
~dim:[| nucl_num |] ~data:charges ~dim:[| nucl_num |] ~data:charges
@ -101,9 +101,9 @@ end = struct
in in
let coord = Array.to_list coord in let coord = Array.to_list coord in
let coord = let coord =
(List.map (fun x-> x.Point3d.x) coord) @ (list_map (fun x-> x.Point3d.x) coord) @
(List.map (fun x-> x.Point3d.y) coord) @ (list_map (fun x-> x.Point3d.y) coord) @
(List.map (fun x-> x.Point3d.z) coord) (list_map (fun x-> x.Point3d.z) coord)
in in
Ezfio.ezfio_array_of_list ~rank:2 Ezfio.ezfio_array_of_list ~rank:2
~dim:[| nucl_num ; 3 |] ~data:coord ~dim:[| nucl_num ; 3 |] ~data:coord
@ -159,11 +159,11 @@ nucl_charge = %s
nucl_coord = %s nucl_coord = %s
" "
(Nucl_number.to_string b.nucl_num) (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 ", " ) (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 ", " ) (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" ) (Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" )
;; ;;
@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) ::
let result = let result =
{ nucl_num = List.length atom_list { nucl_num = List.length atom_list
|> Nucl_number.of_int ~max:nmax; |> 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 ; 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 ; 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 ; x.Atom.coord ) atom_list |> Array.of_list ;
} }
in Some result in Some result

3
ocaml/Long_basis.ml
View File

@ -1,4 +1,5 @@
open Qptypes open Qptypes
open Qputils
open Sexplib.Std open Sexplib.Std
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp] 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 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)))^", "^ "( "^((string_of_int (Nucl_number.to_int z)))^", "^
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y) (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
^" )" ^" )"

5
ocaml/MO_class.ml
View File

@ -1,4 +1,5 @@
open Qptypes open Qptypes
open Qputils
open Sexplib.Std open Sexplib.Std
@ -13,7 +14,7 @@ type t =
let to_string x = let to_string x =
let print_list l = 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 ", ") |> (String.concat ", ")
in in
"("^s^")" "("^s^")"
@ -43,7 +44,7 @@ let of_string s =
let _mo_number_list_of_range range = 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) let create_core range = Core (_mo_number_list_of_range range)

13
ocaml/Message.ml
View File

@ -1,5 +1,6 @@
open Sexplib.Std open Sexplib.Std
open Qptypes open Qptypes
open Qputils
(** New job : Request to create a new multi-tasked job *) (** New job : Request to create a new multi-tasked job *)
@ -193,12 +194,12 @@ end = struct
} }
let create ~state ~task_ids = let create ~state ~task_ids =
{ state = State.of_string state ; { 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 = let to_string x =
Printf.sprintf "del_task %s %s" Printf.sprintf "del_task %s %s"
(State.to_string x.state) (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 end
@ -219,7 +220,7 @@ end = struct
else "done" else "done"
in in
Printf.sprintf "del_task_reply %s %s" 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 end
@ -303,7 +304,7 @@ end = struct
"get_tasks_reply ok" "get_tasks_reply ok"
let to_string_list x = let to_string_list x =
"get_tasks_reply ok" :: ( "get_tasks_reply ok" :: (
List.map (fun (task_id, task) -> list_map (fun (task_id, task) ->
match task_id with match task_id with
| Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task | Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task
| None -> Printf.sprintf "0 terminate" | None -> Printf.sprintf "0 terminate"
@ -408,14 +409,14 @@ end = struct
let create ~state ~client_id ~task_ids = let create ~state ~client_id ~task_ids =
{ client_id = Id.Client.of_int client_id ; { client_id = Id.Client.of_int client_id ;
state = State.of_string state ; 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 = let to_string x =
Printf.sprintf "task_done %s %d %s" Printf.sprintf "task_done %s %d %s"
(State.to_string x.state) (State.to_string x.state)
(Id.Client.to_int x.client_id) (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 end
(** Terminate *) (** Terminate *)

7
ocaml/Molecule.ml
View File

@ -1,4 +1,5 @@
open Qptypes open Qptypes
open Qputils
open Sexplib.Std open Sexplib.Std
exception MultiplicityError of string exception MultiplicityError of string
@ -96,7 +97,7 @@ let to_string_general ~f m =
let title = let title =
name m name m
in in
[ string_of_int n ; title ] @ (List.map f nuclei) [ string_of_int n ; title ] @ (list_map f nuclei)
|> String.concat "\n" |> String.concat "\n"
let to_string = let to_string =
@ -112,7 +113,7 @@ let of_xyz_string
s = s =
let l = String_ext.split s ~on:'\n' let l = String_ext.split s ~on:'\n'
|> List.filter (fun x -> x <> "") |> List.filter (fun x -> x <> "")
|> List.map (fun x -> Atom.of_string units x) |> list_map (fun x -> Atom.of_string units x)
in in
let ne = ( get_charge { let ne = ( get_charge {
nuclei=l ; nuclei=l ;
@ -186,7 +187,7 @@ let of_file
let distance_matrix molecule = let distance_matrix molecule =
let coord = let coord =
molecule.nuclei molecule.nuclei
|> List.map (fun x -> x.Atom.coord) |> list_map (fun x -> x.Atom.coord)
|> Array.of_list |> Array.of_list
in in
let n = let n =

3
ocaml/Point3d.ml
View File

@ -1,4 +1,5 @@
open Qptypes open Qptypes
open Qputils
open Sexplib.Std open Sexplib.Std
type t = { type t = {
@ -23,7 +24,7 @@ let of_string ~units s =
let l = s let l = s
|> String_ext.split ~on:' ' |> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "") |> List.filter (fun x -> x <> "")
|> List.map float_of_string |> list_map float_of_string
|> Array.of_list |> Array.of_list
in in
{ x = l.(0) *. f ; { x = l.(0) *. f ;

5
ocaml/Pseudo.ml
View File

@ -1,4 +1,5 @@
open Sexplib.Std open Sexplib.Std
open Qputils
open Qptypes open Qptypes
@ -81,7 +82,7 @@ let to_string_local = function
| t -> | t ->
"Local component:" :: "Local component:" ::
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) :: ( 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) (AO_coef.to_float c)
(R_power.to_int l.GaussianPrimitive_local.r_power) (R_power.to_int l.GaussianPrimitive_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_local.expo) (AO_expo.to_float l.GaussianPrimitive_local.expo)
@ -95,7 +96,7 @@ let to_string_non_local = function
| t -> | t ->
"Non-local component:" :: "Non-local component:" ::
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") :: ( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
( List.map (fun (l,c) -> ( list_map (fun (l,c) ->
let p = let p =
Positive_int.to_int l.GaussianPrimitive_non_local.proj Positive_int.to_int l.GaussianPrimitive_non_local.proj
in in

4
ocaml/Qpackage.ml
View File

@ -30,7 +30,7 @@ let bit_kind_size = lazy (
in in
begin match (String_ext.rsplit2 ~on:':' line) with begin match (String_ext.rsplit2 ~on:':' line) with
| Some (_ ,buffer) -> | 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] -> | ["bit_kind_size"; x] ->
int_of_string x |> Bit_kind_size.of_int int_of_string x |> Bit_kind_size.of_int
| _ -> get_data tail | _ -> get_data tail
@ -58,7 +58,7 @@ let executables = lazy (
result result
in in
lines lines
|> List.map (fun x -> |> list_map (fun x ->
let e = String_ext.split ~on:' ' x let e = String_ext.split ~on:' ' x
|> List.filter (fun x -> x <> "") |> List.filter (fun x -> x <> "")
in in

3
ocaml/Qputils.ml
View File

@ -53,3 +53,6 @@ let input_lines ic =
let string_of_string s = s let string_of_string s = s
let list_map f l =
List.rev_map f l
|> List.rev

42
ocaml/qp_create_ezfio.ml
View File

@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
| _ -> assert false | _ -> assert false
in in
aux [] (n-1,n-1) aux [] (n-1,n-1)
|> List.map (fun (i,x,j,y,r) -> |> list_map (fun (i,x,j,y,r) ->
let f = let f =
x /. (x +. y) x /. (x +. y)
in in
@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file =
(* Write Pseudo *) (* Write Pseudo *)
let pseudo = let pseudo =
List.map (fun x -> list_map (fun x ->
match pseudo_channel x.Atom.element with match pseudo_channel x.Atom.element with
| Some channel -> Pseudo.read_element channel x.Atom.element | Some channel -> Pseudo.read_element channel x.Atom.element
| None -> Pseudo.empty 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; |> Elec_beta_number.of_int;
Molecule.nuclei = Molecule.nuclei =
let charges = 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 |> Float.of_int) pseudo
|> Array.of_list |> Array.of_list
in in
@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file =
(* Write Nuclei *) (* Write Nuclei *)
let labels = 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 = 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 = and coords =
(List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @ (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.y) nuclei) @
(List.map (fun x-> x.Atom.coord.Point3d.z) nuclei) in (list_map (fun x-> x.Atom.coord.Point3d.z) nuclei) in
let nucl_num = (List.length labels) in let nucl_num = (List.length labels) in
Ezfio.set_nuclei_nucl_num nucl_num ; Ezfio.set_nuclei_nucl_num nucl_num ;
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list 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 = let kmax =
Array.init (lmax+1) (fun i-> Array.init (lmax+1) (fun i->
List.map (fun x -> list_map (fun x ->
List.filter (fun (y,_) -> List.filter (fun (y,_) ->
(Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i) (Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i)
x.Pseudo.non_local x.Pseudo.non_local
@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file =
in in
let result = do_work [] 1 nuclei let result = do_work [] 1 nuclei
|> List.rev |> List.rev
|> List.map (fun (x,i) -> |> list_map (fun (x,i) ->
try try
let e = let e =
match x.Atom.element with 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 let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num; Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b; Ezfio.set_ao_basis_ao_basis b;
let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) 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_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis
and ao_power= and ao_power=
let l = List.map (fun (x,_,_) -> x) long_basis in 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.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.y)) l)@
(List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l) (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l)
in in
let ao_prim_num_max = List.fold_left (fun s x -> let ao_prim_num_max = List.fold_left (fun s x ->
if x > s then x if x > s then x
else s) 0 ao_prim_num else s) 0 ao_prim_num
in in
let gtos = let gtos =
List.map (fun (_,x,_) -> x) long_basis list_map (fun (_,x,_) -> x) long_basis
in in
let create_expo_coef ec = let create_expo_coef ec =
let coefs = let coefs =
begin match ec with begin match ec with
| `Coefs -> List.map (fun x-> | `Coefs -> list_map (fun x->
List.map (fun (_,coef) -> list_map (fun (_,coef) ->
AO_coef.to_float coef) x.Gto.lc) gtos AO_coef.to_float coef) x.Gto.lc) gtos
| `Expos -> List.map (fun x-> | `Expos -> list_map (fun x->
List.map (fun (prim,_) -> AO_expo.to_float list_map (fun (prim,_) -> AO_expo.to_float
prim.GaussianPrimitive.expo) x.Gto.lc) gtos prim.GaussianPrimitive.expo) x.Gto.lc) gtos
end end
in in

12
src/ao_basis/EZFIO.cfg
View File

@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider interface: ezfio, provider
default: false 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

13
src/ao_basis/aos.irp.f
View File

@ -20,17 +20,27 @@ END_PROVIDER
C_A(2) = 0.d0 C_A(2) = 0.d0
C_A(3) = 0.d0 C_A(3) = 0.d0
ao_coef_normalized = 0.d0 ao_coef_normalized = 0.d0
do i=1,ao_num do i=1,ao_num
powA(1) = ao_power(i,1) powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2) powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3) powA(3) = ao_power(i,3)
! Normalization of the primitives
if (primitives_normalized) then
do j=1,ao_prim_num(i) 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) 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) ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
enddo 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 ! Normalization of the contracted basis functions
if (ao_normalized) then
norm = 0.d0 norm = 0.d0
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i) do k=1,ao_prim_num(i)
@ -39,6 +49,9 @@ END_PROVIDER
enddo enddo
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
else
ao_coef_normalization_factor(i) = 1.d0
endif
enddo enddo
END_PROVIDER END_PROVIDER

11
src/ao_one_e_ints/ao_ortho_canonical.irp.f
View File

@ -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),& call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
ao_num,ao_cart_to_sphe_num, & 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 END_PROVIDER
@ -107,16 +107,13 @@ END_PROVIDER
ao_ortho_canonical_coef(i,i) = 1.d0 ao_ortho_canonical_coef(i,i) = 1.d0
enddo enddo
!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off")
!ao_ortho_canonical_num=ao_num
!return
if (ao_cartesian) then if (ao_cartesian) then
ao_ortho_canonical_num = ao_num ao_ortho_canonical_num = ao_num
call ortho_canonical(ao_overlap,size(ao_overlap,1), & call ortho_canonical(ao_overlap,size(ao_overlap,1), &
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,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 else
@ -131,7 +128,7 @@ END_PROVIDER
ao_ortho_canonical_num = ao_cart_to_sphe_num ao_ortho_canonical_num = ao_cart_to_sphe_num
call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & 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, & 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), & ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &

7
src/ao_one_e_ints/ao_overlap.irp.f
View File

@ -162,7 +162,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ]
BEGIN_DOC BEGIN_DOC
! Inverse of the overlap matrix ! Inverse of the overlap matrix
END_DOC 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 END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ] 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 BEGIN_DOC
! Inverse of the overlap matrix ! Inverse of the overlap matrix
END_DOC END_DOC
call get_pseudo_inverse_complex(ao_overlap_complex, & call get_pseudo_inverse_complex(ao_overlap_complex, size(ao_overlap_complex,1),&
size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1)) ao_num,ao_num,S_inv_complex,size(S_inv_complex,1),lin_dep_cutoff)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ] BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]

6
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
! Nucleus-electron interaction, in the |AO| basis set. ! Nucleus-electron interaction, in the |AO| basis set.
! !
! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` ! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
!
! These integrals also contain the pseudopotential integrals.
END_DOC END_DOC
implicit none implicit none
double precision :: alpha, beta, gama, delta 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 DO
!$OMP END PARALLEL !$OMP END PARALLEL
endif
IF (DO_PSEUDO) THEN IF (DO_PSEUDO) THEN
ao_integrals_n_e += ao_pseudo_integrals ao_integrals_n_e += ao_pseudo_integrals
ENDIF ENDIF
endif
if (write_ao_integrals_n_e) then if (write_ao_integrals_n_e) then
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)

59
src/ao_one_e_ints/pseudopot.f90
View File

@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3)
ntot=ntotA+ntotB ntot=ntotA+ntotB
nkl_max=4 nkl_max=4
!=!=!=!=!=!=!=!=!=!
! A l l o c a t e !
!=!=!=!=!=!=!=!=!=!
allocate (array_coefs_A(0:ntot,3)) allocate (array_coefs_A(0:ntot,3))
allocate (array_coefs_B(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 if(ac.eq.0.d0.and.bc.eq.0.d0)then
!=!=!=!=!=!
! I n i t !
!=!=!=!=!=!
accu=0.d0 accu=0.d0
!=!=!=!=!=!=!=!
! c a l c u l !
!=!=!=!=!=!=!=!
do k=1,kmax do k=1,kmax
do l=0,lmax do l=0,lmax
ktot=ntot+n_kl(k,l) ktot=ntot+n_kl(k,l)
@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
enddo enddo
enddo enddo
!=!=!=!=!
! E n d !
!=!=!=!=!
Vpseudo=accu*fourpi Vpseudo=accu*fourpi
else if(ac.ne.0.d0.and.bc.ne.0.d0)then else if(ac.ne.0.d0.and.bc.ne.0.d0)then
!=!=!=!=!=!
! I n i t !
!=!=!=!=!=!
f=fourpi*fourpi f=fourpi*fourpi
theta_AC0=dacos( (a(3)-c(3))/ac ) 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) array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo enddo
!=!=!=!=!=!=!=!
! c a l c u l !
!=!=!=!=!=!=!=!
accu=0.d0 accu=0.d0
do l=0,lmax do l=0,lmax
do m=-l,l do m=-l,l
@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
enddo enddo
enddo enddo
!=!=!=!=!
! E n d !
!=!=!=!=!
Vpseudo=f*accu Vpseudo=f*accu
else if(ac.eq.0.d0.and.bc.ne.0.d0)then else if(ac.eq.0.d0.and.bc.ne.0.d0)then
!=!=!=!=!=!
! I n i t !
!=!=!=!=!=!
f=fourpi**1.5d0 f=fourpi**1.5d0
theta_BC0=dacos( (b(3)-c(3))/bc ) theta_BC0=dacos( (b(3)-c(3))/bc )
phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/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) array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
enddo enddo
!=!=!=!=!=!=!=!
! c a l c u l !
!=!=!=!=!=!=!=!
accu=0.d0 accu=0.d0
do l=0,lmax do l=0,lmax
do m=-l,l do m=-l,l
@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
enddo enddo
enddo enddo
!=!=!=!=!
! E n d !
!=!=!=!=!
Vpseudo=f*accu Vpseudo=f*accu
else if(ac.ne.0.d0.and.bc.eq.0.d0)then else if(ac.ne.0.d0.and.bc.eq.0.d0)then
!=!=!=!=!=!
! I n i t !
!=!=!=!=!=!
f=fourpi**1.5d0 f=fourpi**1.5d0
theta_AC0=dacos( (a(3)-c(3))/ac ) theta_AC0=dacos( (a(3)-c(3))/ac )
phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/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) array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
enddo enddo
!=!=!=!=!=!=!=!
! c a l c u l !
!=!=!=!=!=!=!=!
accu=0.d0 accu=0.d0
do l=0,lmax do l=0,lmax
do m=-l,l do m=-l,l
@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
enddo enddo
enddo enddo
!=!=!=!=!
! E n d !
!=!=!=!=!
Vpseudo=f*accu Vpseudo=f*accu
endif endif
@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
pi=dacos(-1.d0) pi=dacos(-1.d0)
a_over_b_square = (a/b)**2 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)) term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1))
expo=0.5d0*dfloat(nlm+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) s_0_0=term_rap*a**(n)*b**(m)
if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0) 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 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 two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1 do k=0,q-1
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k 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 sum=sum+s_q_k
two_qkmp1 = two_qkmp1-2.d0 two_qkmp1 = two_qkmp1-2.d0
qk = qk-1.d0 qk = qk-1.d0

13
src/ao_one_e_ints/screening.irp.f Normal file
View 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

9
src/ao_two_e_erf_ints/map_integrals_erf.irp.f
View File

@ -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 type(map_type), intent(inout) :: map
integer :: ii integer :: ii
real(integral_kind) :: tmp 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 PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
!DIR$ FORCEINLINE !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 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 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 tmp = 0.d0
@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
integer :: i integer :: i
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: thresh double precision :: thresh
logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
thresh = ao_integrals_threshold 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 out_val = 0.d0
return return
endif 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 :: i
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: thresh,tmp double precision :: thresh,tmp
logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_erf_in_map PROVIDE ao_two_e_integrals_erf_in_map
thresh = ao_integrals_threshold thresh = ao_integrals_threshold
non_zero_int = 0 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 out_val = 0.d0
return return
endif endif

9
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
View File

@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
double precision :: ao_two_e_integral_erf double precision :: ao_two_e_integral_erf
integer :: i 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 buffer_value = 0._integral_kind
return return
endif endif
@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
endif endif
do i = 1, ao_num 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 buffer_value(i) = 0._integral_kind
cycle cycle
endif 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 :: integral, wall_0
double precision :: thr double precision :: thr
integer :: kk, m, j1, i1 integer :: kk, m, j1, i1
logical, external :: ao_two_e_integral_zero
thr = ao_integrals_threshold 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 if (i1 > j1) then
exit exit
endif 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 cycle
endif endif
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then

43
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -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 type(map_type), intent(inout) :: map
integer :: ii integer :: ii
real(integral_kind) :: tmp 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 PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
!DIR$ FORCEINLINE !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_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0 tmp = 0.d0
else else
ii = l-ao_integrals_cache_min 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 complex(integral_kind) :: tmp
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then logical, external :: ao_two_e_integral_zero
tmp = (0.d0,0.d0) if (ao_two_e_integral_zero(i,j,k,l)) then
else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
tmp = (0.d0,0.d0) tmp = (0.d0,0.d0)
else else
ii = l-ao_integrals_cache_min 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 :: i
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: thresh logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map 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 out_val = 0.d0
return return
endif endif
@ -511,11 +508,10 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
integer :: i integer :: i
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: thresh logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map 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 out_val = 0.d0
return return
endif 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 :: i
integer(key_kind) :: hash 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 PROVIDE ao_two_e_integrals_in_map
thresh = ao_integrals_threshold
non_zero_int = 0 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 out_val = 0.d0
return return
endif 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 integer, external :: ao_l4
double precision, external :: ao_two_e_integral double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE !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 cycle
endif endif
call two_e_integrals_index(i,j,k,l,hash) call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp) 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 non_zero_int = non_zero_int+1
out_val_index(non_zero_int) = i out_val_index(non_zero_int) = i
out_val(non_zero_int) = tmp 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 :: i,k
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: 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 PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0 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 out_val = 0.d0
return return
endif 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 integer, external :: ao_l4
double precision, external :: ao_two_e_integral double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE !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 cycle
endif endif
call two_e_integrals_index(i,j,k,l,hash) 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 :: i,k
integer(key_kind) :: hash integer(key_kind) :: hash
double precision :: 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 PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0 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 out_val = 0.d0
return return
endif 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 integer, external :: ao_l4
double precision, external :: ao_two_e_integral double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE !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 cycle
endif endif
call two_e_integrals_index(i,j,k,l,hash) call two_e_integrals_index(i,j,k,l,hash)

15
src/ao_two_e_ints/screening.irp.f Normal file
View 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

37
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -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 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) ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
return else
endif
dim1 = n_pt_max_integrals dim1 = n_pt_max_integrals
@ -101,6 +100,7 @@ double precision function ao_two_e_integral(i,j,k,l)
endif endif
endif
end end
double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) 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 double precision :: ao_two_e_integral
integer :: i 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 if (ao_one_e_integral_zero(j,l)) then
return
endif
if (ao_two_e_integral_schwartz(j,l) < thresh ) then
buffer_value = 0._integral_kind buffer_value = 0._integral_kind
return return
endif endif
do i = 1, ao_num 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
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then
buffer_value(i) = 0._integral_kind buffer_value(i) = 0._integral_kind
cycle cycle
endif endif
@ -348,8 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
integer :: kk, m, j1, i1, lmax integer :: kk, m, j1, i1, lmax
character*(64) :: fmt character*(64) :: fmt
integral = ao_two_e_integral(1,1,1,1)
double precision :: map_mb double precision :: map_mb
PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals
if (read_ao_two_e_integrals) then 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) call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
print*, 'AO integrals provided' print*, 'AO integrals provided'
ao_two_e_integrals_in_map = .True. ao_two_e_integrals_in_map = .True.
return else
endif
print*, 'Providing the AO integrals' print*, 'Providing the AO integrals'
call wall_time(wall_0) call wall_time(wall_0)
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_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 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') 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') call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
endif endif
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ] 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 :: integral, wall_0
double precision :: thr double precision :: thr
integer :: kk, m, j1, i1 integer :: kk, m, j1, i1
logical, external :: ao_two_e_integral_zero
thr = ao_integrals_threshold 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 if (i1 > j1) then
exit exit
endif 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_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then
cycle cycle
endif endif
!DIR$ FORCEINLINE !DIR$ FORCEINLINE

31
src/cipsi/selection.irp.f
View File

@ -22,7 +22,7 @@ END_PROVIDER
subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Updates the rPT2- and Variance- matching weights. ! Updates the PT2- and Variance- matching weights.
END_DOC END_DOC
integer, intent(in) :: N_st integer, intent(in) :: N_st
double precision, intent(in) :: pt2(N_st) double precision, intent(in) :: pt2(N_st)
@ -32,7 +32,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
double precision :: avg, rpt2(N_st), element, dt, x double precision :: avg, rpt2(N_st), element, dt, x
integer :: k integer :: k
integer, save :: i_iter=0 integer, save :: i_iter=0
integer, parameter :: i_itermax = 3 integer, parameter :: i_itermax = 1
double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:) double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
if (i_iter == 0) then if (i_iter == 0) then
@ -46,32 +46,39 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
i_iter = 1 i_iter = 1
endif endif
dt = 4.d0 dt = 2.0d0
do k=1,N_st do k=1,N_st
! rPT2
rpt2(k) = pt2(k)/(1.d0 + norm(k)) rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo 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 do k=1,N_st
element = exp(dt*(rpt2(k)/avg -1.d0)) element = exp(dt*(pt2(k)/avg -1.d0))
element = min(1.5d0 , element) element = min(2.0d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_pt2(k,i_iter) = element memo_pt2(k,i_iter) = element
pt2_match_weight(k) = product(memo_pt2(k,:)) pt2_match_weight(k) *= product(memo_pt2(k,:))
enddo enddo
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
do k=1,N_st do k=1,N_st
element = exp(dt*(variance(k)/avg -1.d0)) element = exp(dt*(variance(k)/avg -1.d0))
element = min(1.5d0 , element) element = min(2.0d0 , element)
element = max(0.5d0 , element) element = max(0.5d0 , element)
memo_variance(k,i_iter) = element memo_variance(k,i_iter) = element
variance_match_weight(k) = product(memo_variance(k,:)) variance_match_weight(k) *= product(memo_variance(k,:))
enddo 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, & 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 SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
end 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) i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then if (nt + exc_degree(i) <= 4) then
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) 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 indices(k) = idx
k=k+1 k=k+1
endif endif
@ -349,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
idx = psi_det_sorted_order( & idx = psi_det_sorted_order( &
psi_bilinear_matrix_order( & psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a))) 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 indices(k) = idx
k=k+1 k=k+1
endif endif

1
src/cipsi/selection_buffer.irp.f
View File

@ -198,7 +198,6 @@ subroutine make_selection_buffer_s2(b)
deallocate(b%det) deallocate(b%det)
print*,'n_d = ',n_d
call i8sort(bit_tmp,iorder,n_d) call i8sort(bit_tmp,iorder,n_d)
do i=1,n_d do i=1,n_d

5
src/davidson/davidson_parallel.irp.f
View File

@ -438,6 +438,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
ipos=1 ipos=1
do imin=1,N_det,tasksize do imin=1,N_det,tasksize
imax = min(N_det,imin-1+tasksize) imax = min(N_det,imin-1+tasksize)
if (imin==1) then
istep = 2
else
istep = 1
endif
do ishift=0,istep-1 do ishift=0,istep-1
write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|' write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
ipos = ipos+50 ipos = ipos+50

2
src/determinants/prune_wf.irp.f
View File

@ -6,7 +6,7 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
pruned(:) = .False. pruned(:) = .False.
if (pruning == 0.d0) then if (pruning <= 0.d0) then
return return
endif endif

3
src/dft_utils_func/routines_exc_sr_lda.irp.f
View File

@ -138,6 +138,8 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
!Density and kF !Density and kF
rho_a_2=rho_a*2.D0 rho_a_2=rho_a*2.D0
akf = ckf*(rho_a_2**f13) akf = ckf*(rho_a_2**f13)
! Avoid division by zero
if (akf == 0.d0) akf = 1.d-20
a = mu/(z2*akf) a = mu/(z2*akf)
a2 = a*a a2 = a*a
a3 = a2*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 !Density and kF
rho_b_2= rho_b * 2.d0 rho_b_2= rho_b * 2.d0
akf = ckf*(rho_b_2**f13) akf = ckf*(rho_b_2**f13)
if (akf == 0.d0) akf = 1.d-20
a = mu/(z2*akf) a = mu/(z2*akf)
a2 = a*a a2 = a*a
a3 = a2*a a3 = a2*a

6
src/ezfio_files/ezfio.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_PROVIDER [ character*(128), ezfio_filename ] BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment ! 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 ! Adjust out-of-memory killer flag such that the current process will be
! killed first by the OOM killer, allowing compute nodes to survive ! killed first by the OOM killer, allowing compute nodes to survive
integer :: getpid integer :: getpid
character*(64) :: command, pidc character*(1024) :: command, pidc
write(pidc,*) getpid() write(pidc,*) getpid()
write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
call system(command) call system(command)
@ -43,7 +43,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ character*(128), ezfio_work_dir ] BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! EZFIO/work/ ! EZFIO/work/

2
src/ezfio_files/get_unit_and_open.irp.f
View File

@ -17,7 +17,7 @@ integer function getUnitAndOpen(f,mode)
END_DOC END_DOC
character*(*) :: f character*(*) :: f
character*(128) :: new_f character*(256) :: new_f
integer :: iunit integer :: iunit
logical :: is_open, exists logical :: is_open, exists
character :: mode character :: mode

4
src/ezfio_files/qp_stop.irp.f
View File

@ -1,5 +1,5 @@
BEGIN_PROVIDER [ character*(128), qp_stop_filename ] BEGIN_PROVIDER [ character*(256), qp_stop_filename ]
&BEGIN_PROVIDER [ character*(128), qp_kill_filename ] &BEGIN_PROVIDER [ character*(256), qp_kill_filename ]
&BEGIN_PROVIDER [ integer, qp_stop_variable ] &BEGIN_PROVIDER [ integer, qp_stop_variable ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

11
src/hartree_fock/10.hf.bats
View File

@ -5,11 +5,12 @@ source $QP_ROOT/quantum_package.rc
function run() { function run() {
thresh=1.e-7 thresh=1.e-5
test_exe scf || skip test_exe scf || skip
qp set_file $1 qp set_file $1
qp edit --check qp edit --check
qp reset --mos qp reset --mos
qp set scf_utils n_it_scf_max 50
qp run scf qp run scf
# qp set_frozen_core # qp set_frozen_core
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
@ -39,7 +40,7 @@ function run() {
} }
@test "SO" { # 0.539000 5.70403s @test "SO" { # 0.539000 5.70403s
run so.ezfio -25.7175263371941 run so.ezfio -25.7175272905296
} }
@test "HCO" { # 0.636700 1.55279s @test "HCO" { # 0.636700 1.55279s
@ -107,13 +108,13 @@ function run() {
} }
@test "C2H2" { # 19.599000 37.7923s @test "C2H2" { # 19.599000 37.7923s
run c2h2.ezfio -12.12144019495306 run c2h2.ezfio -12.12144044853196
} }
@test "SiH3" { # 20.316100 54.0861s @test "SiH3" { # 20.316100 54.0861s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.455398769158780 run sih3.ezfio -5.455400439077580
} }
@test "OH" { # 32.042200 1.36478m @test "OH" { # 32.042200 1.36478m
@ -130,6 +131,6 @@ function run() {
@test "SO2" { # 71.894900 3.22567m @test "SO2" { # 71.894900 3.22567m
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
run so2.ezfio -41.55800190733211 run so2.ezfio -41.55800401346361
} }

6
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -25,7 +25,7 @@
!$OMP local_threshold)& !$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$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_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(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -48,8 +48,8 @@
l = ll(1) l = ll(1)
j = jj(1) j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & logical, external :: ao_two_e_integral_zero
< ao_integrals_threshold) then if (ao_two_e_integral_zero(i,k,j,l)) then
cycle cycle
endif endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)

6
src/kohn_sham/fock_matrix_ks.irp.f
View File

@ -28,7 +28,7 @@
!$OMP local_threshold)& !$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$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_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(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -51,8 +51,8 @@
l = ll(1) l = ll(1)
j = jj(1) j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & logical, external :: ao_two_e_integral_zero
< ao_integrals_threshold) then if (ao_two_e_integral_zero(i,k,j,l)) then
cycle cycle
endif endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)

6
src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
View File

@ -26,7 +26,7 @@
!$OMP local_threshold)& !$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$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_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(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -49,8 +49,8 @@
l = ll(1) l = ll(1)
j = jj(1) j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & logical, external :: ao_two_e_integral_zero
< ao_integrals_threshold) then if (ao_two_e_integral_zero(i,k,j,l)) then
cycle cycle
endif endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)

2
src/mo_guess/mo_ortho_lowdin.irp.f
View File

@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)]
do j=1, ao_num do j=1, ao_num
tmp_matrix(j,j) = 1.d0 tmp_matrix(j,j) = 1.d0
enddo 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 i=1, ao_num
do j=1, ao_num do j=1, ao_num
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)

5
src/mo_one_e_ints/EZFIO.cfg
View File

@ -48,3 +48,8 @@ doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None 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

2
src/mo_one_e_ints/orthonormalize.irp.f
View File

@ -3,7 +3,7 @@ subroutine orthonormalize_mos
integer :: m,p,s integer :: m,p,s
m = size(mo_coef,1) m = size(mo_coef,1)
p = size(mo_overlap,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' mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef mo_label SOFT_TOUCH mo_coef mo_label
end end

2
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -189,7 +189,6 @@ subroutine add_integrals_to_map(mask_ijkl)
two_e_tmp_2 = 0.d0 two_e_tmp_2 = 0.d0
do j1 = 1,ao_num do j1 = 1,ao_num
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) 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 enddo
do j1 = 1,ao_num do j1 = 1,ao_num
kmax = 0 kmax = 0
@ -747,7 +746,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
two_e_tmp_2 = 0.d0 two_e_tmp_2 = 0.d0
do j1 = 1,ao_num do j1 = 1,ao_num
call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) 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 enddo
do j1 = 1,ao_num do j1 = 1,ao_num
kmax = 0 kmax = 0

18
src/nuclei/nuclei.irp.f
View File

@ -42,6 +42,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
' Atom Charge X Y Z ' ' Atom Charge X Y Z '
write(6,ft) & write(6,ft) &
'================','============','============','============','============' '================','============','============','============','============'
do i=1,nucl_num do i=1,nucl_num
write(6,f) nucl_label(i), nucl_charge(i), & write(6,f) nucl_label(i), nucl_charge(i), &
nucl_coord(i,1)*a0, & nucl_coord(i,1)*a0, &
@ -52,6 +53,21 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
'================','============','============','============','============' '================','============','============','============','============'
write(6,'(A)') '' 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 endif
IRP_IF MPI_DEBUG IRP_IF MPI_DEBUG
@ -211,7 +227,7 @@ END_PROVIDER
END_DOC END_DOC
integer :: iunit, i integer :: iunit, i
integer, external :: getUnitAndOpen integer, external :: getUnitAndOpen
character*(128) :: filename character*(1024) :: filename
if (mpi_master) then if (mpi_master) then
call getenv('QP_ROOT',filename) call getenv('QP_ROOT',filename)
filename = trim(filename)//'/data/list_element.txt' filename = trim(filename)//'/data/list_element.txt'

2
src/scf_utils/huckel.irp.f
View File

@ -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_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) 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 TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo mo_coef = eigenvectors_fock_matrix_mo
SOFT_TOUCH mo_coef SOFT_TOUCH mo_coef

86
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -196,6 +196,13 @@ END_DOC
double precision,allocatable :: scratch(:,:) double precision,allocatable :: scratch(:,:)
integer :: i,j,k,i_DIIS,j_DIIS 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( & allocate( &
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), & 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 B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
C_vector_DIIS(dim_DIIS+1) = -1.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 :: info
integer,allocatable :: ipiv(:) integer,allocatable :: ipiv(:)
allocate( &
ipiv(dim_DIIS+1) &
)
double precision, allocatable :: AF(:,:) double precision, allocatable :: AF(:,:)
allocate (AF(dim_DIIS+1,dim_DIIS+1)) double precision, external :: dlange
double precision :: rcond, ferr, berr
integer :: iwork(dim_DIIS+1), lwork
call dsysvx('N','U',dim_DIIS+1,1, & lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5)
B_matrix_DIIS,size(B_matrix_DIIS,1), & allocate(AF(dim_DIIS+1,dim_DIIS+1))
AF, size(AF,1), & allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+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)
allocate(scratch(lwork,1)) allocate(scratch(lwork,1))
call dsysvx('N','U',dim_DIIS+1,1, & anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, &
B_matrix_DIIS,size(B_matrix_DIIS,1), & size(B_matrix_DIIS,1), scratch)
AF, size(AF,1), &
ipiv, & AF(:,:) = B_matrix_DIIS(:,:)
C_vector_DIIS,size(C_vector_DIIS,1), & call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info)
X_vector_DIIS,size(X_vector_DIIS,1), & if (info /= 0) then
rcond, & dim_DIIS = 0
ferr, & return
berr, & endif
scratch,size(scratch), &
iwork, & call dgecon( '1', dim_DIIS+1, AF, &
info & 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 if(info < 0) then
stop 'bug in DIIS' stop 'bug in DIIS'
endif endif
if (rcond > 1.d-12) then
! Compute extrapolated Fock matrix ! Compute extrapolated Fock matrix
@ -308,8 +312,4 @@ END_DOC
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
else
dim_DIIS = 0
endif
end end

2
src/utils/extrapolation.irp.f
View File

@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output)
x(i,2) = pt2_rev(i) x(i,2) = pt2_rev(i)
enddo enddo
do ifit=2,N_data 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)) ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
output(ifit) = ab(1) output(ifit) = ab(1)
enddo enddo

38
src/utils/linear_algebra.irp.f
View File

@ -89,7 +89,7 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
end end
subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. ! 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(in) :: lda, ldc, n
integer, intent(out) :: m integer, intent(out) :: m
complex*16, intent(in) :: overlap(lda,n) complex*16, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
complex*16, intent(inout) :: C(ldc,n) complex*16, intent(inout) :: C(ldc,n)
complex*16, allocatable :: U(:,:) complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:) complex*16, allocatable :: Vt(:,:)
@ -131,7 +132,7 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
D(:) = dsqrt(D(:)) D(:) = dsqrt(D(:))
m=n m=n
do i=1,n do i=1,n
if ( D(i) >= 1.d-6 ) then if ( D(i) >= cutoff ) then
D(i) = 1.d0/D(i) D(i) = 1.d0/D(i)
else else
m = i-1 m = i-1
@ -229,7 +230,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
! deallocate(WORK,jpvt,tau) ! deallocate(WORK,jpvt,tau)
end end
subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization. ! Compute C_new=C_old.S^-1/2 orthogonalization.
@ -256,6 +257,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
complex*16, allocatable :: Vt(:,:) complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:) double precision, allocatable :: D(:)
complex*16, allocatable :: S(:,:) complex*16, allocatable :: S(:,:)
double precision, intent(in) :: cutoff
integer :: info, i, j, k integer :: info, i, j, k
if (n < 2) then if (n < 2) then
@ -267,12 +269,13 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m) & !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
!$OMP PRIVATE(i,j,k) !$OMP PRIVATE(i,j,k)
!$OMP DO !$OMP DO
do i=1,n do i=1,n
if ( D(i) < 1.d-6 ) then if ( D(i) < cutoff) then
print *, 'Removed Linear dependencies :', 1.d0/D(i)
D(i) = 0.d0 D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) D(i) = 1.d0/dsqrt(D(i))
@ -340,13 +343,14 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC)
end 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 implicit none
BEGIN_DOC BEGIN_DOC
! Find C = A^-1 ! Find C = A^-1
END_DOC END_DOC
integer, intent(in) :: m,n, LDA, LDC integer, intent(in) :: m,n, LDA, LDC
complex*16, intent(in) :: A(LDA,n) complex*16, intent(in) :: A(LDA,n)
double precision, intent(in) :: cutoff
complex*16, intent(out) :: C(LDC,m) complex*16, intent(out) :: C(LDC,m)
double precision, allocatable :: D(:), rwork(:) double precision, allocatable :: D(:), rwork(:)
@ -375,7 +379,7 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
endif endif
do i=1,n 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) D(i) = 1.d0/D(i)
else else
D(i) = 0.d0 D(i) = 0.d0
@ -727,7 +731,7 @@ 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) call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy)
end end
subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
@ -750,6 +754,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
integer, intent(in) :: lda, ldc, n integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m integer, intent(out) :: m
double precision, intent(in) :: overlap(lda,n) double precision, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n) double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:) double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:) double precision, allocatable :: Vt(:,:)
@ -769,7 +774,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
D(:) = dsqrt(D(:)) D(:) = dsqrt(D(:))
m=n m=n
do i=1,n do i=1,n
if ( D(i) >= 1.d-6 ) then if ( D(i) >= cutoff ) then
D(i) = 1.d0/D(i) D(i) = 1.d0/D(i)
else else
m = i-1 m = i-1
@ -874,7 +879,7 @@ subroutine ortho_qr_unblocked(A,LDA,m,n)
deallocate(WORK,TAU) deallocate(WORK,TAU)
end end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization. ! Compute C_new=C_old.S^-1/2 orthogonalization.
@ -896,6 +901,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
integer, intent(in) :: LDA, ldc, n, m integer, intent(in) :: LDA, ldc, n, m
double precision, intent(in) :: overlap(lda,n) double precision, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n) double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:) double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:) double precision, allocatable :: Vt(:,:)
@ -912,12 +918,13 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m) & !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
!$OMP PRIVATE(i,j,k) !$OMP PRIVATE(i,j,k)
!$OMP DO !$OMP DO
do i=1,n do i=1,n
if ( D(i) < 1.d-6 ) then if ( D(i) < cutoff ) then
print *, 'Removed Linear dependencies :', 1.d0/D(i)
D(i) = 0.d0 D(i) = 0.d0
else else
D(i) = 1.d0/dsqrt(D(i)) D(i) = 1.d0/dsqrt(D(i))
@ -986,13 +993,14 @@ subroutine get_inverse(A,LDA,m,C,LDC)
deallocate(ipiv,work) deallocate(ipiv,work)
end end
subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC,cutoff)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Find C = A^-1 ! Find C = A^-1
END_DOC END_DOC
integer, intent(in) :: m,n, LDA, LDC integer, intent(in) :: m,n, LDA, LDC
double precision, intent(in) :: A(LDA,n) double precision, intent(in) :: A(LDA,n)
double precision, intent(in) :: cutoff
double precision, intent(out) :: C(LDC,m) double precision, intent(out) :: C(LDC,m)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:)
@ -1020,7 +1028,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
endif endif
do i=1,n 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) D(i) = 1.d0/D(i)
else else
D(i) = 0.d0 D(i) = 0.d0
@ -1053,7 +1061,7 @@ subroutine find_rotation(A,LDA,B,m,C,n)
double precision, allocatable :: A_inv(:,:) double precision, allocatable :: A_inv(:,:)
allocate(A_inv(LDA,n)) 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 integer :: i,j,k
call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n) call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n)

205
src/utils/need.irp.f
View File

@ -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

5
src/utils/prim_in_r.irp.f
View File

@ -24,8 +24,9 @@ double precision function primitive_value_explicit(power_prim,center_prim,alpha,
end end
double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim) 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 integer, intent(in) :: iorder(3), max_dim
double precision :: r(3), center(3), alpha,pol(0:max_dim,3)
integer :: i,m integer :: i,m
double precision :: gauss(3), x double precision :: gauss(3), x
gauss = 0.d0 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 do m = 1, 3
x = r(m) - center(m) x = r(m) - center(m)
do i = 0, iorder(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
enddo enddo
give_pol_in_r = gauss(1) * gauss(2) * gauss(3) give_pol_in_r = gauss(1) * gauss(2) * gauss(3)

20
src/zmq/utils.irp.f
View File

@ -241,10 +241,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on pull socket' stop 'Unable to set ZMQ_LINGER on pull socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4) ! rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
if (rc /= 0) then ! if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket' ! stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif ! endif
integer :: icount integer :: icount
@ -316,10 +316,10 @@ IRP_ENDIF
stop 'Unable to set ZMQ_LINGER on push socket' stop 'Unable to set ZMQ_LINGER on push socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4) ! rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
if (rc /= 0) then ! if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket' ! stop 'Unable to set ZMQ_SNDHWM on push socket'
endif ! endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4) rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
if (rc /= 0) then if (rc /= 0) then
@ -585,15 +585,15 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
stop 'Wrong end of job' stop 'Wrong end of job'
endif endif
do i=3600,1,-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_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) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
if (trim(message(1:13)) == 'error waiting') then if (trim(message(1:13)) == 'error waiting') then
call sleep(1)
cycle cycle
else if (message(1:2) == 'ok') then else if (message(1:2) == 'ok') then
exit exit
endif endif
call sleep(1)
end do end do
if (i==0) then if (i==0) then
print *, '.. Forcing kill ..' print *, '.. Forcing kill ..'