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

data/basis/aug-cc-pcvdz_ecp_ccecp

@@ -1,519 +1,195 @@
-HYDROGEN
+! Obtained from
-S  8
+! https://pseudopotentiallibrary.org
-  1      23.843185  0.00411490
-  2      10.212443  0.01046440
-  3       4.374164  0.02801110
-  4       1.873529  0.07588620
-  5       0.802465  0.18210620
-  6       0.343709  0.34852140
-  7       0.147217  0.37823130
-  8       0.063055  0.11642410
-S  1
-  1       0.040680  1.00000000
-S  1
-  1       0.139013  1.00000000
-P  1
-  1       0.166430  1.00000000
-P  1
-  1       0.740212  1.00000000
 
-SODIUM
+$DATA
-S   12
-  1      50.364926   -0.00144900
-  2      24.480199   -0.00059000
-  3      11.898760   -0.11881800
-  4       5.783470   -0.01085600
-  5       2.811093    0.25078300
-  6       1.366350    0.44727600
-  7       0.664123    0.34725400
-  8       0.322801    0.08065200
-  9       0.156900    0.00120800
- 10       0.076262    0.00040900
- 11       0.037068    0.00011200
- 12       0.018017    0.00007200
-S   12
-  1      50.364926    0.00021200
-  2      24.480199    0.00037900
-  3      11.898760    0.01958200
-  4       5.783470    0.00062300
-  5       2.811093   -0.04578100
-  6       1.366350   -0.08872800
-  7       0.664123   -0.11295200
-  8       0.322801   -0.10839600
-  9       0.156900    0.00990100
- 10       0.076262    0.35541800
- 11       0.037068    0.56145100
- 12       0.018017    0.19899800
-S   1
-  1       0.073591    1.00000000
-S   1
-  1       0.036796    1.00000000
-P   12
-  1      77.769943    0.00005400
-  2      42.060816   -0.00001600
-  3      22.748020    0.01257100
-  4      12.302957    0.07960100
-  5       6.653887    0.14044200
-  6       3.598664    0.21214100
-  7       1.946289    0.26179900
-  8       1.052624    0.25582000
-  9       0.569297    0.18035900
- 10       0.307897    0.07216500
- 11       0.166522    0.01066300
- 12       0.090061    0.00153800
-P   12
-  1      77.769943   -0.00065600
-  2      42.060816    0.00313700
-  3      22.748020   -0.01100400
-  4      12.302957    0.00937600
-  5       6.653887   -0.06647900
-  6       3.598664    0.05895900
-  7       1.946289   -0.22105000
-  8       1.052624    0.30349100
-  9       0.569297   -0.67170500
- 10       0.307897    1.06436000
- 11       0.166522   -1.53048900
- 12       0.090061    1.84316700
-P   1
-  1       0.063647    1.00000000
-P   1
-  1       0.031823    1.00000000
-D   1
-  1       0.093145    1.00000000
-D   1
-  1       0.046573    1.00000000
 
-MAGNESIUM
+POTASSIUM
-S   12
+S  13
-  1      63.931893   -0.00079400
+  1      33.190598  0.00093460
-  2      31.602596    0.00747900
+  2      17.266513  -0.01746080
-  3      15.621687   -0.13624600
+  3       8.982438  0.15299840
-  4       7.722059   -0.03203300
+  4       4.672871  -0.34050680
-  5       3.817142    0.21682300
+  5       2.430935  -0.22863440
-  6       1.886877    0.45136400
+  6       1.264628  0.22672980
-  7       0.932714    0.37759900
+  7       0.657889  0.54910420
-  8       0.461056    0.09431900
+  8       0.342249  0.42310450
-  9       0.227908    0.00170300
+  9       0.178046  0.09104080
- 10       0.112659    0.00048500
+ 10       0.092623  0.00345520
- 11       0.055689   -0.00015100
+ 11       0.048185  -0.00028370
- 12       0.027528    0.00003100
+ 12       0.025067  0.00055460
-S   12
+ 13       0.013040  0.00000310
-  1      63.931893    0.00010600
+S  13
-  2      31.602596   -0.00108600
+  1      33.190598  -0.00013550
-  3      15.621687    0.02867600
+  2      17.266513  0.00327580
-  4       7.722059    0.00578100
+  3       8.982438  -0.03127550
-  5       3.817142   -0.05065300
+  4       4.672871  0.07304500
-  6       1.886877   -0.11687700
+  5       2.430935  0.04905170
-  7       0.932714   -0.16512100
+  6       1.264628  -0.05320270
-  8       0.461056   -0.11801600
+  7       0.657889  -0.13678160
-  9       0.227908    0.10836500
+  8       0.342249  -0.16629980
- 10       0.112659    0.41475500
+  9       0.178046  -0.15469740
- 11       0.055689    0.47763300
+ 10       0.092623  0.00178980
- 12       0.027528    0.17347600
+ 11       0.048185  0.40887000
-S   1
+ 12       0.025067  0.56715150
-  1       0.041150    1.00000000
+ 13       0.013040  0.18420760
-S   1
-  1       0.020575    1.00000000
 P  12
-  1      28.231094    0.01131700
+  1      25.955983  0.00005310
-  2      14.891993    0.08703900
+  2      12.863527  0.00359740
-  3       7.855575    0.16268300
+  3       6.375036  -0.04058580
-  4       4.143841    0.24138600
+  4       3.159405  -0.04220760
-  5       2.185889    0.29006400
+  5       1.565770  0.20965770
-  6       1.153064    0.25299100
+  6       0.775980  0.39509450
-  7       0.608245    0.13309700
+  7       0.384568  0.37504360
-  8       0.320851    0.02894100
+  8       0.190588  0.15682480
-  9       0.169250    0.00320900
+  9       0.094453  0.01966940
- 10       0.089280    0.00026800
+ 10       0.046810  0.00125380
- 11       0.047095    0.00025700
+ 11       0.023199  0.00029050
- 12       0.024843   -0.00003700
+ 12       0.011497  -0.00000980
 P  12
-  1      28.231094   -0.00182200
+  1      25.955983  -0.00001130
-  2      14.891993   -0.01360300
+  2      12.863527  -0.00050130
-  3       7.855575   -0.02570000
+  3       6.375036  0.00601080
-  4       4.143841   -0.03907600
+  4       3.159405  0.00570550
-  5       2.185889   -0.04877900
+  5       1.565770  -0.03288980
-  6       1.153064   -0.04599000
+  6       0.775980  -0.05912520
-  7       0.608245   -0.03165800
+  7       0.384568  -0.06798030
-  8       0.320851    0.04917800
+  8       0.190588  -0.04852530
-  9       0.169250    0.18690900
+  9       0.094453  0.02182800
- 10       0.089280    0.37939600
+ 10       0.046810  0.27827650
- 11       0.047095    0.33543100
+ 11       0.023199  0.48640440
- 12       0.024843    0.18405800
+ 12       0.011497  0.31832720
+D  11
+  1      25.002828  0.00002860
+  2      10.959775  -0.00030190
+  3       4.804124  0.00482980
+  4       2.105846  0.01402200
+  5       0.923080  0.02589140
+  6       0.404624  0.03605440
+  7       0.177364  0.04862730
+  8       0.077746  0.10242950
+  9       0.034079  0.28114010
+ 10       0.014938  0.51238900
+ 11       0.006548  0.25265610
+S  1
+  1       0.910504  1.00000000
+S  1
+  1       0.538624  1.00000000
+S  1
+  1       0.051786  1.00000000
+S  1
+  1       0.019252  1.00000000
+S  1
+  1       0.009626  1.00000000
 P  1
-  1       0.038365    1.00000000
+  1       0.479550  1.00000000
 P  1
-  1       0.019183    1.00000000
+  1       0.234482  1.00000000
+P  1
+  1       0.027763  1.00000000
+P  1
+  1       0.012100  1.00000000
+P  1
+  1       0.006050  1.00000000
 D  1
-  1       0.196017    1.00000000
+  1       1.034207  1.00000000
 D  1
-  1       0.098008    1.00000000
+  1       0.013386  1.00000000
+D  1
+  1       0.006693  1.00000000
 
-ALUMINUM
+CALCIUM
-S   12
+S  13
-  1      78.990577   -0.00048100
+  1      38.909972  0.00094450
-  2      39.484884    0.01309500
+  2      20.573489  -0.01770900
-  3      19.737241   -0.14615300
+  3      10.878148  0.14349340
-  4       9.866021   -0.04520600
+  4       5.751777  -0.28035140
-  5       4.931711    0.19070800
+  5       3.041228  -0.28847700
-  6       2.465206    0.45320700
+  6       1.608037  0.17248640
-  7       1.232278    0.39882400
+  7       0.850243  0.55290080
-  8       0.615977    0.10364800
+  8       0.449563  0.46769880
-  9       0.307907    0.00224700
+  9       0.237704  0.09929150
- 10       0.153913    0.00079000
+ 10       0.125685  0.00665130
- 11       0.076936   -0.00014000
+ 11       0.066456  -0.00192570
- 12       0.038458    0.00006400
+ 12       0.035138  0.00096120
-S   12
+ 13       0.018579  -0.00024390
-  1      78.990577    0.00002400
+S  13
-  2      39.484884   -0.00262700
+  1      38.909972  -0.00018310
-  3      19.737241    0.03694800
+  2      20.573489  0.00425520
-  4       9.866021    0.01070500
+  3      10.878148  -0.03727720
-  5       4.931711   -0.05334200
+  4       5.751777  0.07704740
-  6       2.465206   -0.14418800
+  5       3.041228  0.07822310
-  7       1.232278   -0.21396900
+  6       1.608037  -0.05175260
-  8       0.615977   -0.12558500
+  7       0.850243  -0.17462310
-  9       0.307907    0.19397000
+  8       0.449563  -0.25326320
- 10       0.153913    0.48467400
+  9       0.237704  -0.16061050
- 11       0.076936    0.41941400
+ 10       0.125685  0.12654760
- 12       0.038458    0.11043000
+ 11       0.066456  0.46487670
-S   1
+ 12       0.035138  0.47840060
-  1       0.062950    1.00000000
+ 13       0.018579  0.15642960
-S   1
-  1       0.030399    1.00000000
 P  12
-  1      33.993368    0.01190800
+  1      31.519451  -0.00013110
-  2      17.617051    0.09748500
+  2      15.831494  0.00581110
-  3       9.130030    0.18047400
+  3       7.951795  -0.04461000
-  4       4.731635    0.26552200
+  4       3.994003  -0.04239180
-  5       2.452168    0.30797700
+  5       2.006096  0.18028850
-  6       1.270835    0.23506100
+  6       1.007616  0.40747440
-  7       0.658610    0.08963100
+  7       0.506102  0.38646720
-  8       0.341324    0.01108300
+  8       0.254203  0.15452190
-  9       0.176891    0.00157700
+  9       0.127681  0.01706770
- 10       0.091674    0.00000700
+ 10       0.064131  0.00315970
- 11       0.047510    0.00021500
+ 11       0.032211  -0.00022470
- 12       0.024622   -0.00002200
+ 12       0.016179  0.00016830
 P  12
-  1      33.993368   -0.00218300
+  1      31.519451  0.00002060
-  2      17.617051   -0.01736200
+  2      15.831494  -0.00124550
-  3       9.130030   -0.03229200
+  3       7.951795  0.01011140
-  4       4.731635   -0.04981000
+  4       3.994003  0.00894270
-  5       2.452168   -0.05992600
+  5       2.006096  -0.04458680
-  6       1.270835   -0.05255300
+  6       1.007616  -0.09627520
-  7       0.658610    0.00198900
+  7       0.506102  -0.11300730
-  8       0.341324    0.13005200
+  8       0.254203  -0.06533320
-  9       0.176891    0.28008900
+  9       0.127681  0.14680910
- 10       0.091674    0.37433900
+ 10       0.064131  0.44119800
- 11       0.047510    0.27285700
+ 11       0.032211  0.42763180
- 12       0.024622    0.08514500
+ 12       0.016179  0.12519670
-P   1
+D  11
-  1       0.053015    1.00000000
+  1      28.997930  0.00227830
-P   1
+  2      13.712713  0.01197270
-  1       0.014456    1.00000000
+  3       6.484549  0.02273230
-D   1
+  4       3.066452  0.06997740
-  1       0.189387    1.00000000
+  5       1.450082  0.12588700
-D   1
+  6       0.685723  0.17597110
-  1       0.053602    1.00000000
+  7       0.324269  0.20962750
-
+  8       0.153342  0.25661550
-SILICON
+  9       0.072513  0.28874140
-S   12
+ 10       0.034291  0.22477940
-  1      96.651837   -0.00044000
+ 11       0.016216  0.08294810
-  2      48.652547    0.01867100
-  3      24.490692   -0.15435300
-  4      12.328111   -0.05773800
-  5       6.205717    0.16808700
-  6       3.123831    0.45342800
-  7       1.572472    0.41767500
-  8       0.791550    0.11190100
-  9       0.398450    0.00333700
- 10       0.200572    0.00099500
- 11       0.100964   -0.00003800
- 12       0.050823    0.00006900
-S   12
-  1      96.651837   -0.00000400
-  2      48.652547   -0.00442100
-  3      24.490692    0.04336200
-  4      12.328111    0.01585300
-  5       6.205717   -0.05170600
-  6       3.123831   -0.16289500
-  7       1.572472   -0.25021800
-  8       0.791550   -0.12421600
-  9       0.398450    0.24632500
- 10       0.200572    0.50589900
- 11       0.100964    0.38631400
- 12       0.050823    0.08770100
 S  1
-  1       0.086279    1.00000000
+  1       1.383790  1.00000000
 S  1
-  1       0.052598    1.00000000
+  1       0.701508  1.00000000
-P   12
-  1      40.315996    0.01293800
-  2      21.171265    0.09812900
-  3      11.117733    0.17932400
-  4       5.838290    0.26388600
-  5       3.065879    0.30927200
-  6       1.609995    0.23274800
-  7       0.845462    0.08590000
-  8       0.443980    0.01026000
-  9       0.233149    0.00156000
- 10       0.122434   -0.00000300
- 11       0.064294    0.00023200
- 12       0.033763   -0.00002300
-P   12
-  1      40.315996    0.00283300
-  2      21.171265    0.02086900
-  3      11.117733    0.03823600
-  4       5.838290    0.05967900
-  5       3.065879    0.07277600
-  6       1.609995    0.06112900
-  7       0.845462   -0.01677600
-  8       0.443980   -0.17225900
-  9       0.233149   -0.32119600
- 10       0.122434   -0.36282800
- 11       0.064294   -0.22078900
- 12       0.033763   -0.05515200
-P   1
-  1       0.079370    1.00000000
-P   1
-  1       0.025699    1.00000000
-D   1
-  1       0.274454    1.00000000
-D   1
-  1       0.082112    1.00000000
-
-PHOSPHORUS
-S   12
-  1     269.443884    0.00005500
-  2     127.601401   -0.00062400
-  3      60.428603    0.01940000
-  4      28.617367   -0.16550900
-  5      13.552418   -0.05426500
-  6       6.418062    0.25444000
-  7       3.039422    0.54966100
-  8       1.439389    0.32228500
-  9       0.681656    0.02663200
- 10       0.322814    0.00420300
- 11       0.152876   -0.00123300
- 12       0.072398    0.00049700
-S   12
-  1     269.443884    0.00001800
-  2     127.601401   -0.00002600
-  3      60.428603   -0.00493300
-  4      28.617367    0.05012000
-  5      13.552418    0.01580100
-  6       6.418062   -0.08446300
-  7       3.039422   -0.24674200
-  8       1.439389   -0.27632600
-  9       0.681656    0.10027400
- 10       0.322814    0.51720100
- 11       0.152876    0.47975800
- 12       0.072398    0.12409900
 S  1
-  1       0.111116    1.00000000
+  1       0.066369  1.00000000
 S  1
-  1       0.070425    1.00000000
+  1       0.026432  1.00000000
-P   12
-  1      48.154282    0.01288400
-  2      25.406431    0.09709500
-  3      13.404555    0.17821500
-  4       7.072308    0.26596400
-  5       3.731384    0.31293300
-  6       1.968696    0.23068600
-  7       1.038693    0.08048900
-  8       0.548020    0.00908500
-  9       0.289138    0.00124800
- 10       0.152550   -0.00006600
- 11       0.080486    0.00012900
- 12       0.042465   -0.00002900
-P   12
-  1      48.154282   -0.00315200
-  2      25.406431   -0.02300600
-  3      13.404555   -0.04239800
-  4       7.072308   -0.06747700
-  5       3.731384   -0.08295200
-  6       1.968696   -0.06602600
-  7       1.038693    0.03446800
-  8       0.548020    0.20901800
-  9       0.289138    0.34717900
- 10       0.152550    0.34480600
- 11       0.080486    0.18173100
- 12       0.042465    0.03664900
-P   1
-  1       0.110006    1.00000000
-P   1
-  1       0.032651    1.00000000
-D   1
-  1       0.373518    1.00000000
-D   1
-  1       0.111363    1.00000000
-
-SULFUR
-S   12
-  1     306.317903    0.00006400
-  2     146.602801   -0.00078500
-  3      70.163647    0.02247100
-  4      33.580104   -0.16987100
-  5      16.071334   -0.06189700
-  6       7.691691    0.24003900
-  7       3.681219    0.55164900
-  8       1.761820    0.33438600
-  9       0.843202    0.03132300
- 10       0.403554    0.00443600
- 11       0.193140   -0.00101500
- 12       0.092436    0.00050700
-S   12
-  1     306.317903    0.00002100
-  2     146.602801   -0.00000400
-  3      70.163647   -0.00611900
-  4      33.580104    0.05447100
-  5      16.071334    0.01934400
-  6       7.691691   -0.08383900
-  7       3.681219   -0.26532200
-  8       1.761820   -0.29306500
-  9       0.843202    0.11373000
- 10       0.403554    0.52928200
- 11       0.193140    0.46625400
- 12       0.092436    0.12580000
 S  1
-  1       0.138193    1.00000000
+  1       0.006700  1.00000000
-S   1
-  1       0.091639    1.00000000
-P   12
-  1      55.148271    0.01344700
-  2      29.056588    0.10167000
-  3      15.309371    0.18519200
-  4       8.066220    0.27583600
-  5       4.249940    0.31707300
-  6       2.239213    0.21706600
-  7       1.179799    0.06576500
-  8       0.621614    0.00651700
-  9       0.327517    0.00111100
- 10       0.172562    0.00022200
- 11       0.090920    0.00018100
- 12       0.047904    0.00000800
-P   12
-  1      55.148271    0.00354200
-  2      29.056588    0.02579700
-  3      15.309371    0.04726000
-  4       8.066220    0.07559400
-  5       4.249940    0.09198000
-  6       2.239213    0.06206700
-  7       1.179799   -0.07125300
-  8       0.621614   -0.25020600
-  9       0.327517   -0.34929500
- 10       0.172562   -0.31270000
- 11       0.090920   -0.15589800
- 12       0.047904   -0.03041800
 P  1
-  1       0.132347    1.00000000
+  1       0.563426  1.00000000
 P  1
-  1       0.043576    1.00000000
+  1       0.261483  1.00000000
-D   1
-  1       0.480399    1.00000000
-D   1
-  1       0.145431    1.00000000
-
-CHLORINE
-S  10
-  1 15.583847  0.002501
-  2  8.858485 -0.010046
-  3  5.035519  0.085810
-  4  2.862391 -0.290136
-  5  1.627098 -0.140314
-  6  0.924908  0.146839
-  7  0.525755  0.392484
-  8  0.298860  0.425061
-  9  0.169884  0.227195
- 10  0.096569  0.059828
-S   1                     
-  1  0.648040  1.000000
-S   1                     
-  1  0.151979  1.000000
-P  10                     
-  1  7.682894 -0.004609  
-  2  4.507558 -0.001798
-  3  2.644587 -0.068614
-  4  1.551581  0.062352
-  5  0.910313  0.166337
-  6  0.534081  0.282292
-  7  0.313346  0.275967
-  8  0.183840  0.241328
-  9  0.107859  0.110223
- 10  0.063281  0.040289
 P  1
-  1  0.633351  1.000000
+  1       0.076223  1.00000000
 P  1
-  1  0.405005  1.000000
+  1       0.027633  1.00000000
-D   1                     
-  1  0.633222  1.000000
-D   1                     
-  1  0.211734  1.000000
-
-ARGON
-S   12
-  1     400.805381    0.00009200
-  2     194.251428   -0.00125400
-  3      94.144487    0.02887900
-  4      45.627384   -0.17710600
-  5      22.113437   -0.07716500
-  6      10.717338    0.21018700
-  7       5.194187    0.55436900
-  8       2.517377    0.35907000
-  9       1.220054    0.04076900
- 10       0.591302    0.00508700
- 11       0.286576   -0.00064400
- 12       0.138890    0.00053300
-S   12
-  1     400.805381    0.00001900
-  2     194.251428    0.00011400
-  3      94.144487   -0.00869300
-  4      45.627384    0.06117500
-  5      22.113437    0.02679200
-  6      10.717338   -0.07778000
-  7       5.194187   -0.29074700
-  8       2.517377   -0.32003600
-  9       1.220054    0.12393300
- 10       0.591302    0.53916300
- 11       0.286576    0.45626000
- 12       0.138890    0.13189200
-S   1
-  1       0.200844    1.00000000
-S   1
-  1       0.100422    1.00000000
-P   12
-  1      71.845693    0.01423900
-  2      38.318786    0.10317800
-  3      20.437263    0.18518400
-  4      10.900182    0.27635700
-  5       5.813595    0.31813000
-  6       3.100671    0.21149400
-  7       1.653738    0.06192600
-  8       0.882019    0.00582100
-  9       0.470423    0.00083800
- 10       0.250899   -0.00004700
- 11       0.133817    0.00007700
- 12       0.071371   -0.00001800
-P   12
-  1      71.845693    0.00414500
-  2      38.318786    0.02880000
-  3      20.437263    0.05191600
-  4      10.900182    0.08435600
-  5       5.813595    0.10330300
-  6       3.100671    0.05976300
-  7       1.653738   -0.09852400
-  8       0.882019   -0.27287100
-  9       0.470423   -0.34211200
- 10       0.250899   -0.28931700
- 11       0.133817   -0.14332900
- 12       0.071371   -0.03249500
 P  1
-  1       0.205249    1.00000000
+  1       0.005400  1.00000000
-P   1
-  1       0.102624    1.00000000
 D  1
-  1       0.745011    1.00000000
+  1       1.493098  1.00000000
 D  1
-  1       0.372505    1.00000000
+  1       0.050522  1.00000000
+D  1
+  1       0.008800  1.00000000
 
 SCANDIUM
 S  13
@@ -640,6 +316,20 @@ F  1
   1       0.083742  1.00000000
 F  1
   1       0.280673  1.00000000
+S  1
+  1       0.531583  1.00000000
+S  1
+  1       2.006315  1.00000000
+P  1
+  1       0.608728  1.00000000
+P  1
+  1       2.759507  1.00000000
+D  1
+  1       1.412796  1.00000000
+D  1
+  1       4.010741  1.00000000
+F  1
+  1       1.670187  1.00000000
 
 TITANIUM
 S  13
@@ -766,6 +456,20 @@ F  1
   1       0.146931  1.00000000
 F  1
   1       0.499717  1.00000000
+S  1
+  1       0.591537  1.00000000
+S  1
+  1       2.205011  1.00000000
+P  1
+  1       0.675360  1.00000000
+P  1
+  1       3.138882  1.00000000
+D  1
+  1       1.759833  1.00000000
+D  1
+  1       5.086016  1.00000000
+F  1
+  1       2.117563  1.00000000
 
 VANADIUM
 S  13
@@ -892,6 +596,20 @@ F  1
   1       0.308388  1.00000000
 F  1
   1       1.138450  1.00000000
+S  1
+  1       0.736615  1.00000000
+S  1
+  1       2.619861  1.00000000
+P  1
+  1       0.973954  1.00000000
+P  1
+  1       4.004062  1.00000000
+D  1
+  1       0.749306  1.00000000
+D  1
+  1       1.799378  1.00000000
+F  1
+  1       3.352552  1.00000000
 
 CHROMIUM
 S  13
@@ -1018,6 +736,20 @@ F  1
   1       0.311720  1.00000000
 F  1
   1       1.112997  1.00000000
+S  1
+  1       0.734112  1.00000000
+S  1
+  1       2.811823  1.00000000
+P  1
+  1       0.851456  1.00000000
+P  1
+  1       3.937167  1.00000000
+D  1
+  1       0.845872  1.00000000
+D  1
+  1       2.147155  1.00000000
+F  1
+  1       3.530639  1.00000000
 
 MANGANESE
 S  13
@@ -1144,6 +876,20 @@ F  1
   1       0.373591  1.00000000
 F  1
   1       1.357898  1.00000000
+S  1
+  1       0.832852  1.00000000
+S  1
+  1       3.133156  1.00000000
+P  1
+  1       1.020743  1.00000000
+P  1
+  1       4.582593  1.00000000
+D  1
+  1       0.985022  1.00000000
+D  1
+  1       2.435684  1.00000000
+F  1
+  1       4.198704  1.00000000
 
 IRON
 S  13
@@ -1270,6 +1016,20 @@ F  1
   1       0.463696  1.00000000
 F  1
   1       1.696126  1.00000000
+S  1
+  1       0.909741  1.00000000
+S  1
+  1       3.519995  1.00000000
+P  1
+  1       1.151345  1.00000000
+P  1
+  1       5.187368  1.00000000
+D  1
+  1       1.172100  1.00000000
+D  1
+  1       2.828034  1.00000000
+F  1
+  1       5.078925  1.00000000
 
 COBALT
 S  13
@@ -1396,6 +1156,20 @@ F  1
   1       0.557444  1.00000000
 F  1
   1       2.012568  1.00000000
+S  1
+  1       1.010269  1.00000000
+S  1
+  1       3.893671  1.00000000
+P  1
+  1       1.270490  1.00000000
+P  1
+  1       5.677091  1.00000000
+D  1
+  1       1.291245  1.00000000
+D  1
+  1       3.118104  1.00000000
+F  1
+  1       5.891548  1.00000000
 
 NICKEL
 S  13
@@ -1522,6 +1296,20 @@ F  1
   1       0.650562  1.00000000
 F  1
   1       2.317543  1.00000000
+S  1
+  1       1.099912  1.00000000
+S  1
+  1       4.266474  1.00000000
+P  1
+  1       1.398024  1.00000000
+P  1
+  1       6.294441  1.00000000
+D  1
+  1       1.406397  1.00000000
+D  1
+  1       3.410393  1.00000000
+F  1
+  1       6.722827  1.00000000
 
 COPPER
 S  13
@@ -1648,6 +1436,20 @@ F  1
   1       0.771675  1.00000000
 F  1
   1       2.739578  1.00000000
+S  1
+  1       1.218913  1.00000000
+S  1
+  1       4.750059  1.00000000
+P  1
+  1       1.551117  1.00000000
+P  1
+  1       6.973554  1.00000000
+D  1
+  1       1.873424  1.00000000
+D  1
+  1       4.248371  1.00000000
+F  1
+  1       6.750816  1.00000000
 
 ZINC
 S  13
@@ -1774,4 +1576,19 @@ F  1
   1       0.893402  1.00000000
 F  1
   1       3.171936  1.00000000
+S  1
+  1       1.375940  1.00000000
+S  1
+  1       5.098898  1.00000000
+P  1
+  1       1.706665  1.00000000
+P  1
+  1       7.892989  1.00000000
+D  1
+  1       2.029918  1.00000000
+D  1
+  1       4.655140  1.00000000
+F  1
+  1       8.867564  1.00000000
 
+$END

data/pseudo/ccecp

@@ -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
+

data/pseudo/ncsu

@@ -1,263 +0,0 @@
-H GEN 0 1
-3
-1.00000000000000    1 21.24359508259891 
-21.24359508259891   3 21.24359508259891 
--10.85192405303825  2 21.77696655044365 
-1
-0.00000000000000    2 1.000000000000000 
-
-B GEN 2 1
-3
- 3.00000   1 31.49298
- 94.47895  3 22.56509
--9.74800   2 8.64669 
-1
- 20.74800  2 4.06246 
-
-C GEN 2 1 
-3
- 4.00000  1 14.43502
-57.74008  3 8.39889 
--25.81955 2 7.38188 
-1
-52.13345  2 7.76079 
-
-N GEN 2 1
-6
-  3.25000    1  12.91881  
-  1.75000    1  9.22825   
-  41.98612   3  12.96581  
-  16.14945   3  8.05477   
- -26.09522   2  12.54876  
- -10.32626   2  7.53360   
-2
-  34.77692   2  9.41609   
-  15.20330   2  8.16694
-
-O GEN 2 1
-3
-  6.000000 1  12.30997
-  73.85984 3  14.76962
- -47.87600 2  13.71419
-1
-  85.86406 2  13.65512
-
-F GEN 2 1
-3
-7.0 1 11.3954401213
-79.7680808491 3 10.49201883
--49.4990068225 2 10.2868054098
-1
-51.3934743997 2 11.3903478843
-
-Na GEN 10 2
-3
-  1.000000  1 4.311678 
-  4.311678  3 1.925689 
- -2.083137  2 1.549498 
-2
-  6.234064  2 5.377666 
-  9.075931  2 1.408414 
-2
-  3.232724  2 1.379949 
-  2.494079  2 0.862453 
-
-Mg GEN 10 2
-3
-  2.000000 1 6.048538 
- 12.097075 3 2.796989 
--17.108313 2 2.547408 
-2
-  6.428631 2 5.936017 
- 14.195491 2 1.592891 
-2
-  3.315069 2 1.583969 
-  4.403025 2 1.077297 
-
-Al GEN 2 1
-3
-  11.000000 1 11.062056                   
- 121.682619 3 12.369778                   
- -82.624567 2 11.965444                   
-2
-  25.157259 2 81.815564                   
- 113.067525 2 24.522883    
-
-Si GEN 10 2
-3
-   4.000000 1 5.168316
-  20.673264 3 8.861690
- -14.818174 2 3.933474
-2
-  14.832760 2 9.447023
-  26.349664 2 2.553812
-2
-   7.621400 2 3.660001
-  10.331583 2 1.903653
-
-P GEN 2 1
-3
-   13.000000 1 15.073300
-  195.952906 3 18.113176
- -117.611086 2 17.371539
-2
-  25.197230 2 101.982019
- 189.426261 2  37.485881
-
-S GEN 2 1
-3
-   14.000000 1 17.977612
-  251.686565 3 20.435964
- -135.538891 2 19.796579
-2
-  25.243283 2 111.936344 
- 227.060768 2  43.941844
-
-Cl GEN 2 1
-3
-   15.000000 1 22.196266
-  332.943994 3 26.145117
- -161.999982 2 25.015118
-2
-  26.837357 2 124.640433 
- 277.296696 2  52.205433
-
-Ar GEN 2 1
-3
-   16.000000 1  23.431337
-  374.901386 3  26.735872
- -178.039517 2  26.003325
-2
-   25.069215 2 135.620522 
-  332.151842 2  60.471053
-
-Sc GEN 10 2
-4
-   11.00000000 1 16.02394388
-  176.26338271 3 14.08647403
-  -83.68149599 2 11.93985121
-    0.43282764 2  3.69440111
-2
-  153.96530175 2 11.49466541
-   14.93675657 2  5.01031394
-2
-   97.21725690 2 11.45126730
-   10.81704018 2  4.76798446
-
-Ti GEN 10 2
-4
-  12.00000000 1 18.41366202
- 220.96394426 3 15.92292414
- -94.29025824 2 13.65000623
-   0.09791142 2  5.09555210
-2
- 173.94657235 2 12.70580613
-  18.83768333 2  6.11178551
-2
- 111.45672882 2 12.64091929
-  11.17702682 2  5.35437415
-
-V GEN 10 2
-4
-   13.00000000 1 20.32168914
-  264.18195885 3 19.59698040
- -115.29293208 2 17.33147348
-   -0.66288726 2  5.12320657
-2
-  195.56713891 2 15.12502150
-   22.88642834 2  6.29898914
-2
-  126.42119500 2 15.93855113
-   16.03597127 2  5.74006266
-
-Cr GEN 10 2
-4
-   14.00000000 1 18.28091074
-  255.93275041 3 17.09800655
- -132.01826317 2 16.72267276
-   -0.77388761 2  5.02865105
-2
-  219.48146209 2 16.90078760
-   28.07933176 2  7.33662150
-2
-  139.98396871 2 17.31974516
-   19.54835786 2  6.92409757
-
-Mn GEN 10 2
-4
-   15.00000000 1 21.91937433
-  328.79061500 3 21.35527127
- -162.05172805 2 21.27162653
-   -1.82694272 2  7.93913962
-2
-  244.66870492 2 18.92044965
-   33.54162717 2  8.32764757
-2
-  162.35033685 2 20.17347020
-   24.17956695 2  7.80047874
-
-Fe GEN 10 2
-4
-   16.00000000 1 23.22091713
-  371.53467417 3 23.54714679
- -181.22603445 2 23.47256344
-   -2.37305236 2  9.85238815
-2
-  277.50032547 2 22.21062697
-   46.20495585 2  9.51515800
-2
-  194.99875056 2 24.57000871
-   31.67945132 2  8.86648776
-
-Co GEN 10 2
-4
-   17.00000000 1 25.00124115
-  425.02109971 3 22.83490096
- -195.48211282 2 23.47468155
-   -2.81572866 2 10.33794825
-2              
-  271.77708486 2 23.41427030
-   54.26461121 2 10.76931694
-2
-  201.53430745 2 25.47446316
-   38.99231927 2 10.68404901
-
-Ni GEN 10 2
-4
-  18.000                 1 2.82630001015327e+01
-  508.7340018275886      3 2.69360254587070e+01
- -2.20099999296390e+02   2 2.70860075292970e+01
- -2.13493270999809e+00   2 1.22130001295874e+01
-2
-  3.21240002430625e+02   2 2.64320193944270e+01
-  6.03470084610628e+01   2 1.17489696842121e+01
-2
-  2.36539998999428e+02   2 2.94929998193907e+01
-  4.43969887908906e+01   2 1.15569831458722e+01
-
-Cu GEN 10 2
-4
-  19.00000000 1 31.53811263 
- 599.22413997 3 31.06925531 
--244.68915484 2 30.59035868 
-  -1.29349525 2 14.05141063 
-2
- 370.71371824 2 29.35562242 
-  66.27560813 2 12.77235919 
-2
- 271.66281028 2 33.51694543 
-  49.76265057 2 12.52471484 
-
-Zn GEN 10 2
-4
-   20.00000000 1 35.80797616
-  716.15952323 3 34.53646083
- -204.68393323 2 28.62830178
-    0.76026614 2  7.96239682
-2
-  431.70804302 2 35.02141356
-   95.87640437 2 14.63498691
-2
-  313.57770563 2 42.22979234
-   74.01270048 2 14.57429304
-

ocaml/Input_ao_basis.ml

@@ -13,6 +13,8 @@ module Ao_basis : sig
       ao_coef         : AO_coef.t array;
       ao_expo         : AO_expo.t array;
       ao_cartesian    : bool;
+      ao_normalized   : bool;
+      primitives_normalized : bool;
     } [@@deriving sexp]
   ;;
   val read : unit -> t option
@@ -34,6 +36,8 @@ end = struct
       ao_coef         : AO_coef.t array;
       ao_expo         : AO_expo.t array;
       ao_cartesian    : bool;
+      ao_normalized   : bool;
+      primitives_normalized : bool;
     } [@@deriving sexp]
   ;;
 
@@ -107,6 +111,24 @@ end = struct
     Ezfio.get_ao_basis_ao_cartesian ()
   ;;
 
+  let read_ao_normalized () =
+    if not (Ezfio.has_ao_basis_ao_normalized()) then
+       get_default "ao_normalized"
+       |> bool_of_string
+       |> Ezfio.set_ao_basis_ao_normalized
+    ;
+    Ezfio.get_ao_basis_ao_normalized ()
+  ;;
+
+  let read_primitives_normalized () =
+    if not (Ezfio.has_ao_basis_primitives_normalized()) then
+       get_default "primitives_normalized"
+       |> bool_of_string
+       |> Ezfio.set_ao_basis_primitives_normalized
+    ;
+    Ezfio.get_ao_basis_primitives_normalized ()
+  ;;
+
   let to_long_basis b =
     let ao_num = AO_number.to_int b.ao_num in
     let gto_array = Array.init (AO_number.to_int b.ao_num)
@@ -169,6 +191,8 @@ end = struct
          ao_coef         ;
          ao_expo         ;
          ao_cartesian    ;
+         ao_normalized   ;
+         primitives_normalized ; 
        } = b
      in
      write_md5 b ;
@@ -201,6 +225,8 @@ end = struct
      ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
 
      Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
+     Ezfio.set_ao_basis_ao_normalized(ao_normalized);
+     Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
      
      let ao_coef =
       Array.to_list ao_coef
@@ -233,6 +259,8 @@ end = struct
             ao_coef         = read_ao_coef () ;
             ao_expo         = read_ao_expo () ;
             ao_cartesian    = read_ao_cartesian () ;
+            ao_normalized   = read_ao_normalized () ;
+            primitives_normalized   = read_primitives_normalized () ;
           }
         in
         to_md5 result
@@ -340,7 +368,10 @@ end = struct
       in
       { ao_basis = name ;
         ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
-        ao_power ; ao_coef ; ao_expo ; ao_cartesian }
+        ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
+        ao_normalized = bool_of_string @@ get_default "ao_normalized";
+        primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
+        }
   ;;
 
   let reorder b = 
@@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
 
   ao_cartesian = %s
 
+Use normalized primitive functions ::
+
+  primitives_normalized = %s
+
+Use normalized basis functions ::
+
+  ao_normalized = %s
+
 Basis set (read-only) ::
 
 %s
@@ -407,6 +446,8 @@ Basis set (read-only) ::
 
 "   (AO_basis_name.to_string b.ao_basis)
     (string_of_bool b.ao_cartesian)
+    (string_of_bool b.primitives_normalized)
+    (string_of_bool b.ao_normalized)
     (Basis.to_string short_basis
        |> String_ext.split ~on:'\n'
        |> List.map (fun x-> "  "^x)
@@ -443,6 +484,8 @@ ao_power        = %s
 ao_coef                 = %s
 ao_expo                 = %s
 ao_cartesian            = %s
+ao_normalized           = %s
+primitives_normalized   = %s
 md5                     = %s
 "
     (AO_basis_name.to_string b.ao_basis)
@@ -459,6 +502,8 @@ md5             = %s
     (b.ao_expo  |> Array.to_list |> List.map AO_expo.to_string
       |> String.concat ", ")
     (b.ao_cartesian |> string_of_bool)
+    (b.ao_normalized |> string_of_bool)
+    (b.primitives_normalized |> string_of_bool)
     (to_md5 b |> MD5.to_string )
 
   ;;

src/ao_basis/EZFIO.cfg

@@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
 interface: ezfio, provider
 default: false
 
+[ao_normalized]
+type: logical
+doc: Use normalized basis functions
+interface: ezfio, provider
+default: true
+
+[primitives_normalized]
+type: logical
+doc: Use normalized primitive functions
+interface: ezfio, provider
+default: true
+

src/ao_basis/aos.irp.f

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

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
   !  Nucleus-electron interaction, in the |AO| basis set.
   !
   !  :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+  !
+  !  These integrals also contain the pseudopotential integrals.
   END_DOC
   implicit none
   double precision               :: alpha, beta, gama, delta
@@ -75,12 +77,12 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
 
     !$OMP END DO
     !$OMP END PARALLEL
-  endif
-
     IF (DO_PSEUDO) THEN
        ao_integrals_n_e += ao_pseudo_integrals
     ENDIF
 
+  endif
+
 
   if (write_ao_integrals_n_e) then
     call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)

src/ao_one_e_ints/screening.irp.f

@@ -0,0 +1,13 @@
+logical function ao_one_e_integral_zero(i,k)
+  implicit none
+  integer, intent(in) :: i,k
+
+  ao_one_e_integral_zero = .False.
+  if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
+    if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
+        ao_one_e_integral_zero = .True.
+        return
+    endif
+  endif
+end
+

src/ao_two_e_erf_ints/map_integrals_erf.irp.f

@@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
   type(map_type), intent(inout)  :: map
   integer                        :: ii
   real(integral_kind)            :: tmp
+  logical, external              :: ao_two_e_integral_zero
   PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
   !DIR$ FORCEINLINE
-  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+  if (ao_two_e_integral_zero(i,j,k,l)) then
     tmp = 0.d0
   else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
     tmp = 0.d0
@@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
   integer                        :: i
   integer(key_kind)              :: hash
   double precision               :: thresh
+  logical, external              :: ao_one_e_integral_zero
   PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
   thresh = ao_integrals_threshold
 
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n
   integer                        :: i
   integer(key_kind)              :: hash
   double precision               :: thresh,tmp
+  logical, external              :: ao_one_e_integral_zero
   PROVIDE ao_two_e_integrals_erf_in_map
   thresh = ao_integrals_threshold
 
   non_zero_int = 0
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif

src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f

@@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
   double precision               :: ao_two_e_integral_erf
 
   integer                        :: i
+  logical, external              :: ao_one_e_integral_zero
+  logical, external              :: ao_two_e_integral_zero
 
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     buffer_value = 0._integral_kind
     return
   endif
@@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
   endif
 
   do i = 1, ao_num
-    if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
+    if (ao_two_e_integral_zero(i,j,k,l)) then
       buffer_value(i) = 0._integral_kind
       cycle
     endif
@@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
   double precision               :: integral, wall_0
   double precision               :: thr
   integer                        :: kk, m, j1, i1
+  logical, external              :: ao_two_e_integral_zero
 
   thr = ao_integrals_threshold
 
@@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
       if (i1 > j1) then
         exit
       endif
-      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
+      if (ao_two_e_integral_zero(i,j,k,l)) then
         cycle
       endif
       if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then

src/ao_two_e_ints/map_integrals.irp.f

@@ -333,11 +333,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
   type(map_type), intent(inout)  :: map
   integer                        :: ii
   real(integral_kind)            :: tmp
+  logical, external              :: ao_two_e_integral_zero
   PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
   !DIR$ FORCEINLINE
-  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+  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
   else
     ii = l-ao_integrals_cache_min
@@ -427,9 +426,8 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
   complex(integral_kind)         :: tmp
   PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
   !DIR$ FORCEINLINE
-  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+  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)
   else
     ii = l-ao_integrals_cache_min
@@ -481,11 +479,10 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
 
   integer                        :: i
   integer(key_kind)              :: hash
-  double precision               :: thresh
+  logical, external              :: ao_one_e_integral_zero
   PROVIDE ao_two_e_integrals_in_map ao_integrals_map
-  thresh = ao_integrals_threshold
 
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -511,11 +508,10 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
 
   integer                        :: i
   integer(key_kind)              :: hash
-  double precision               :: thresh
+  logical, external              :: ao_one_e_integral_zero
   PROVIDE ao_two_e_integrals_in_map ao_integrals_map
-  thresh = ao_integrals_threshold
 
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -540,12 +536,13 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
 
   integer                        :: i
   integer(key_kind)              :: hash
-  double precision               :: thresh,tmp
+  double precision               :: tmp
+  logical, external              :: ao_one_e_integral_zero
+  logical, external              :: ao_two_e_integral_zero
   PROVIDE ao_two_e_integrals_in_map
-  thresh = ao_integrals_threshold
 
   non_zero_int = 0
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -555,12 +552,12 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
     integer, external :: ao_l4
     double precision, external :: ao_two_e_integral
     !DIR$ FORCEINLINE
-    if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+    if (ao_two_e_integral_zero(i,j,k,l)) then
       cycle
     endif
     call two_e_integrals_index(i,j,k,l,hash)
     call map_get(ao_integrals_map, hash,tmp)
-    if (dabs(tmp) < thresh ) cycle
+    if (dabs(tmp) < ao_integrals_threshold) cycle
     non_zero_int = non_zero_int+1
     out_val_index(non_zero_int) = i
     out_val(non_zero_int) = tmp
@@ -584,10 +581,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
   integer                        :: i,k
   integer(key_kind)              :: hash
   double precision               :: tmp
+  logical, external              :: ao_one_e_integral_zero
+  logical, external              :: ao_two_e_integral_zero
 
   PROVIDE ao_two_e_integrals_in_map
   non_zero_int = 0
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -598,7 +597,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out
      integer, external :: ao_l4
      double precision, external :: ao_two_e_integral
      !DIR$ FORCEINLINE
-     if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+     if (ao_two_e_integral_zero(i,j,k,l)) then
        cycle
      endif
      call two_e_integrals_index(i,j,k,l,hash)
@@ -630,10 +629,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
   integer                        :: i,k
   integer(key_kind)              :: hash
   double precision               :: tmp
+  logical, external              :: ao_one_e_integral_zero
+  logical, external              :: ao_two_e_integral_zero
 
   PROVIDE ao_two_e_integrals_in_map
   non_zero_int = 0
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
     out_val = 0.d0
     return
   endif
@@ -646,7 +647,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
    integer, external :: ao_l4
    double precision, external :: ao_two_e_integral
    !DIR$ FORCEINLINE
-   if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
+   if (ao_two_e_integral_zero(i,j,k,l)) then
      cycle
    endif
    call two_e_integrals_index(i,j,k,l,hash)

src/ao_two_e_ints/screening.irp.f

@@ -0,0 +1,15 @@
+logical function ao_two_e_integral_zero(i,j,k,l)
+  implicit none
+  integer, intent(in) :: i,j,k,l
+
+  ao_two_e_integral_zero = .False.
+  if (.not.(read_ao_two_e_integrals.or.is_periodic)) then
+    if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k)  < ao_integrals_threshold) then
+        ao_two_e_integral_zero = .True.
+        return
+    endif
+    if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k)  < ao_integrals_threshold) then
+        ao_two_e_integral_zero = .True.
+    endif
+  endif
+end

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -18,8 +18,7 @@ double precision function ao_two_e_integral(i,j,k,l)
 
    if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
      ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
-     return
+   else
-   endif
 
     dim1 = n_pt_max_integrals
 
@@ -101,6 +100,7 @@ double precision function ao_two_e_integral(i,j,k,l)
 
     endif
 
+  endif
 end
 
 double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
@@ -300,22 +300,17 @@ subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value)
   double precision               :: ao_two_e_integral
 
   integer                        :: i
+  logical, external              :: ao_one_e_integral_zero
+  logical, external              :: ao_two_e_integral_zero
 
-  if (ao_overlap_abs(j,l) < thresh) then
+
-    buffer_value = 0._integral_kind
+  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
     return
   endif
 
   do i = 1, ao_num
-    if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
+    if (ao_two_e_integral_zero(i,j,k,l)) then
-      buffer_value(i) = 0._integral_kind
-      cycle
-    endif
-    if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then
       buffer_value(i) = 0._integral_kind
       cycle
     endif
@@ -348,8 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
   integer                        :: kk, m, j1, i1, lmax
   character*(64)                 :: fmt
 
-  integral = ao_two_e_integral(1,1,1,1)
-
   double precision               :: map_mb
   PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals
   if (read_ao_two_e_integrals) then
@@ -357,14 +350,18 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
     call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
     print*, 'AO integrals provided'
     ao_two_e_integrals_in_map = .True.
-    return
+  else
-  endif
 
     print*, 'Providing the AO integrals'
     call wall_time(wall_0)
     call wall_time(wall_1)
     call cpu_time(cpu_1)
 
+    if (.True.) then
+      ! Avoid openMP
+      integral = ao_two_e_integral(1,1,1,1)
+    endif
+
     integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
     call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals')
 
@@ -419,6 +416,8 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
       call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
     endif
 
+  endif
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num)  ]
@@ -1173,6 +1172,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
   double precision               :: integral, wall_0
   double precision               :: thr
   integer                        :: kk, m, j1, i1
+  logical, external :: ao_two_e_integral_zero
 
   thr = ao_integrals_threshold
 
@@ -1189,10 +1189,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
       if (i1 > j1) then
         exit
       endif
-      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
+      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
       endif
       !DIR$ FORCEINLINE

src/cipsi/selection.irp.f

@@ -22,14 +22,14 @@ END_PROVIDER
 subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
   implicit none
   BEGIN_DOC
-! Updates the rPT2- and Variance- matching weights.
+! Updates the PT2- and Variance- matching weights.
   END_DOC
   integer, intent(in)          :: N_st
   double precision, intent(in) :: pt2(N_st)
   double precision, intent(in) :: variance(N_st)
   double precision, intent(in) :: norm(N_st)
 
-  double precision :: avg, rpt2(N_st), element, dt, x
+  double precision :: avg, pt2_rpt2(N_st), element, dt, x
   integer          :: k
   integer, save    :: i_iter=0
   integer, parameter :: i_itermax = 1
@@ -46,16 +46,17 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
     i_iter = 1
   endif
 
-  dt = 0.5d0
+  dt = 1.0d0
 
   do k=1,N_st
-    rpt2(k) = pt2(k)/(1.d0 + norm(k))
+    ! PT2 + rPT2
+    pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k)))
   enddo
 
-  avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
+  avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
   do k=1,N_st
-    element = exp(dt*(rpt2(k)/avg -1.d0))
+    element = exp(dt*(pt2_rpt2(k)/avg -1.d0))
-    element = min(1.5d0 , element)
+    element = min(2.0d0 , element)
     element = max(0.5d0 , element)
     memo_pt2(k,i_iter) = element
     pt2_match_weight(k) *= product(memo_pt2(k,:))
@@ -64,14 +65,14 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
   avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
   do k=1,N_st
     element = exp(dt*(variance(k)/avg -1.d0))
-    element = min(1.5d0 , element)
+    element = min(2.0d0 , element)
     element = max(0.5d0 , element)
     memo_variance(k,i_iter) = element
     variance_match_weight(k) *= product(memo_variance(k,:))
   enddo
 
   threshold_davidson_pt2 = min(1.d-6, &
-     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) )
+     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
 
   SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
 end

src/hartree_fock/fock_matrix_hf.irp.f

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

src/kohn_sham/fock_matrix_ks.irp.f

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

src/kohn_sham_rs/fock_matrix_rs_ks.irp.f

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

src/mo_two_e_ints/mo_bi_integrals.irp.f

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