LCPQ
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qp2
mirror of https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

This commit is contained in:
Anthony Scemama 2020-05-29 00:11:16 +02:00
parent 2208d58c58 169e19e46a
commit 8fdd44c6f0
84 changed files with 33523 additions and 5731 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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
View File

@ -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
View File

@ -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
# OpenMP flags # OpenMP flags

1317
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

841
data/basis/aug-cc-pvdz_ecp_ncsu → data/basis/aug-cc-pcvdz_ecp_ccecp
View File

@ -1,519 +1,195 @@
HYDROGEN ! Obtained from
S 8 ! https://pseudopotentiallibrary.org
1 23.843185 0.00411490
2 10.212443 0.01046440 $DATA
3 4.374164 0.02801110
4 1.873529 0.07588620 POTASSIUM
5 0.802465 0.18210620 S 13
6 0.343709 0.34852140 1 33.190598 0.00093460
7 0.147217 0.37823130 2 17.266513 -0.01746080
8 0.063055 0.11642410 3 8.982438 0.15299840
4 4.672871 -0.34050680
5 2.430935 -0.22863440
6 1.264628 0.22672980
7 0.657889 0.54910420
8 0.342249 0.42310450
9 0.178046 0.09104080
10 0.092623 0.00345520
11 0.048185 -0.00028370
12 0.025067 0.00055460
13 0.013040 0.00000310
S 13
1 33.190598 -0.00013550
2 17.266513 0.00327580
3 8.982438 -0.03127550
4 4.672871 0.07304500
5 2.430935 0.04905170
6 1.264628 -0.05320270
7 0.657889 -0.13678160
8 0.342249 -0.16629980
9 0.178046 -0.15469740
10 0.092623 0.00178980
11 0.048185 0.40887000
12 0.025067 0.56715150
13 0.013040 0.18420760
P 12
1 25.955983 0.00005310
2 12.863527 0.00359740
3 6.375036 -0.04058580
4 3.159405 -0.04220760
5 1.565770 0.20965770
6 0.775980 0.39509450
7 0.384568 0.37504360
8 0.190588 0.15682480
9 0.094453 0.01966940
10 0.046810 0.00125380
11 0.023199 0.00029050
12 0.011497 -0.00000980
P 12
1 25.955983 -0.00001130
2 12.863527 -0.00050130
3 6.375036 0.00601080
4 3.159405 0.00570550
5 1.565770 -0.03288980
6 0.775980 -0.05912520
7 0.384568 -0.06798030
8 0.190588 -0.04852530
9 0.094453 0.02182800
10 0.046810 0.27827650
11 0.023199 0.48640440
12 0.011497 0.31832720
D 11
1 25.002828 0.00002860
2 10.959775 -0.00030190
3 4.804124 0.00482980
4 2.105846 0.01402200
5 0.923080 0.02589140
6 0.404624 0.03605440
7 0.177364 0.04862730
8 0.077746 0.10242950
9 0.034079 0.28114010
10 0.014938 0.51238900
11 0.006548 0.25265610
S 1 S 1
1 0.040680 1.00000000 1 0.910504 1.00000000
S 1 S 1
1 0.139013 1.00000000 1 0.538624 1.00000000
S 1
1 0.051786 1.00000000
S 1
1 0.019252 1.00000000
S 1
1 0.009626 1.00000000
P 1 P 1
1 0.166430 1.00000000 1 0.479550 1.00000000
P 1 P 1
1 0.740212 1.00000000 1 0.234482 1.00000000
P 1
1 0.027763 1.00000000
P 1
1 0.012100 1.00000000
P 1
1 0.006050 1.00000000
D 1
1 1.034207 1.00000000
D 1
1 0.013386 1.00000000
D 1
1 0.006693 1.00000000
SODIUM CALCIUM
S 12 S 13
1 50.364926 -0.00144900 1 38.909972 0.00094450
2 24.480199 -0.00059000 2 20.573489 -0.01770900
3 11.898760 -0.11881800 3 10.878148 0.14349340
4 5.783470 -0.01085600 4 5.751777 -0.28035140
5 2.811093 0.25078300 5 3.041228 -0.28847700
6 1.366350 0.44727600 6 1.608037 0.17248640
7 0.664123 0.34725400 7 0.850243 0.55290080
8 0.322801 0.08065200 8 0.449563 0.46769880
9 0.156900 0.00120800 9 0.237704 0.09929150
10 0.076262 0.00040900 10 0.125685 0.00665130
11 0.037068 0.00011200 11 0.066456 -0.00192570
12 0.018017 0.00007200 12 0.035138 0.00096120
S 12 13 0.018579 -0.00024390
1 50.364926 0.00021200 S 13
2 24.480199 0.00037900 1 38.909972 -0.00018310
3 11.898760 0.01958200 2 20.573489 0.00425520
4 5.783470 0.00062300 3 10.878148 -0.03727720
5 2.811093 -0.04578100 4 5.751777 0.07704740
6 1.366350 -0.08872800 5 3.041228 0.07822310
7 0.664123 -0.11295200 6 1.608037 -0.05175260
8 0.322801 -0.10839600 7 0.850243 -0.17462310
9 0.156900 0.00990100 8 0.449563 -0.25326320
10 0.076262 0.35541800 9 0.237704 -0.16061050
11 0.037068 0.56145100 10 0.125685 0.12654760
12 0.018017 0.19899800 11 0.066456 0.46487670
S 1 12 0.035138 0.47840060
1 0.073591 1.00000000 13 0.018579 0.15642960
S 1 P 12
1 0.036796 1.00000000 1 31.519451 -0.00013110
P 12 2 15.831494 0.00581110
1 77.769943 0.00005400 3 7.951795 -0.04461000
2 42.060816 -0.00001600 4 3.994003 -0.04239180
3 22.748020 0.01257100 5 2.006096 0.18028850
4 12.302957 0.07960100 6 1.007616 0.40747440
5 6.653887 0.14044200 7 0.506102 0.38646720
6 3.598664 0.21214100 8 0.254203 0.15452190
7 1.946289 0.26179900 9 0.127681 0.01706770
8 1.052624 0.25582000 10 0.064131 0.00315970
9 0.569297 0.18035900 11 0.032211 -0.00022470
10 0.307897 0.07216500 12 0.016179 0.00016830
11 0.166522 0.01066300 P 12
12 0.090061 0.00153800 1 31.519451 0.00002060
P 12 2 15.831494 -0.00124550
1 77.769943 -0.00065600 3 7.951795 0.01011140
2 42.060816 0.00313700 4 3.994003 0.00894270
3 22.748020 -0.01100400 5 2.006096 -0.04458680
4 12.302957 0.00937600 6 1.007616 -0.09627520
5 6.653887 -0.06647900 7 0.506102 -0.11300730
6 3.598664 0.05895900 8 0.254203 -0.06533320
7 1.946289 -0.22105000 9 0.127681 0.14680910
8 1.052624 0.30349100 10 0.064131 0.44119800
9 0.569297 -0.67170500 11 0.032211 0.42763180
10 0.307897 1.06436000 12 0.016179 0.12519670
11 0.166522 -1.53048900 D 11
12 0.090061 1.84316700 1 28.997930 0.00227830
P 1 2 13.712713 0.01197270
1 0.063647 1.00000000 3 6.484549 0.02273230
P 1 4 3.066452 0.06997740
1 0.031823 1.00000000 5 1.450082 0.12588700
D 1 6 0.685723 0.17597110
1 0.093145 1.00000000 7 0.324269 0.20962750
D 1 8 0.153342 0.25661550
1 0.046573 1.00000000 9 0.072513 0.28874140
10 0.034291 0.22477940
MAGNESIUM 11 0.016216 0.08294810
S 12 S 1
1 63.931893 -0.00079400 1 1.383790 1.00000000
2 31.602596 0.00747900 S 1
3 15.621687 -0.13624600 1 0.701508 1.00000000
4 7.722059 -0.03203300 S 1
5 3.817142 0.21682300 1 0.066369 1.00000000
6 1.886877 0.45136400 S 1
7 0.932714 0.37759900 1 0.026432 1.00000000
8 0.461056 0.09431900 S 1
9 0.227908 0.00170300 1 0.006700 1.00000000
10 0.112659 0.00048500 P 1
11 0.055689 -0.00015100 1 0.563426 1.00000000
12 0.027528 0.00003100 P 1
S 12 1 0.261483 1.00000000
1 63.931893 0.00010600 P 1
2 31.602596 -0.00108600 1 0.076223 1.00000000
3 15.621687 0.02867600 P 1
4 7.722059 0.00578100 1 0.027633 1.00000000
5 3.817142 -0.05065300 P 1
6 1.886877 -0.11687700 1 0.005400 1.00000000
7 0.932714 -0.16512100 D 1
8 0.461056 -0.11801600 1 1.493098 1.00000000
9 0.227908 0.10836500 D 1
10 0.112659 0.41475500 1 0.050522 1.00000000
11 0.055689 0.47763300 D 1
12 0.027528 0.17347600 1 0.008800 1.00000000
S 1
1 0.041150 1.00000000
S 1
1 0.020575 1.00000000
P 12
1 28.231094 0.01131700
2 14.891993 0.08703900
3 7.855575 0.16268300
4 4.143841 0.24138600
5 2.185889 0.29006400
6 1.153064 0.25299100
7 0.608245 0.13309700
8 0.320851 0.02894100
9 0.169250 0.00320900
10 0.089280 0.00026800
11 0.047095 0.00025700
12 0.024843 -0.00003700
P 12
1 28.231094 -0.00182200
2 14.891993 -0.01360300
3 7.855575 -0.02570000
4 4.143841 -0.03907600
5 2.185889 -0.04877900
6 1.153064 -0.04599000
7 0.608245 -0.03165800
8 0.320851 0.04917800
9 0.169250 0.18690900
10 0.089280 0.37939600
11 0.047095 0.33543100
12 0.024843 0.18405800
P 1
1 0.038365 1.00000000
P 1
1 0.019183 1.00000000
D 1
1 0.196017 1.00000000
D 1
1 0.098008 1.00000000
ALUMINUM
S 12
1 78.990577 -0.00048100
2 39.484884 0.01309500
3 19.737241 -0.14615300
4 9.866021 -0.04520600
5 4.931711 0.19070800
6 2.465206 0.45320700
7 1.232278 0.39882400
8 0.615977 0.10364800
9 0.307907 0.00224700
10 0.153913 0.00079000
11 0.076936 -0.00014000
12 0.038458 0.00006400
S 12
1 78.990577 0.00002400
2 39.484884 -0.00262700
3 19.737241 0.03694800
4 9.866021 0.01070500
5 4.931711 -0.05334200
6 2.465206 -0.14418800
7 1.232278 -0.21396900
8 0.615977 -0.12558500
9 0.307907 0.19397000
10 0.153913 0.48467400
11 0.076936 0.41941400
12 0.038458 0.11043000
S 1
1 0.062950 1.00000000
S 1
1 0.030399 1.00000000
P 12
1 33.993368 0.01190800
2 17.617051 0.09748500
3 9.130030 0.18047400
4 4.731635 0.26552200
5 2.452168 0.30797700
6 1.270835 0.23506100
7 0.658610 0.08963100
8 0.341324 0.01108300
9 0.176891 0.00157700
10 0.091674 0.00000700
11 0.047510 0.00021500
12 0.024622 -0.00002200
P 12
1 33.993368 -0.00218300
2 17.617051 -0.01736200
3 9.130030 -0.03229200
4 4.731635 -0.04981000
5 2.452168 -0.05992600
6 1.270835 -0.05255300
7 0.658610 0.00198900
8 0.341324 0.13005200
9 0.176891 0.28008900
10 0.091674 0.37433900
11 0.047510 0.27285700
12 0.024622 0.08514500
P 1
1 0.053015 1.00000000
P 1
1 0.014456 1.00000000
D 1
1 0.189387 1.00000000
D 1
1 0.053602 1.00000000
SILICON
S 12
1 96.651837 -0.00044000
2 48.652547 0.01867100
3 24.490692 -0.15435300
4 12.328111 -0.05773800
5 6.205717 0.16808700
6 3.123831 0.45342800
7 1.572472 0.41767500
8 0.791550 0.11190100
9 0.398450 0.00333700
10 0.200572 0.00099500
11 0.100964 -0.00003800
12 0.050823 0.00006900
S 12
1 96.651837 -0.00000400
2 48.652547 -0.00442100
3 24.490692 0.04336200
4 12.328111 0.01585300
5 6.205717 -0.05170600
6 3.123831 -0.16289500
7 1.572472 -0.25021800
8 0.791550 -0.12421600
9 0.398450 0.24632500
10 0.200572 0.50589900
11 0.100964 0.38631400
12 0.050823 0.08770100
S 1
1 0.086279 1.00000000
S 1
1 0.052598 1.00000000
P 12
1 40.315996 0.01293800
2 21.171265 0.09812900
3 11.117733 0.17932400
4 5.838290 0.26388600
5 3.065879 0.30927200
6 1.609995 0.23274800
7 0.845462 0.08590000
8 0.443980 0.01026000
9 0.233149 0.00156000
10 0.122434 -0.00000300
11 0.064294 0.00023200
12 0.033763 -0.00002300
P 12
1 40.315996 0.00283300
2 21.171265 0.02086900
3 11.117733 0.03823600
4 5.838290 0.05967900
5 3.065879 0.07277600
6 1.609995 0.06112900
7 0.845462 -0.01677600
8 0.443980 -0.17225900
9 0.233149 -0.32119600
10 0.122434 -0.36282800
11 0.064294 -0.22078900
12 0.033763 -0.05515200
P 1
1 0.079370 1.00000000
P 1
1 0.025699 1.00000000
D 1
1 0.274454 1.00000000
D 1
1 0.082112 1.00000000
PHOSPHORUS
S 12
1 269.443884 0.00005500
2 127.601401 -0.00062400
3 60.428603 0.01940000
4 28.617367 -0.16550900
5 13.552418 -0.05426500
6 6.418062 0.25444000
7 3.039422 0.54966100
8 1.439389 0.32228500
9 0.681656 0.02663200
10 0.322814 0.00420300
11 0.152876 -0.00123300
12 0.072398 0.00049700
S 12
1 269.443884 0.00001800
2 127.601401 -0.00002600
3 60.428603 -0.00493300
4 28.617367 0.05012000
5 13.552418 0.01580100
6 6.418062 -0.08446300
7 3.039422 -0.24674200
8 1.439389 -0.27632600
9 0.681656 0.10027400
10 0.322814 0.51720100
11 0.152876 0.47975800
12 0.072398 0.12409900
S 1
1 0.111116 1.00000000
S 1
1 0.070425 1.00000000
P 12
1 48.154282 0.01288400
2 25.406431 0.09709500
3 13.404555 0.17821500
4 7.072308 0.26596400
5 3.731384 0.31293300
6 1.968696 0.23068600
7 1.038693 0.08048900
8 0.548020 0.00908500
9 0.289138 0.00124800
10 0.152550 -0.00006600
11 0.080486 0.00012900
12 0.042465 -0.00002900
P 12
1 48.154282 -0.00315200
2 25.406431 -0.02300600
3 13.404555 -0.04239800
4 7.072308 -0.06747700
5 3.731384 -0.08295200
6 1.968696 -0.06602600
7 1.038693 0.03446800
8 0.548020 0.20901800
9 0.289138 0.34717900
10 0.152550 0.34480600
11 0.080486 0.18173100
12 0.042465 0.03664900
P 1
1 0.110006 1.00000000
P 1
1 0.032651 1.00000000
D 1
1 0.373518 1.00000000
D 1
1 0.111363 1.00000000
SULFUR
S 12
1 306.317903 0.00006400
2 146.602801 -0.00078500
3 70.163647 0.02247100
4 33.580104 -0.16987100
5 16.071334 -0.06189700
6 7.691691 0.24003900
7 3.681219 0.55164900
8 1.761820 0.33438600
9 0.843202 0.03132300
10 0.403554 0.00443600
11 0.193140 -0.00101500
12 0.092436 0.00050700
S 12
1 306.317903 0.00002100
2 146.602801 -0.00000400
3 70.163647 -0.00611900
4 33.580104 0.05447100
5 16.071334 0.01934400
6 7.691691 -0.08383900
7 3.681219 -0.26532200
8 1.761820 -0.29306500
9 0.843202 0.11373000
10 0.403554 0.52928200
11 0.193140 0.46625400
12 0.092436 0.12580000
S 1
1 0.138193 1.00000000
S 1
1 0.091639 1.00000000
P 12
1 55.148271 0.01344700
2 29.056588 0.10167000
3 15.309371 0.18519200
4 8.066220 0.27583600
5 4.249940 0.31707300
6 2.239213 0.21706600
7 1.179799 0.06576500
8 0.621614 0.00651700
9 0.327517 0.00111100
10 0.172562 0.00022200
11 0.090920 0.00018100
12 0.047904 0.00000800
P 12
1 55.148271 0.00354200
2 29.056588 0.02579700
3 15.309371 0.04726000
4 8.066220 0.07559400
5 4.249940 0.09198000
6 2.239213 0.06206700
7 1.179799 -0.07125300
8 0.621614 -0.25020600
9 0.327517 -0.34929500
10 0.172562 -0.31270000
11 0.090920 -0.15589800
12 0.047904 -0.03041800
P 1
1 0.132347 1.00000000
P 1
1 0.043576 1.00000000
D 1
1 0.480399 1.00000000
D 1
1 0.145431 1.00000000
CHLORINE
S 10
1 15.583847 0.002501
2 8.858485 -0.010046
3 5.035519 0.085810
4 2.862391 -0.290136
5 1.627098 -0.140314
6 0.924908 0.146839
7 0.525755 0.392484
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
1 0.648040 1.000000
S 1
1 0.151979 1.000000
P 10
1 7.682894 -0.004609
2 4.507558 -0.001798
3 2.644587 -0.068614
4 1.551581 0.062352
5 0.910313 0.166337
6 0.534081 0.282292
7 0.313346 0.275967
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
1 0.633351 1.000000
P 1
1 0.405005 1.000000
D 1
1 0.633222 1.000000
D 1
1 0.211734 1.000000
ARGON
S 12
1 400.805381 0.00009200
2 194.251428 -0.00125400
3 94.144487 0.02887900
4 45.627384 -0.17710600
5 22.113437 -0.07716500
6 10.717338 0.21018700
7 5.194187 0.55436900
8 2.517377 0.35907000
9 1.220054 0.04076900
10 0.591302 0.00508700
11 0.286576 -0.00064400
12 0.138890 0.00053300
S 12
1 400.805381 0.00001900
2 194.251428 0.00011400
3 94.144487 -0.00869300
4 45.627384 0.06117500
5 22.113437 0.02679200
6 10.717338 -0.07778000
7 5.194187 -0.29074700
8 2.517377 -0.32003600
9 1.220054 0.12393300
10 0.591302 0.53916300
11 0.286576 0.45626000
12 0.138890 0.13189200
S 1
1 0.200844 1.00000000
S 1
1 0.100422 1.00000000
P 12
1 71.845693 0.01423900
2 38.318786 0.10317800
3 20.437263 0.18518400
4 10.900182 0.27635700
5 5.813595 0.31813000
6 3.100671 0.21149400
7 1.653738 0.06192600
8 0.882019 0.00582100
9 0.470423 0.00083800
10 0.250899 -0.00004700
11 0.133817 0.00007700
12 0.071371 -0.00001800
P 12
1 71.845693 0.00414500
2 38.318786 0.02880000
3 20.437263 0.05191600
4 10.900182 0.08435600
5 5.813595 0.10330300
6 3.100671 0.05976300
7 1.653738 -0.09852400
8 0.882019 -0.27287100
9 0.470423 -0.34211200
10 0.250899 -0.28931700
11 0.133817 -0.14332900
12 0.071371 -0.03249500
P 1
1 0.205249 1.00000000
P 1
1 0.102624 1.00000000
D 1
1 0.745011 1.00000000
D 1
1 0.372505 1.00000000
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
@ -1522,7 +1296,21 @@ 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
1 104.471138 0.00074100 1 104.471138 0.00074100
@ -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
)^")" ) )^")" )

113
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
@ -434,31 +475,35 @@ Basis set (read-only) ::
let to_string b = let to_string b =
Printf.sprintf " Printf.sprintf "
ao_basis = %s ao_basis = %s
ao_num = %s ao_num = %s
ao_prim_num = %s ao_prim_num = %s
ao_prim_num_max = %s ao_prim_num_max = %s
ao_nucl = %s ao_nucl = %s
ao_power = %s ao_power = %s
ao_coef = %s ao_coef = %s
ao_expo = %s ao_expo = %s
ao_cartesian = %s ao_cartesian = %s
md5 = %s ao_normalized = %s
primitives_normalized = %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 ;
@ -190,7 +191,7 @@ 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

37
src/ao_basis/aos.irp.f
View File

@ -20,25 +20,38 @@ 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)
do j=1,ao_prim_num(i) ! Normalization of the primitives
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) if (primitives_normalized) then
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) do j=1,ao_prim_num(i)
enddo call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
else
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)
enddo
endif
! Normalization of the contracted basis functions ! Normalization of the contracted basis functions
norm = 0.d0 if (ao_normalized) then
do j=1,ao_prim_num(i) norm = 0.d0
do k=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,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) do k=1,ao_prim_num(i)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
enddo norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) enddo
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) ]

10
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
@ -75,11 +77,11 @@ 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
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
IF (DO_PSEUDO) THEN endif
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
if (write_ao_integrals_n_e) then if (write_ao_integrals_n_e) then

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

271
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -18,89 +18,89 @@ double precision function ao_two_e_integral(i,j,k,l)
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then 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
num_i = ao_nucl(i) num_i = ao_nucl(i)
num_j = ao_nucl(j) num_j = ao_nucl(j)
num_k = ao_nucl(k) num_k = ao_nucl(k)
num_l = ao_nucl(l) num_l = ao_nucl(l)
ao_two_e_integral = 0.d0 ao_two_e_integral = 0.d0
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3 do p = 1, 3
I_power(p) = ao_power(i,p) I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p) J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p) K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p) L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p) I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p) J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p) K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p) L_center(p) = nucl_coord(num_l,p)
enddo enddo
double precision :: coef1, coef2, coef3, coef4 double precision :: coef1, coef2, coef3, coef4
double precision :: p_inv,q_inv double precision :: p_inv,q_inv
double precision :: general_primitive_integral double precision :: general_primitive_integral
do p = 1, ao_prim_num(i) do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p,i) coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
I_power,J_power,I_center,J_center,dim1) I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp p_inv = 1.d0/pp
do r = 1, ao_prim_num(k) do r = 1, ao_prim_num(k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1) K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, & integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, & P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q) Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_two_e_integral = ao_two_e_integral + coef4 * integral ao_two_e_integral = ao_two_e_integral + coef4 * integral
enddo ! s enddo ! s
enddo ! r enddo ! r
enddo ! q enddo ! q
enddo ! p enddo ! p
else else
do p = 1, 3 do p = 1, 3
I_power(p) = ao_power(i,p) I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p) J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p) K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p) L_power(p) = ao_power(l,p)
enddo enddo
double precision :: ERI double precision :: ERI
do p = 1, ao_prim_num(i) do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p,i) coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j) do q = 1, ao_prim_num(j)
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
do r = 1, ao_prim_num(k) do r = 1, ao_prim_num(k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l) do s = 1, ao_prim_num(l)
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
integral = ERI( & integral = ERI( &
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
I_power(1),J_power(1),K_power(1),L_power(1), & I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), & I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3)) I_power(3),J_power(3),K_power(3),L_power(3))
ao_two_e_integral = ao_two_e_integral + coef4 * integral ao_two_e_integral = ao_two_e_integral + coef4 * integral
enddo ! s enddo ! s
enddo ! r enddo ! r
enddo ! q enddo ! q
enddo ! p enddo ! p
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
@ -357,66 +350,72 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) 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)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull if (.True.) then
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') ! Avoid openMP
integral = ao_two_e_integral(1,1,1,1)
character(len=:), allocatable :: task
allocate(character(len=ao_num*12) :: task)
write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
do l=1,ao_num
write(task,fmt) (i,l, i=1,l)
integer, external :: add_task_to_taskserver
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
stop 'Unable to add task to server'
endif endif
enddo
deallocate(task)
integer, external :: zmq_set_running integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals')
print *, irp_here, ': Failed in zmq_set_running'
endif
PROVIDE nproc character(len=:), allocatable :: task
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) allocate(character(len=ao_num*12) :: task)
i = omp_get_thread_num() write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
if (i==0) then do l=1,ao_num
call ao_two_e_integrals_in_map_collector(zmq_socket_pull) write(task,fmt) (i,l, i=1,l)
else integer, external :: add_task_to_taskserver
call ao_two_e_integrals_in_map_slave_inproc(i) if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
stop 'Unable to add task to server'
endif endif
!$OMP END PARALLEL enddo
deallocate(task)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') integer, external :: zmq_set_running
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
PROVIDE nproc
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call ao_two_e_integrals_in_map_collector(zmq_socket_pull)
else
call ao_two_e_integrals_in_map_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals')
print*, 'Sorting the map' print*, 'Sorting the map'
call map_sort(ao_integrals_map) call map_sort(ao_integrals_map)
call cpu_time(cpu_2) call cpu_time(cpu_2)
call wall_time(wall_2) call wall_time(wall_2)
integer(map_size_kind) :: get_ao_map_size, ao_map_size integer(map_size_kind) :: get_ao_map_size, ao_map_size
ao_map_size = get_ao_map_size() ao_map_size = get_ao_map_size()
print*, 'AO integrals provided:' print*, 'AO integrals provided:'
print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB'
print*, ' Number of AO integrals :', ao_map_size print*, ' Number of AO integrals :', ao_map_size
print*, ' cpu time :',cpu_2 - cpu_1, 's' print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
ao_two_e_integrals_in_map = .True. ao_two_e_integrals_in_map = .True.
if (write_ao_two_e_integrals.and.mpi_master) then
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
endif
if (write_ao_two_e_integrals.and.mpi_master) then
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
endif endif
END_PROVIDER END_PROVIDER
@ -1173,6 +1172,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
double precision :: integral, wall_0 double precision :: 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

19
src/becke_numerical_grid/EZFIO.cfg
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@ -14,3 +14,22 @@ type: double precision
doc: threshold on the weight of a given grid point doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-20 default: 1.e-20
[my_grid_becke]
type: logical
doc: if True, the number of angular and radial grid points are read from EZFIO
interface: ezfio,provider,ocaml
default: False
[my_n_pt_r_grid]
type: integer
doc: Number of radial grid points given from input
interface: ezfio,provider,ocaml
default: 300
[my_n_pt_a_grid]
type: integer
doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
interface: ezfio,provider,ocaml
default: 1202

7
src/becke_numerical_grid/grid_becke.irp.f
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@ -8,7 +8,8 @@
! !
! These numbers are automatically set by setting the grid_type_sgn parameter ! These numbers are automatically set by setting the grid_type_sgn parameter
END_DOC END_DOC
select case (grid_type_sgn) if(.not.my_grid_becke)then
select case (grid_type_sgn)
case(0) case(0)
n_points_radial_grid = 23 n_points_radial_grid = 23
n_points_integration_angular = 170 n_points_integration_angular = 170
@ -25,6 +26,10 @@ select case (grid_type_sgn)
write(*,*) '!!! Quadrature grid not available !!!' write(*,*) '!!! Quadrature grid not available !!!'
stop stop
end select end select
else
n_points_radial_grid = my_n_pt_r_grid
n_points_integration_angular = my_n_pt_a_grid
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, n_points_grid_per_atom] BEGIN_PROVIDER [integer, n_points_grid_per_atom]

32
src/becke_numerical_grid/list_angular_grid Normal file
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@ -0,0 +1,32 @@
0006
0014
0026
0038
0050
0074
0086
0110
0146
0170
0194
0230
0266
0302
0350
0434
0590
0770
0974
1202
1454
1730
2030
2354
2702
3074
3470
3890
4334
4802
5294
5810

152
src/cas_based_on_top/two_body_dens_rout.irp.f Normal file
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@ -0,0 +1,152 @@
subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
implicit none
BEGIN_DOC
! contribution from purely inactive orbitals to n2_{\Psi^B}(r_1,r_2) for a CAS wave function
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: two_bod_dens
integer :: i,j,m,n,i_m,i_n
integer :: i_i,i_j
double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
! You get all orbitals in r_1 and r_2
allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
call give_all_mos_at_r(r1,mos_array_r1)
call give_all_mos_at_r(r2,mos_array_r2)
! You extract the inactive orbitals
allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
do i_m = 1, n_inact_orb
mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m))
enddo
do i_m = 1, n_inact_orb
mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
enddo
two_bod_dens = 0.d0
! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
do m = 1, n_inact_orb ! electron 1
! You browse all OCCUPIED BETA electrons in the \mathcal{A} space
do n = 1, n_inact_orb ! electron 2
! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2)
two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n)
enddo
enddo
end
subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
BEGIN_DOC
! contribution from inactive and active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
END_DOC
implicit none
integer, intent(in) :: istate
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: two_bod_dens
integer :: i,orb_i,a,orb_a,n,m,b
double precision :: rho
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
two_bod_dens = 0.d0
! You get all orbitals in r_1 and r_2
allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
call give_all_mos_at_r(r1,mos_array_r1)
call give_all_mos_at_r(r2,mos_array_r2)
! You extract the inactive orbitals
allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
do i = 1, n_inact_orb
mos_array_inact_r1(i) = mos_array_r1(list_inact(i))
enddo
do i= 1, n_inact_orb
mos_array_inact_r2(i) = mos_array_r2(list_inact(i))
enddo
! You extract the active orbitals
allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
do i= 1, n_act_orb
mos_array_act_r1(i) = mos_array_r1(list_act(i))
enddo
do i= 1, n_act_orb
mos_array_act_r2(i) = mos_array_r2(list_act(i))
enddo
! Contracted density : intermediate quantity
two_bod_dens = 0.d0
do a = 1, n_act_orb
do i = 1, n_inact_orb
do b = 1, n_act_orb
rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate)
two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho
enddo
enddo
enddo
end
subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
BEGIN_DOC
! contribution from purely active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function
END_DOC
implicit none
integer, intent(in) :: istate
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: two_bod_dens
integer :: i,orb_i,a,orb_a,n,m,b,c,d
double precision :: rho
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
two_bod_dens = 0.d0
! You get all orbitals in r_1 and r_2
allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
call give_all_mos_at_r(r1,mos_array_r1)
call give_all_mos_at_r(r2,mos_array_r2)
! You extract the active orbitals
allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
do i= 1, n_act_orb
mos_array_act_r1(i) = mos_array_r1(list_act(i))
enddo
do i= 1, n_act_orb
mos_array_act_r2(i) = mos_array_r2(list_act(i))
enddo
! Contracted density : intermediate quantity
two_bod_dens = 0.d0
do a = 1, n_act_orb ! 1
do b = 1, n_act_orb ! 2
do c = 1, n_act_orb ! 1
do d = 1, n_act_orb ! 2
rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
enddo
enddo
enddo
enddo
end
subroutine give_n2_cas(r1,r2,istate,n2_psi)
implicit none
BEGIN_DOC
! returns mu(r), f_psi, n2_psi for a general cas wave function
END_DOC
integer, intent(in) :: istate
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out) :: n2_psi
double precision :: two_bod_dens_ii
double precision :: two_bod_dens_ia
double precision :: two_bod_dens_aa
! inactive-inactive part of n2_psi(r1,r2)
call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii)
! inactive-active part of n2_psi(r1,r2)
call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate)
! active-active part of n2_psi(r1,r2)
call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate)
n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
end

1
src/casscf/casscf.irp.f
View File

@ -5,6 +5,7 @@ program casscf
END_DOC END_DOC
call reorder_orbitals_for_casscf call reorder_orbitals_for_casscf
no_vvvv_integrals = .True. no_vvvv_integrals = .True.
touch no_vvvv_integrals
pt2_max = 0.02 pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals pt2_max SOFT_TOUCH no_vvvv_integrals pt2_max
call run_stochastic_cipsi call run_stochastic_cipsi

25
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)
@ -46,16 +46,17 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
i_iter = 1 i_iter = 1
endif endif
dt = 0.5d0 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,:))
@ -64,14 +65,20 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero 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

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

67
src/dft_one_e/effective_pot.irp.f
View File

@ -31,20 +31,73 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] &BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$ ! State-averaged potential in MO basis
!
END_DOC END_DOC
integer :: istate integer :: istate
effective_one_e_potential_sa(:,:) = 0.d0
effective_one_e_potential_without_kin_sa(:,:) = 0.d0
do istate = 1, N_states do istate = 1, N_states
call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1)) effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate)
effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
implicit none
integer :: i,j,istate
effective_one_e_potential = 0.d0
BEGIN_DOC
! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
!
! on the |MO| basis
!
! Taking the expectation value does not provide any energy, but
!
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
!
! and it is used in any RS-DFT based calculations
END_DOC
do istate = 1, N_states
do j = 1, mo_num
do i = 1, mo_num
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! State-averaged potential in AO basis
END_DOC
integer :: istate
ao_effective_one_e_potential_sa(:,:) = 0.d0
ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0
do istate = 1, N_states
ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate)
ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
enddo
END_PROVIDER

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

13
src/hartree_fock/10.hf.bats
View File

@ -5,12 +5,13 @@ 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 $1
qp edit --check qp edit --check
qp reset --mos qp reset --mos
qp run scf qp set scf_utils n_it_scf_max 50
qp run scf
# qp set_frozen_core # qp set_frozen_core
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh
@ -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

6
src/mo_two_e_ints/EZFIO.cfg
View File

@ -11,3 +11,9 @@ interface: ezfio,provider,ocaml
default: 1.e-15 default: 1.e-15
ezfio_name: threshold_mo ezfio_name: threshold_mo
[no_vvvv_integrals]
type: logical
doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
interface: ezfio,provider,ocaml
default: false

16
src/mo_two_e_ints/four_idx_novvvv.irp.f
View File

@ -1,11 +1,11 @@
BEGIN_PROVIDER [ logical, no_vvvv_integrals ] !BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
implicit none ! implicit none
BEGIN_DOC ! BEGIN_DOC
! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices ! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
END_DOC ! END_DOC
!
no_vvvv_integrals = .False. ! no_vvvv_integrals = .False.
END_PROVIDER !END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ] BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
implicit none implicit none
@ -56,6 +56,8 @@ subroutine four_idx_novvvv
BEGIN_DOC BEGIN_DOC
! Retransform MO integrals for next CAS-SCF step ! Retransform MO integrals for next CAS-SCF step
END_DOC END_DOC
print*,'Using partial transformation'
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
integer :: i,j,k,l,n_integrals integer :: i,j,k,l,n_integrals
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:) double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
double precision, external :: get_ao_two_e_integral double precision, external :: get_ao_two_e_integral

110
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l)
integer, intent(in) :: i,j,k,l integer, intent(in) :: i,j,k,l
double precision :: get_two_e_integral double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
PROVIDE mo_two_e_integrals_in_map
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map) mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
return return
@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze) double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i,j,kk,ll,m integer :: j
integer(key_kind),allocatable :: hash(:)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:) real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
kk=0
out_array = 0.d0
do j=1,sze do j=1,sze
do i=1,sze call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
kk += 1
!DIR$ FORCEINLINE
call two_e_integrals_index(i,j,k,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
enddo
enddo enddo
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
do ll=1,kk
m = iorder(ll)
i=pairs(1,m)
j=pairs(2,m)
out_array(i,j) = tmp_val(ll)
enddo
deallocate(pairs,hash,iorder,tmp_val)
end end
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_array(sze,sze) double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i,j,kk,ll,m integer :: j
integer(key_kind),allocatable :: hash(:)
integer ,allocatable :: pairs(:,:), iorder(:)
real(integral_kind), allocatable :: tmp_val(:)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
tmp_val(sze*sze))
kk=0
out_array = 0.d0
do j=1,sze do j=1,sze
do i=1,sze call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
kk += 1
!DIR$ FORCEINLINE
call two_e_integrals_index(i,k,j,l,hash(kk))
pairs(1,kk) = i
pairs(2,kk) = j
iorder(kk) = kk
enddo
enddo enddo
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
endif
call map_get_many(mo_integrals_map, hash, tmp_val, kk)
do ll=1,kk
m = iorder(ll)
i=pairs(1,m)
j=pairs(2,m)
out_array(i,j) = tmp_val(ll)
enddo
deallocate(pairs,hash,iorder,tmp_val)
end end
@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i integer :: i
integer(key_kind) :: hash(sze) double precision, external :: get_two_e_integral
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze do i=1,sze
!DIR$ FORCEINLINE out_val(i) = get_two_e_integral(k,i,l,i,map)
call two_e_integrals_index(k,i,l,i,hash(i))
enddo enddo
if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze)
else
call map_get_many(map, hash, tmp_val, sze)
! Conversion to double precision
do i=1,sze
out_val(i) = dble(tmp_val(i))
enddo
endif
end end
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i integer :: i
integer(key_kind) :: hash(sze) double precision, external :: get_two_e_integral
real(integral_kind) :: tmp_val(sze)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
integer :: kk
do i=1,sze do i=1,sze
!DIR$ FORCEINLINE out_val(i) = get_two_e_integral(k,i,i,l,map)
call two_e_integrals_index(k,i,i,l,hash(i))
enddo enddo
if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze)
else
call map_get_many(map, hash, tmp_val, sze)
! Conversion to double precision
do i=1,sze
out_val(i) = dble(tmp_val(i))
enddo
endif
end 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

114
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), &
@ -239,77 +246,70 @@ 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, &
C_vector_DIIS,size(C_vector_DIIS,1), &
X_vector_DIIS,size(X_vector_DIIS,1), &
rcond, &
ferr, &
berr, &
scratch,size(scratch), &
iwork, &
info &
)
if(info < 0) then AF(:,:) = B_matrix_DIIS(:,:)
stop 'bug in DIIS' call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info)
if (info /= 0) then
dim_DIIS = 0
return
endif
call dgecon( '1', dim_DIIS+1, AF, &
size(AF,1), anorm, rcond, scratch, iwork, info )
if (info /= 0) then
dim_DIIS = 0
return
endif
if (rcond < 1.d-14) then
dim_DIIS = 0
return
endif endif
if (rcond > 1.d-12) then ! Solve the linear system C = B.X
X_vector_DIIS = C_vector_DIIS
call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), &
ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info)
deallocate(scratch,AF,iwork)
if(info < 0) then
stop 'bug in DIIS'
endif
! Compute extrapolated Fock matrix ! Compute extrapolated Fock matrix
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num
Fock_matrix_AO_(i,j) = 0.d0 Fock_matrix_AO_(i,j) = 0.d0
enddo enddo
do k=1,dim_DIIS do k=1,dim_DIIS
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
do i=1,ao_num do i=1,ao_num
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
enddo
enddo
enddo enddo
!$OMP END PARALLEL DO enddo
enddo
else !$OMP END PARALLEL DO
dim_DIIS = 0
endif
end end

2
src/tools/molden.irp.f
View File

@ -17,7 +17,7 @@ program molden
write(i_unit_output,'(A)') '[Molden Format]' write(i_unit_output,'(A)') '[Molden Format]'
write(i_unit_output,'(A)') '[Atoms] AU' write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
do i = 1, nucl_num do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') & write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), & trim(element_name(int(nucl_charge(i)))), &

2
src/two_body_rdm/act_2_rdm.irp.f
View File

@ -2,6 +2,8 @@
BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! 12 12
! 1 2 1 2 == <ij|kl>
! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
! !
! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}> ! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}>

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

1
src/utils/integration.irp.f
View File

@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
P_new(0,1) = 0.d0 P_new(0,1) = 0.d0
P_new(0,2) = 0.d0 P_new(0,2) = 0.d0
P_new(0,3) = 0.d0 P_new(0,3) = 0.d0
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < thresh) then if (fact_k < thresh) then

138
src/utils/linear_algebra.irp.f
View File

@ -47,14 +47,14 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Compute A = U.D.Vt ! Compute A = U.D.Vt
! !
! LDx : leftmost dimension of x ! LDx : leftmost dimension of x
! !
! Dimension of A is m x n ! Dimension of A is m x n
! A,U,Vt are complex*16 ! A,U,Vt are complex*16
! D is double precision ! D is double precision
END_DOC END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n integer, intent(in) :: LDA, LDU, LDVt, m, n
complex*16, intent(in) :: A(LDA,n) complex*16, intent(in) :: A(LDA,n)
complex*16, intent(out) :: U(LDU,m) complex*16, intent(out) :: U(LDU,m)
@ -63,12 +63,12 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
complex*16,allocatable :: work(:) complex*16,allocatable :: work(:)
double precision,allocatable :: rwork(:) double precision,allocatable :: rwork(:)
integer :: info, lwork, i, j, k, lrwork integer :: info, lwork, i, j, k, lrwork
complex*16,allocatable :: A_tmp(:,:) complex*16,allocatable :: A_tmp(:,:)
allocate (A_tmp(LDA,n)) allocate (A_tmp(LDA,n))
A_tmp = A A_tmp = A
lrwork = 5*min(m,n) lrwork = 5*min(m,n)
! Find optimal size for temp arrays ! Find optimal size for temp arrays
allocate(work(1),rwork(lrwork)) allocate(work(1),rwork(lrwork))
lwork = -1 lwork = -1
@ -76,25 +76,25 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
D, U, LDU, Vt, LDVt, work, lwork, rwork, info) D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
lwork = int(work(1)) lwork = int(work(1))
deallocate(work) deallocate(work)
allocate(work(lwork)) allocate(work(lwork))
call zgesvd('A','A', m, n, A_tmp, LDA, & call zgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, rwork, info) D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
deallocate(work,rwork,A_tmp) deallocate(work,rwork,A_tmp)
if (info /= 0) then if (info /= 0) then
print *, info, ': SVD failed' print *, info, ': SVD failed'
stop stop
endif endif
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.
! !
! overlap : overlap matrix ! overlap : overlap matrix
! !
! LDA : leftmost dimension of overlap array ! LDA : leftmost dimension of overlap array
! !
@ -108,10 +108,11 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
! m : Coefficients matrix is MxN, ( array is (LDC,N) ) ! m : Coefficients matrix is MxN, ( array is (LDC,N) )
! !
END_DOC END_DOC
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(:,:)
@ -119,19 +120,19 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
complex*16, allocatable :: S(:,:) complex*16, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j integer :: info, i, j
if (n < 2) then if (n < 2) then
return return
endif endif
allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n)) allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
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
@ -139,39 +140,39 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
exit exit
endif endif
enddo enddo
do i=m+1,n do i=m+1,n
D(i) = 0.d0 D(i) = 0.d0
enddo enddo
do i=1,m do i=1,m
if ( D(i) >= 1.d5 ) then if ( D(i) >= 1.d5 ) then
print *, 'Warning: Basis set may have linear dependence problems' print *, 'Warning: Basis set may have linear dependence problems'
endif endif
enddo enddo
do j=1,n do j=1,n
do i=1,n do i=1,n
S(i,j) = U(i,j)*D(j) S(i,j) = U(i,j)*D(j)
enddo enddo
enddo enddo
do j=1,n do j=1,n
do i=1,n do i=1,n
U(i,j) = C(i,j) U(i,j) = C(i,j)
enddo enddo
enddo enddo
call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
deallocate (U, Vt, D, S) deallocate (U, Vt, D, S)
end end
subroutine ortho_qr_complex(A,LDA,m,n) subroutine ortho_qr_complex(A,LDA,m,n)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Orthogonalization using Q.R factorization ! Orthogonalization using Q.R factorization
! !
! A : matrix to orthogonalize ! A : matrix to orthogonalize
! !
! LDA : leftmost dimension of A ! LDA : leftmost dimension of A
@ -183,7 +184,7 @@ subroutine ortho_qr_complex(A,LDA,m,n)
END_DOC END_DOC
integer, intent(in) :: m,n, LDA integer, intent(in) :: m,n, LDA
complex*16, intent(inout) :: A(LDA,n) complex*16, intent(inout) :: A(LDA,n)
integer :: lwork, info integer :: lwork, info
integer, allocatable :: jpvt(:) integer, allocatable :: jpvt(:)
complex*16, allocatable :: tau(:), work(:) complex*16, allocatable :: tau(:), work(:)
@ -215,7 +216,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
END_DOC END_DOC
integer, intent(in) :: m,n, LDA integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n) double precision, intent(inout) :: A(LDA,n)
integer :: info integer :: info
integer, allocatable :: jpvt(:) integer, allocatable :: jpvt(:)
double precision, allocatable :: tau(:), work(:) double precision, allocatable :: tau(:), work(:)
@ -228,13 +229,13 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
! call dorg2r(m, n, n, A, LDA, tau, WORK, INFO) ! call dorg2r(m, n, n, A, LDA, tau, WORK, INFO)
! 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.
! !
! overlap : overlap matrix ! overlap : overlap matrix
! !
! LDA : leftmost dimension of overlap array ! LDA : leftmost dimension of overlap array
! !
@ -248,7 +249,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
! M : Coefficients matrix is MxN, ( array is (LDC,N) ) ! M : Coefficients matrix is MxN, ( array is (LDC,N) )
! !
END_DOC END_DOC
integer, intent(in) :: LDA, ldc, n, m integer, intent(in) :: LDA, ldc, n, m
complex*16, intent(in) :: overlap(lda,n) complex*16, intent(in) :: overlap(lda,n)
complex*16, intent(inout) :: C(ldc,n) complex*16, intent(inout) :: C(ldc,n)
@ -256,8 +257,9 @@ 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
return return
endif endif
@ -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))
@ -294,7 +297,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
endif endif
enddo enddo
!$OMP BARRIER !$OMP BARRIER
!$OMP DO !$OMP DO
do j=1,n do j=1,n
@ -303,11 +306,11 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
deallocate(U,Vt,S,D) deallocate(U,Vt,S,D)
end end
@ -340,15 +343,16 @@ 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(:)
complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:) complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:)
integer :: info, lwork integer :: info, lwork
@ -373,15 +377,15 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
print *, info, ':: SVD failed' print *, info, ':: SVD failed'
stop 1 stop 1
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
endif endif
enddo enddo
C = (0.d0,0.d0) C = (0.d0,0.d0)
do i=1,m do i=1,m
do j=1,n do j=1,n
@ -390,9 +394,9 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
enddo enddo
enddo enddo
enddo enddo
deallocate(U,D,Vt,work,A_tmp,rwork) deallocate(U,D,Vt,work,A_tmp,rwork)
end end
subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n) subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
@ -475,7 +479,7 @@ subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
end end
subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n) subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Diagonalize matrix H(complex) ! Diagonalize matrix H(complex)
! !
@ -617,7 +621,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
allocate (work(lwork),iwork(liwork),rwork(lrwork)) allocate (work(lwork),iwork(liwork),rwork(lrwork))
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info ) rwork, lrwork, iwork, liwork, info )
deallocate(work,iwork,rwork) deallocate(work,iwork,rwork)
if (info < 0) then if (info < 0) then
@ -640,7 +644,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
end end
subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Diagonalize matrix H (complex) ! Diagonalize matrix H (complex)
! !
@ -695,10 +699,10 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
do j=1,n do j=1,n
print *, H(i,j) print *, H(i,j)
enddo enddo
enddo enddo
stop 1 stop 1
end if end if
eigvectors = (0.d0,0.d0) eigvectors = (0.d0,0.d0)
eigvalues = 0.d0 eigvalues = 0.d0
do j = 1, n do j = 1, n
@ -708,12 +712,12 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
enddo enddo
enddo enddo
deallocate(A,eigenvalues) deallocate(A,eigenvalues)
end end
subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda) subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! performs u1 += u0 * matrix ! performs u1 += u0 * matrix
END_DOC END_DOC
integer, intent(in) :: sze,lda integer, intent(in) :: sze,lda
complex*16, intent(in) :: u0(sze) complex*16, intent(in) :: u0(sze)
@ -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
@ -840,7 +845,7 @@ subroutine ortho_qr(A,LDA,m,n)
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648 ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1))) LWORK=max(n,int(WORK(1)))
deallocate(WORK) deallocate(WORK)
allocate(WORK(LWORK)) allocate(WORK(LWORK))
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
@ -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)

54
src/utils/shank.irp.f Normal file
View File

@ -0,0 +1,54 @@
double precision function shank_general(array,n,nmax)
implicit none
integer, intent(in) :: n,nmax
double precision, intent(in) :: array(0:nmax) ! array of the partial sums
integer :: ntmp,i
double precision :: sum(0:nmax),shank1(0:nmax)
if(n.lt.3)then
print*,'You asked to Shank a sum but the order is smaller than 3 ...'
print*,'n = ',n
print*,'stopping ....'
stop
endif
ntmp = n
sum = array
i = 0
do while(ntmp.ge.2)
i += 1
! print*,'i = ',i
call shank(sum,ntmp,nmax,shank1)
ntmp = ntmp - 2
sum = shank1
shank_general = shank1(ntmp)
enddo
end
subroutine shank(array,n,nmax,shank1)
implicit none
integer, intent(in) :: n,nmax
double precision, intent(in) :: array(0:nmax)
double precision, intent(out) :: shank1(0:nmax)
integer :: i,j
double precision :: shank_function
do i = 1, n-1
shank1(i-1) = shank_function(array,i,nmax)
enddo
end
double precision function shank_function(array,i,n)
implicit none
integer, intent(in) :: i,n
double precision, intent(in) :: array(0:n)
double precision :: b_n, b_n1
b_n = array(i) - array(i-1)
b_n1 = array(i+1) - array(i)
if(dabs(b_n1-b_n).lt.1.d-12)then
shank_function = array(i+1)
else
shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n)
endif
end

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

@ -585,7 +585,7 @@ 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=1200,1,-1 do i=360,1,-1
rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0) rc = f77_zmq_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