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

2024-12-22 04:13:55 +01:00 · 2020-05-29 00:11:16 +02:00 · 2020-05-29 00:11:16 +02:00 · 8fdd44c6f0
commit 8fdd44c6f0
parent 2208d58c58 169e19e46a
84 changed files with 33523 additions and 5731 deletions
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@ -335,7 +335,7 @@ def write_ezfio(res, filename):
 def get_full_path(file_path):
    file_path = os.path.expanduser(file_path)
    file_path = os.path.expandvars(file_path)
-    file_path = os.path.abspath(file_path)
+#    file_path = os.path.abspath(file_path)
    return file_path
--- a/bin/qp_reset
+++ b/bin/qp_reset
@ -112,7 +112,7 @@ qp_edit --check ${ezfio}
 if [[ $mos -eq 1 ]] ; then
  qp  set  mo_two_e_ints  io_mo_two_e_integrals    None
-  qp  set  mo_one_e_ints  io_mo_integrals_e_n      None
+  qp  set  mo_one_e_ints  io_mo_integrals_n_e      None
  qp  set  mo_one_e_ints  io_mo_integrals_kinetic  None
  qp  set  mo_one_e_ints  io_mo_integrals_pseudo   None
  qp  set  mo_one_e_ints  io_mo_one_e_integrals    None
--- a/config/gfortran_debug.cfg
+++ b/config/gfortran_debug.cfg
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized 
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
 # OpenMP flags
 #################
--- a/config/travis.cfg
+++ b/config/travis.cfg
@ -53,7 +53,7 @@ FCFLAGS : -Ofast  -fimplicit-none
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant 
 # OpenMP flags
--- a/data/basis/aug-cc-pcv5z_ecp_ccecp
+++ b/data/basis/aug-cc-pcv5z_ecp_ccecp
--- a/data/basis/aug-cc-pcvdz_ecp_ccecp
+++ b/data/basis/aug-cc-pcvdz_ecp_ccecp
@ -1,519 +1,195 @@
-HYDROGEN
+! Obtained from
-S  8
+! https://pseudopotentiallibrary.org
-  1      23.843185  0.00411490
+
-  2      10.212443  0.01046440
+$DATA
-  3       4.374164  0.02801110
+
-  4       1.873529  0.07588620
+POTASSIUM
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-  7       0.147217  0.37823130
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 13       0.013040  0.00000310
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  1      33.190598  -0.00013550
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  3       8.982438  -0.03127550
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  7       0.657889  -0.13678160
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  9       0.178046  -0.15469740
 10       0.092623  0.00178980
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 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
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  6       0.775980  -0.05912520
  7       0.384568  -0.06798030
  8       0.190588  -0.04852530
  9       0.094453  0.02182800
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 11       0.023199  0.48640440
 12       0.011497  0.31832720
 D  11
  1      25.002828  0.00002860
  2      10.959775  -0.00030190
  3       4.804124  0.00482980
  4       2.105846  0.01402200
  5       0.923080  0.02589140
  6       0.404624  0.03605440
  7       0.177364  0.04862730
  8       0.077746  0.10242950
  9       0.034079  0.28114010
 10       0.014938  0.51238900
 11       0.006548  0.25265610
 S  1
-  1       0.040680  1.00000000
+  1       0.910504  1.00000000
 S  1
-  1       0.139013  1.00000000
+  1       0.538624  1.00000000
 S  1
  1       0.051786  1.00000000
 S  1
  1       0.019252  1.00000000
 S  1
  1       0.009626  1.00000000
 P  1
-  1       0.166430  1.00000000
+  1       0.479550  1.00000000
 P  1
-  1       0.740212  1.00000000
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 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
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-  6       1.366350    0.44727600
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-  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
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- 11       0.037068    0.00011200
+ 11       0.066456  -0.00192570
- 12       0.018017    0.00007200
+ 12       0.035138  0.00096120
-S   12
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-  1      50.364926    0.00021200
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-  3      11.898760    0.01958200
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-  4       5.783470    0.00062300
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-  1       0.073591    1.00000000
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+  9       0.127681  0.14680910
-  8       1.052624    0.30349100
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- 10       0.307897    1.06436000
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-P   1
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-  1       0.063647    1.00000000
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-  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
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-  4       7.722059   -0.03203300
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-  5       3.817142    0.21682300
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  8       0.320851    0.02894100
  9       0.169250    0.00320900
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 P   12
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  3       7.855575   -0.02570000
  4       4.143841   -0.03907600
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 P   1
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 P   1
  1       0.019183    1.00000000
 D   1
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 D   1
  1       0.098008    1.00000000
 ALUMINUM
 S   12
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  2      39.484884    0.01309500
  3      19.737241   -0.14615300
  4       9.866021   -0.04520600
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 S   12
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  6       2.465206   -0.14418800
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 S   1
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 P   12
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  2      17.617051    0.09748500
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 P   12
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 D   1
  1       0.053602    1.00000000
 SILICON
 S   12
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  4      12.328111   -0.05773800
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 P   12
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  3      11.117733    0.03823600
  4       5.838290    0.05967900
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  9       0.233149   -0.32119600
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 P   1
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 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
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  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
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  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
 S  13
@ -640,6 +316,20 @@ F  1
  1       0.083742  1.00000000
 F  1
  1       0.280673  1.00000000
 S  1
  1       0.531583  1.00000000
 S  1
  1       2.006315  1.00000000
 P  1
  1       0.608728  1.00000000
 P  1
  1       2.759507  1.00000000
 D  1
  1       1.412796  1.00000000
 D  1
  1       4.010741  1.00000000
 F  1
  1       1.670187  1.00000000
 TITANIUM
 S  13
@ -766,6 +456,20 @@ F  1
  1       0.146931  1.00000000
 F  1
  1       0.499717  1.00000000
 S  1
  1       0.591537  1.00000000
 S  1
  1       2.205011  1.00000000
 P  1
  1       0.675360  1.00000000
 P  1
  1       3.138882  1.00000000
 D  1
  1       1.759833  1.00000000
 D  1
  1       5.086016  1.00000000
 F  1
  1       2.117563  1.00000000
 VANADIUM
 S  13
@ -892,6 +596,20 @@ F  1
  1       0.308388  1.00000000
 F  1
  1       1.138450  1.00000000
 S  1
  1       0.736615  1.00000000
 S  1
  1       2.619861  1.00000000
 P  1
  1       0.973954  1.00000000
 P  1
  1       4.004062  1.00000000
 D  1
  1       0.749306  1.00000000
 D  1
  1       1.799378  1.00000000
 F  1
  1       3.352552  1.00000000
 CHROMIUM
 S  13
@ -1018,6 +736,20 @@ F  1
  1       0.311720  1.00000000
 F  1
  1       1.112997  1.00000000
 S  1
  1       0.734112  1.00000000
 S  1
  1       2.811823  1.00000000
 P  1
  1       0.851456  1.00000000
 P  1
  1       3.937167  1.00000000
 D  1
  1       0.845872  1.00000000
 D  1
  1       2.147155  1.00000000
 F  1
  1       3.530639  1.00000000
 MANGANESE
 S  13
@ -1144,6 +876,20 @@ F  1
  1       0.373591  1.00000000
 F  1
  1       1.357898  1.00000000
 S  1
  1       0.832852  1.00000000
 S  1
  1       3.133156  1.00000000
 P  1
  1       1.020743  1.00000000
 P  1
  1       4.582593  1.00000000
 D  1
  1       0.985022  1.00000000
 D  1
  1       2.435684  1.00000000
 F  1
  1       4.198704  1.00000000
 IRON
 S  13
@ -1270,6 +1016,20 @@ F  1
  1       0.463696  1.00000000
 F  1
  1       1.696126  1.00000000
 S  1
  1       0.909741  1.00000000
 S  1
  1       3.519995  1.00000000
 P  1
  1       1.151345  1.00000000
 P  1
  1       5.187368  1.00000000
 D  1
  1       1.172100  1.00000000
 D  1
  1       2.828034  1.00000000
 F  1
  1       5.078925  1.00000000
 COBALT
 S  13
@ -1396,6 +1156,20 @@ F  1
  1       0.557444  1.00000000
 F  1
  1       2.012568  1.00000000
 S  1
  1       1.010269  1.00000000
 S  1
  1       3.893671  1.00000000
 P  1
  1       1.270490  1.00000000
 P  1
  1       5.677091  1.00000000
 D  1
  1       1.291245  1.00000000
 D  1
  1       3.118104  1.00000000
 F  1
  1       5.891548  1.00000000
 NICKEL
 S  13
@ -1522,7 +1296,21 @@ F  1
  1       0.650562  1.00000000
 F  1
  1       2.317543  1.00000000
- 
+S  1
  1       1.099912  1.00000000
 S  1
  1       4.266474  1.00000000
 P  1
  1       1.398024  1.00000000
 P  1
  1       6.294441  1.00000000
 D  1
  1       1.406397  1.00000000
 D  1
  1       3.410393  1.00000000
 F  1
  1       6.722827  1.00000000
 COPPER
 S  13
  1     104.471138  0.00074100
@ -1648,6 +1436,20 @@ F  1
  1       0.771675  1.00000000
 F  1
  1       2.739578  1.00000000
 S  1
  1       1.218913  1.00000000
 S  1
  1       4.750059  1.00000000
 P  1
  1       1.551117  1.00000000
 P  1
  1       6.973554  1.00000000
 D  1
  1       1.873424  1.00000000
 D  1
  1       4.248371  1.00000000
 F  1
  1       6.750816  1.00000000
 ZINC
 S  13
@ -1774,4 +1576,19 @@ F  1
  1       0.893402  1.00000000
 F  1
  1       3.171936  1.00000000
 S  1
  1       1.375940  1.00000000
 S  1
  1       5.098898  1.00000000
 P  1
  1       1.706665  1.00000000
 P  1
  1       7.892989  1.00000000
 D  1
  1       2.029918  1.00000000
 D  1
  1       4.655140  1.00000000
 F  1
  1       8.867564  1.00000000
 $END
--- a/data/basis/aug-cc-pcvqz_ecp_ccecp
+++ b/data/basis/aug-cc-pcvqz_ecp_ccecp
--- a/data/basis/aug-cc-pcvtz_ecp_ccecp
+++ b/data/basis/aug-cc-pcvtz_ecp_ccecp
--- a/data/basis/aug-cc-pv5z_ecp_ccecp
+++ b/data/basis/aug-cc-pv5z_ecp_ccecp
--- a/data/basis/aug-cc-pvdz_ecp_ccecp
+++ b/data/basis/aug-cc-pvdz_ecp_ccecp
--- a/data/basis/aug-cc-pvqz_ecp_ccecp
+++ b/data/basis/aug-cc-pvqz_ecp_ccecp
--- a/data/basis/aug-cc-pvtz_ecp_ccecp
+++ b/data/basis/aug-cc-pvtz_ecp_ccecp
--- a/data/basis/cc-pcv5z_ecp_ccecp
+++ b/data/basis/cc-pcv5z_ecp_ccecp
--- a/data/basis/cc-pcvdz_ecp_ccecp
+++ b/data/basis/cc-pcvdz_ecp_ccecp
--- a/data/basis/cc-pcvqz_ecp_ccecp
+++ b/data/basis/cc-pcvqz_ecp_ccecp
--- a/data/basis/cc-pcvtz_ecp_ccecp
+++ b/data/basis/cc-pcvtz_ecp_ccecp
--- a/data/basis/cc-pv5z_ecp_bfd
+++ b/data/basis/cc-pv5z_ecp_bfd
--- a/data/basis/cc-pv5z_ecp_ccecp
+++ b/data/basis/cc-pv5z_ecp_ccecp
--- a/data/basis/cc-pvdz_ecp_ccecp
+++ b/data/basis/cc-pvdz_ecp_ccecp
--- a/data/basis/cc-pvqz_ecp_ccecp
+++ b/data/basis/cc-pvqz_ecp_ccecp
--- a/data/basis/cc-pvtz_ecp_ccecp
+++ b/data/basis/cc-pvtz_ecp_ccecp
--- a/data/pseudo/ccecp
+++ b/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
--- a/data/pseudo/ncsu
+++ b/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
--- a/ocaml/Generic_input_of_rst.ml
+++ b/ocaml/Generic_input_of_rst.ml
@ -1,6 +1,7 @@
 open Sexplib
 open Sexplib.Std
 open Qptypes
 open Qputils
 let fail_msg str (ex,range) =
@ -25,7 +26,7 @@ let fail_msg str (ex,range) =
    in
    let str = String_ext.tr str ~target:'(' ~replacement:' '
      |> String_ext.split ~on:')'
-      |> List.map String_ext.strip
+      |> list_map String_ext.strip
      |> List.filter (fun x ->
          match String_ext.substr_index ~pos:0 ~pattern:"##" x with
          | None -> false
@ -48,7 +49,7 @@ let of_rst t_of_sexp s =
  Rst_string.to_string s
  |> String_ext.split ~on:'\n'
  |> List.filter (fun line -> String.contains line '=')
-  |> List.map (fun line ->
+  |> list_map (fun line ->
      "("^(
      String_ext.tr ~target:'=' ~replacement:' ' line
      )^")" )
--- a/ocaml/Input_ao_basis.ml
+++ b/ocaml/Input_ao_basis.ml
@ -13,6 +13,8 @@ module Ao_basis : sig
      ao_coef         : AO_coef.t array;
      ao_expo         : AO_expo.t array;
      ao_cartesian    : bool;
      ao_normalized   : bool;
      primitives_normalized : bool;
    } [@@deriving sexp]
  ;;
  val read : unit -> t option
@ -34,6 +36,8 @@ end = struct
      ao_coef         : AO_coef.t array;
      ao_expo         : AO_expo.t array;
      ao_cartesian    : bool;
      ao_normalized   : bool;
      primitives_normalized : bool;
    } [@@deriving sexp]
  ;;
@ -107,6 +111,24 @@ end = struct
    Ezfio.get_ao_basis_ao_cartesian ()
  ;;
  let read_ao_normalized () =
    if not (Ezfio.has_ao_basis_ao_normalized()) then
       get_default "ao_normalized"
       |> bool_of_string
       |> Ezfio.set_ao_basis_ao_normalized
    ;
    Ezfio.get_ao_basis_ao_normalized ()
  ;;
  let read_primitives_normalized () =
    if not (Ezfio.has_ao_basis_primitives_normalized()) then
       get_default "primitives_normalized"
       |> bool_of_string
       |> Ezfio.set_ao_basis_primitives_normalized
    ;
    Ezfio.get_ao_basis_primitives_normalized ()
  ;;
  let to_long_basis b =
    let ao_num = AO_number.to_int b.ao_num in
    let gto_array = Array.init (AO_number.to_int b.ao_num)
@ -169,6 +191,8 @@ end = struct
         ao_coef         ;
         ao_expo         ;
         ao_cartesian    ;
         ao_normalized   ;
         primitives_normalized ; 
       } = b
     in
     write_md5 b ;
@ -178,14 +202,14 @@ end = struct
     in
     let ao_prim_num =
      Array.to_list ao_prim_num
-      |> List.map AO_prim_number.to_int
+      |> list_map AO_prim_number.to_int
     in
     Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
       ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
     let ao_nucl = 
       Array.to_list ao_nucl
-       |> List.map Nucl_number.to_int
+       |> list_map Nucl_number.to_int
     in
     Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
       ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
@ -193,25 +217,27 @@ end = struct
     let ao_power =
       let l = Array.to_list ao_power in 
       List.concat [
-         (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ;
+         (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.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
     Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
     ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
     Ezfio.set_ao_basis_ao_cartesian(ao_cartesian);
     Ezfio.set_ao_basis_ao_normalized(ao_normalized);
     Ezfio.set_ao_basis_primitives_normalized(primitives_normalized);
     let ao_coef =
      Array.to_list ao_coef
-      |> List.map AO_coef.to_float
+      |> list_map AO_coef.to_float
     in
     Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
     ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
     let ao_expo =
      Array.to_list ao_expo
-      |> List.map AO_expo.to_float
+      |> list_map AO_expo.to_float
     in
     Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
     ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
@ -233,6 +259,8 @@ end = struct
            ao_coef         = read_ao_coef () ;
            ao_expo         = read_ao_expo () ;
            ao_cartesian    = read_ao_cartesian () ;
            ao_normalized   = read_ao_normalized () ;
            primitives_normalized   = read_primitives_normalized () ;
          }
        in
        to_md5 result
@ -271,8 +299,8 @@ end = struct
                | Some (s', g', n')  ->
                   if s <> s' || n <> n' then find2 (s,g,n) a (i+1)
                   else
-                   let lc  = List.map (fun (prim, _) -> prim) g.Gto.lc 
+                   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
                   if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i)
      in
@ -286,14 +314,14 @@ end = struct
  let of_long_basis long_basis name ao_cartesian =
      let ao_num = List.length long_basis |> AO_number.of_int in
      let ao_prim_num =
-        List.map (fun (_,g,_) -> List.length g.Gto.lc
+        list_map (fun (_,g,_) -> List.length g.Gto.lc
          |> AO_prim_number.of_int ) long_basis 
        |> Array.of_list
      and ao_nucl =
-        List.map (fun (_,_,n) -> n) long_basis 
+        list_map (fun (_,_,n) -> n) long_basis 
        |> Array.of_list
      and ao_power =
-        List.map (fun (x,_,_) -> x) long_basis 
+        list_map (fun (x,_,_) -> x) long_basis 
        |> Array.of_list
      in
      let ao_prim_num_max = Array.fold_left (fun s x ->
@ -303,15 +331,15 @@ end = struct
      in
      let gtos =
-        List.map (fun (_,x,_) -> x) long_basis 
+        list_map (fun (_,x,_) -> x) long_basis 
      in
      let create_expo_coef ec =
          let coefs =
            begin match ec with
-            | `Coefs -> List.map (fun x->
+            | `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 
            end
          in
@ -340,7 +368,10 @@ end = struct
      in
      { ao_basis = name ;
        ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ;
-        ao_power ; ao_coef ; ao_expo ; ao_cartesian }
+        ao_power ; ao_coef ; ao_expo ; ao_cartesian ;
        ao_normalized = bool_of_string @@ get_default "ao_normalized";
        primitives_normalized = bool_of_string @@ get_default "primitives_normalized";
        }
  ;;
  let reorder b = 
@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) ::
  ao_cartesian = %s
 Use normalized primitive functions ::
  primitives_normalized = %s
 Use normalized basis functions ::
  ao_normalized = %s
 Basis set (read-only) ::
 %s
@ -407,9 +446,11 @@ Basis set (read-only) ::
 "   (AO_basis_name.to_string b.ao_basis)
    (string_of_bool b.ao_cartesian)
    (string_of_bool b.primitives_normalized)
    (string_of_bool b.ao_normalized)
    (Basis.to_string short_basis
       |> String_ext.split ~on:'\n'
-       |> List.map (fun x-> "  "^x)
+       |> list_map (fun x-> "  "^x)
       |> String.concat "\n"
    ) print_sym
@ -434,31 +475,35 @@ Basis set (read-only) ::
  let to_string b =
    Printf.sprintf "
-ao_basis        = %s
+ao_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_number.to_string b.ao_num)
-    (b.ao_prim_num |> Array.to_list |> List.map
+    (b.ao_prim_num |> Array.to_list |> list_map
      (AO_prim_number.to_string) |> String.concat ", " )
    (AO_prim_number.to_string b.ao_prim_num_max)
-    (b.ao_nucl |> Array.to_list |> List.map Nucl_number.to_string |>
+    (b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |>
      String.concat ", ")
-    (b.ao_power |> Array.to_list |> List.map (fun x->
+    (b.ao_power |> Array.to_list |> list_map (fun x->
      "("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ")
-    (b.ao_coef  |> Array.to_list |> List.map AO_coef.to_string
+    (b.ao_coef  |> Array.to_list |> list_map AO_coef.to_string
      |> String.concat ", ")
-    (b.ao_expo  |> Array.to_list |> List.map AO_expo.to_string
+    (b.ao_expo  |> Array.to_list |> list_map AO_expo.to_string
      |> String.concat ", ")
    (b.ao_cartesian |> string_of_bool)
    (b.ao_normalized |> string_of_bool)
    (b.primitives_normalized |> string_of_bool)
    (to_md5 b |> MD5.to_string )
  ;;
--- a/ocaml/Input_determinants_by_hand.ml
+++ b/ocaml/Input_determinants_by_hand.ml
@ -377,7 +377,7 @@ end = struct
          (coefs_string i)
          (Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
           |> String_ext.split ~on:'\n'
-           |> List.map (fun x -> "  "^x)
+           |> list_map (fun x -> "  "^x)
           |> String.concat "\n"
          )
      )
@ -427,7 +427,7 @@ psi_det                = %s
     (b.n_det         |> Det_number.to_string)
     (b.n_states      |> States_number.to_string)
     (b.expected_s2   |> Positive_float.to_string)
-     (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
+     (b.state_average_weight |> Array.to_list |> list_map Positive_float.to_string |> String.concat ",")
     (b.psi_coef  |> Array.map Det_coef.to_string |> Array.to_list
      |> String.concat ", ")
     (b.psi_det   |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
@ -457,7 +457,7 @@ psi_det                = %s
        else
          ( (String.contains line '=') && (line.[0] = ' ') )
       )
-    |> List.map (fun line ->
+    |> list_map (fun line ->
        "("^(
        String_ext.tr line ~target:'=' ~replacement:' '
        |> String.trim
@ -468,7 +468,7 @@ psi_det                = %s
    (* Handle determinant coefs *)
    let dets = match ( dets
      |> String_ext.split ~on:'\n'
-      |> List.map String.trim
+      |> list_map String.trim
    ) with
    | _::lines -> lines
    | _ -> failwith "Error in determinants"
@ -481,7 +481,7 @@ psi_det                = %s
      | ""::c::tail ->
          let c =
            String_ext.split ~on:'\t' c
-            |> List.map (fun x -> Det_coef.of_float (Float.of_string x))
+            |> list_map (fun x -> Det_coef.of_float (Float.of_string x))
            |> Array.of_list
          in
          read_coefs (c::accu) tail
@ -499,7 +499,7 @@ psi_det                = %s
          let i =
            i-1
          in
-          List.map (fun x -> Det_coef.to_string x.(i)) buffer
+          list_map (fun x -> Det_coef.to_string x.(i)) buffer
          |> String.concat " "
        in
        let rec build_result = function
--- a/ocaml/Input_mo_basis.ml
+++ b/ocaml/Input_mo_basis.ml
@ -257,9 +257,9 @@ mo_coef         = %s
 "
      (MO_label.to_string b.mo_label)
      (MO_number.to_string b.mo_num)
-      (b.mo_class |> Array.to_list |> List.map
+      (b.mo_class |> Array.to_list |> list_map
         (MO_class.to_string) |> String.concat ", " )
-      (b.mo_occ |> Array.to_list |> List.map
+      (b.mo_occ |> Array.to_list |> list_map
         (MO_occ.to_string) |> String.concat ", " )
      (b.mo_coef |> Array.map
         (fun x-> Array.map MO_coef.to_string x |> 
--- a/ocaml/Input_nuclei_by_hand.ml
+++ b/ocaml/Input_nuclei_by_hand.ml
@ -50,7 +50,7 @@ end = struct
    in
    let labels =
       Array.to_list labels
-       |> List.map Element.to_string
+       |> list_map Element.to_string
    in
    Ezfio.ezfio_array_of_list ~rank:1
       ~dim:[| nucl_num |] ~data:labels
@ -70,7 +70,7 @@ end = struct
    in
    let charges =
       Array.to_list charges
-       |> List.map Charge.to_float
+       |> list_map Charge.to_float
    in
    Ezfio.ezfio_array_of_list ~rank:1
       ~dim:[| nucl_num |] ~data:charges
@ -101,9 +101,9 @@ end = struct
    in
    let coord = Array.to_list coord in
    let coord =
-       (List.map (fun x-> x.Point3d.x) coord) @
+       (list_map (fun x-> x.Point3d.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
    Ezfio.ezfio_array_of_list ~rank:2
       ~dim:[| nucl_num ; 3 |] ~data:coord
@ -159,11 +159,11 @@ nucl_charge      = %s
 nucl_coord       = %s
 "
    (Nucl_number.to_string b.nucl_num)
-    (b.nucl_label |> Array.to_list |> List.map
+    (b.nucl_label |> Array.to_list |> list_map
      (Element.to_string) |> String.concat ", " )
-    (b.nucl_charge |> Array.to_list |> List.map
+    (b.nucl_charge |> Array.to_list |> list_map
      (Charge.to_string) |> String.concat ", " )
-    (b.nucl_coord  |> Array.to_list |> List.map
+    (b.nucl_coord  |> Array.to_list |> list_map
      (Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" )
  ;;
@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) ::
    let result =
      { nucl_num = List.length atom_list
          |> Nucl_number.of_int ~max:nmax;
-        nucl_label = List.map (fun x ->
+        nucl_label = list_map (fun x ->
          x.Atom.element) atom_list |> Array.of_list ;
-        nucl_charge = List.map (fun x ->
+        nucl_charge = list_map (fun x ->
          x.Atom.charge ) atom_list |> Array.of_list ;
-        nucl_coord = List.map (fun x ->
+        nucl_coord = list_map (fun x ->
          x.Atom.coord ) atom_list |> Array.of_list ;
      }
    in Some result
--- a/ocaml/Long_basis.ml
+++ b/ocaml/Long_basis.ml
@ -1,4 +1,5 @@
 open Qptypes
 open Qputils
 open Sexplib.Std
 type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
@ -39,7 +40,7 @@ let to_basis b =
 let to_string b =
-  let middle = List.map (fun (x,y,z) ->
+  let middle = list_map (fun (x,y,z) ->
     "( "^((string_of_int (Nucl_number.to_int z)))^", "^
     (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
     ^" )"
--- a/ocaml/MO_class.ml
+++ b/ocaml/MO_class.ml
@ -1,4 +1,5 @@
 open Qptypes
 open Qputils
 open Sexplib.Std
@ -13,7 +14,7 @@ type t =
 let to_string  x =
  let print_list l =
-    let s = List.map (fun x-> MO_number.to_int x |> string_of_int ) l
+    let s = list_map (fun x-> MO_number.to_int x |> string_of_int ) l
            |> (String.concat ", ")
    in
    "("^s^")"
@ -43,7 +44,7 @@ let of_string s =
 let _mo_number_list_of_range range =
-  Range.of_string range |> List.map MO_number.of_int
+  Range.of_string range |> list_map MO_number.of_int
 let create_core     range = Core     (_mo_number_list_of_range range)
--- a/ocaml/Message.ml
+++ b/ocaml/Message.ml
@ -1,5 +1,6 @@
 open Sexplib.Std
 open Qptypes
 open Qputils
 (** New job : Request to create a new multi-tasked job *)
@ -193,12 +194,12 @@ end = struct
  }
  let create ~state ~task_ids =
    { state = State.of_string state ;
-      task_ids = List.map Id.Task.of_int task_ids
+      task_ids = list_map Id.Task.of_int task_ids
    }
  let to_string x =
    Printf.sprintf "del_task %s %s"
      (State.to_string x.state)
-      (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+      (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
 end
@ -219,7 +220,7 @@ end = struct
      else "done"
    in
    Printf.sprintf "del_task_reply %s %s"
-     more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+     more (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
 end
@ -303,7 +304,7 @@ end = struct
     "get_tasks_reply ok"
  let to_string_list x =
     "get_tasks_reply ok" :: (
-     List.map (fun (task_id, task) ->
+     list_map (fun (task_id, task) ->
       match task_id with
       | Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task
       | None -> Printf.sprintf "0 terminate"
@ -408,14 +409,14 @@ end = struct
  let create ~state ~client_id ~task_ids =
    { client_id = Id.Client.of_int client_id ;
      state = State.of_string state ;
-      task_ids  = List.map Id.Task.of_int task_ids;
+      task_ids  = list_map Id.Task.of_int task_ids;
    }
  let to_string x =
    Printf.sprintf "task_done %s %d %s"
      (State.to_string x.state)
      (Id.Client.to_int x.client_id)
-      (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
+      (String.concat "|" @@ list_map Id.Task.to_string x.task_ids)
 end
 (** Terminate *)
--- a/ocaml/Molecule.ml
+++ b/ocaml/Molecule.ml
@ -1,4 +1,5 @@
 open Qptypes
 open Qputils
 open Sexplib.Std
 exception MultiplicityError of string
@ -96,7 +97,7 @@ let to_string_general ~f m =
  let title =
     name m
  in
-  [ string_of_int n ; title ] @  (List.map f nuclei)
+  [ string_of_int n ; title ] @  (list_map f nuclei)
  |> String.concat "\n"
 let to_string =
@ -112,7 +113,7 @@ let of_xyz_string
    s =
  let l = String_ext.split s ~on:'\n'
       |> List.filter (fun x -> x <> "")
-       |> List.map (fun x -> Atom.of_string units x)
+       |> list_map (fun x -> Atom.of_string units x)
  in
  let ne = ( get_charge {
        nuclei=l ;
@ -190,7 +191,7 @@ let of_file
 let distance_matrix molecule =
  let coord =
    molecule.nuclei
-    |> List.map (fun x -> x.Atom.coord)
+    |> list_map (fun x -> x.Atom.coord)
    |> Array.of_list
  in
  let n =
--- a/ocaml/Point3d.ml
+++ b/ocaml/Point3d.ml
@ -1,4 +1,5 @@
 open Qptypes
 open Qputils
 open Sexplib.Std
 type t = {
@ -23,7 +24,7 @@ let of_string ~units s =
  let l = s
          |> String_ext.split ~on:' '
          |> List.filter (fun x -> x <> "")
-          |> List.map float_of_string
+          |> list_map float_of_string
          |> Array.of_list
  in
  { x = l.(0) *. f ;
--- a/ocaml/Pseudo.ml
+++ b/ocaml/Pseudo.ml
@ -1,4 +1,5 @@
 open Sexplib.Std
 open Qputils
 open Qptypes
@ -81,7 +82,7 @@ let to_string_local = function
 | t  ->
  "Local component:" ::
  ( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
-  ( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
+  ( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
      (AO_coef.to_float c)
      (R_power.to_int   l.GaussianPrimitive_local.r_power)
      (AO_expo.to_float l.GaussianPrimitive_local.expo)
@ -95,7 +96,7 @@ let to_string_non_local = function
 | t  ->
  "Non-local component:" ::
  ( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
-  ( List.map (fun (l,c) ->
+  ( list_map (fun (l,c) ->
      let p =
        Positive_int.to_int l.GaussianPrimitive_non_local.proj
      in
--- a/ocaml/Qpackage.ml
+++ b/ocaml/Qpackage.ml
@ -30,7 +30,7 @@ let bit_kind_size = lazy (
      in
      begin match (String_ext.rsplit2 ~on:':' line) with
      | Some (_ ,buffer) ->
-        begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with
+        begin match (String_ext.split ~on:'=' buffer |> list_map String.trim) with
        | ["bit_kind_size"; x] -> 
          int_of_string x |> Bit_kind_size.of_int
        | _  -> get_data tail
@ -58,7 +58,7 @@ let executables = lazy (
    result
  in
  lines
-  |> List.map (fun x ->
+  |> list_map (fun x ->
         let e = String_ext.split ~on:' ' x
           |> List.filter (fun x -> x <> "")
         in
--- a/ocaml/Qputils.ml
+++ b/ocaml/Qputils.ml
@ -53,3 +53,6 @@ let input_lines ic =
 let string_of_string s = s
 let list_map f l =
  List.rev_map f l
  |> List.rev
--- a/ocaml/qp_create_ezfio.ml
+++ b/ocaml/qp_create_ezfio.ml
@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
  | _ -> assert false
  in
  aux [] (n-1,n-1)
-  |> List.map (fun (i,x,j,y,r) ->
+  |> list_map (fun (i,x,j,y,r) ->
    let f =
      x /. (x +. y)
    in
@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file =
      (* Write Pseudo *)
      let pseudo =
-        List.map (fun x ->
+        list_map (fun x ->
            match pseudo_channel x.Atom.element with
            | Some channel -> Pseudo.read_element channel x.Atom.element
            | None -> Pseudo.empty x.Atom.element
@ -292,7 +292,7 @@ let run ?o b au c d m p cart xyz_file =
            |> Elec_beta_number.of_int;
          Molecule.nuclei =
            let charges =
-              List.map (fun x -> Positive_int.to_int x.Pseudo.n_elec
+              list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec
                |> Float.of_int) pseudo 
              |> Array.of_list
            in
@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file =
      (* Write Nuclei *)
      let labels =
-        List.map (fun x->Element.to_string x.Atom.element) nuclei
+        list_map (fun x->Element.to_string x.Atom.element) nuclei
      and charges =
-        List.map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
+        list_map (fun x-> Atom.(Charge.to_float x.charge)) nuclei
      and coords  =
-        (List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @
+        (list_map (fun x-> x.Atom.coord.Point3d.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
      Ezfio.set_nuclei_nucl_num nucl_num ;
      Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
@ -365,7 +365,7 @@ let run ?o b au c d m p cart xyz_file =
     let kmax =
        Array.init (lmax+1) (fun i->
-            List.map (fun x ->
+            list_map (fun x ->
                List.filter (fun (y,_) ->
                    (Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i)
                  x.Pseudo.non_local 
@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file =
        in
        let result = do_work [] 1  nuclei
        |> List.rev
-        |> List.map (fun (x,i) ->
+        |> list_map (fun (x,i) ->
          try
            let e =
              match x.Atom.element with
@ -512,30 +512,30 @@ let run ?o b au c d m p cart xyz_file =
      let ao_num = List.length long_basis in
      Ezfio.set_ao_basis_ao_num ao_num;
      Ezfio.set_ao_basis_ao_basis b;
-      let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) long_basis 
+      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=
-        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
      let ao_prim_num_max = List.fold_left (fun s x ->
        if x > s then x
        else s) 0 ao_prim_num
      in
      let gtos =
-        List.map (fun (_,x,_) -> x) long_basis 
+        list_map (fun (_,x,_) -> x) long_basis 
      in
      let create_expo_coef ec =
          let coefs =
            begin match ec with
-            | `Coefs -> List.map (fun x->
+            | `Coefs -> list_map (fun x->
-              List.map (fun (_,coef) ->
+              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 
            end
          in
--- a/src/ao_basis/EZFIO.cfg
+++ b/src/ao_basis/EZFIO.cfg
@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
 interface: ezfio, provider
 default: false
 [ao_normalized]
 type: logical
 doc: Use normalized basis functions
 interface: ezfio, provider
 default: true
 [primitives_normalized]
 type: logical
 doc: Use normalized primitive functions
 interface: ezfio, provider
 default: true
--- a/src/ao_basis/aos.irp.f
+++ b/src/ao_basis/aos.irp.f
@ -20,25 +20,38 @@ END_PROVIDER
  C_A(2) = 0.d0
  C_A(3) = 0.d0
  ao_coef_normalized = 0.d0
  do i=1,ao_num
    powA(1) = ao_power(i,1)
    powA(2) = ao_power(i,2)
    powA(3) = ao_power(i,3)
-    do j=1,ao_prim_num(i)
+    ! 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
-    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
 END_PROVIDER
--- a/src/ao_one_e_ints/ao_ortho_canonical.irp.f
+++ b/src/ao_one_e_ints/ao_ortho_canonical.irp.f
@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_
 call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
   ao_num,ao_cart_to_sphe_num, &
-   ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1))
+   ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
 END_PROVIDER
@ -107,16 +107,13 @@ END_PROVIDER
    ao_ortho_canonical_coef(i,i) = 1.d0
  enddo
-!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
+  call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off") 
 !ao_ortho_canonical_num=ao_num
 !return
  if (ao_cartesian) then
    ao_ortho_canonical_num = ao_num
    call ortho_canonical(ao_overlap,size(ao_overlap,1), &
      ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
-      ao_ortho_canonical_num)
+      ao_ortho_canonical_num, lin_dep_cutoff)
  else
@ -131,7 +128,7 @@ END_PROVIDER
    ao_ortho_canonical_num = ao_cart_to_sphe_num
    call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
-      ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
+      ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
    call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
      ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
--- a/src/ao_one_e_ints/ao_overlap.irp.f
+++ b/src/ao_one_e_ints/ao_overlap.irp.f
@ -162,7 +162,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ]
 BEGIN_DOC
 ! Inverse of the overlap matrix
 END_DOC
- call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1))
+ call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv, &
    size(S_inv,1),lin_dep_cutoff)
 END_PROVIDER
 BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
@ -170,8 +171,8 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
 BEGIN_DOC
 ! Inverse of the overlap matrix
 END_DOC
- call get_pseudo_inverse_complex(ao_overlap_complex, &
+ 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
 BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
--- a/src/ao_one_e_ints/pot_ao_ints.irp.f
+++ b/src/ao_one_e_ints/pot_ao_ints.irp.f
@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
  !  Nucleus-electron interaction, in the |AO| basis set.
  !
  !  :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
  !
  !  These integrals also contain the pseudopotential integrals.
  END_DOC
  implicit none
  double precision               :: alpha, beta, gama, delta
@ -75,11 +77,11 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
    !$OMP END DO
    !$OMP END PARALLEL
-  endif
+    IF (DO_PSEUDO) THEN
       ao_integrals_n_e += ao_pseudo_integrals
    ENDIF
-  IF (DO_PSEUDO) THEN                                                                                               
+  endif
        ao_integrals_n_e += ao_pseudo_integrals
  ENDIF
  if (write_ao_integrals_n_e) then
--- a/src/ao_one_e_ints/pseudopot.f90
+++ b/src/ao_one_e_ints/pseudopot.f90
@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3)
 ntot=ntotA+ntotB
 nkl_max=4
 !=!=!=!=!=!=!=!=!=!
 ! A l l o c a t e !
 !=!=!=!=!=!=!=!=!=!
 allocate (array_coefs_A(0:ntot,3))
 allocate (array_coefs_B(0:ntot,3))
@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot))
 if(ac.eq.0.d0.and.bc.eq.0.d0)then
 !=!=!=!=!=!
 ! I n i t !
 !=!=!=!=!=!
 accu=0.d0
 !=!=!=!=!=!=!=!
 ! c a l c u l !
 !=!=!=!=!=!=!=!
 do k=1,kmax
  do l=0,lmax
   ktot=ntot+n_kl(k,l)
@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
  enddo
 enddo
 !=!=!=!=!
 ! E n d !
 !=!=!=!=!
 Vpseudo=accu*fourpi
 else if(ac.ne.0.d0.and.bc.ne.0.d0)then
 !=!=!=!=!=!
 ! I n i t !
 !=!=!=!=!=!
 f=fourpi*fourpi
 theta_AC0=dacos( (a(3)-c(3))/ac )
@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
   array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
 enddo
 !=!=!=!=!=!=!=!
 ! c a l c u l !
 !=!=!=!=!=!=!=!
 accu=0.d0
 do l=0,lmax
   do m=-l,l
@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
   enddo
 enddo
 !=!=!=!=!
 ! E n d !
 !=!=!=!=!
 Vpseudo=f*accu
 else if(ac.eq.0.d0.and.bc.ne.0.d0)then
 !=!=!=!=!=!
 ! I n i t !
 !=!=!=!=!=!
 f=fourpi**1.5d0
 theta_BC0=dacos( (b(3)-c(3))/bc )
 phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc)
@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
   array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p)
 enddo
 !=!=!=!=!=!=!=!
 ! c a l c u l !
 !=!=!=!=!=!=!=!
 accu=0.d0
 do l=0,lmax
   do m=-l,l
@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
   enddo
 enddo
 !=!=!=!=!
 ! E n d !
 !=!=!=!=!
 Vpseudo=f*accu
 else if(ac.ne.0.d0.and.bc.eq.0.d0)then
 !=!=!=!=!=!
 ! I n i t !
 !=!=!=!=!=!
 f=fourpi**1.5d0
 theta_AC0=dacos( (a(3)-c(3))/ac )
 phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
   array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3)
 enddo
 !=!=!=!=!=!=!=!
 ! c a l c u l !
 !=!=!=!=!=!=!=!
 accu=0.d0
 do l=0,lmax
  do m=-l,l
@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
  enddo
 enddo
 !=!=!=!=!
 ! E n d !
 !=!=!=!=!
 Vpseudo=f*accu
 endif
@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
    pi=dacos(-1.d0)
    a_over_b_square = (a/b)**2
-    ! Calcul first term of the sequence
+    ! First term of the sequence
    term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1))
    expo=0.5d0*dfloat(nlm+1)
@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
    s_0_0=term_rap*a**(n)*b**(m)
    if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0)
-    ! Initialise the first recurence terme for the q loop
+    ! Initialize the first recurrence term for the q loop
    s_q_0 = s_0_0
@ -1914,6 +1863,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
      two_qkmp1 = 2.d0*(qk+mk)+1.d0
      do k=0,q-1
        s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
 !        if (s_q_k < 1.d-32) then
 !          s_q_k = 0.d0
 !          exit
 !        endif
        sum=sum+s_q_k
        two_qkmp1 = two_qkmp1-2.d0
        qk = qk-1.d0
--- a/src/ao_one_e_ints/screening.irp.f
+++ b/src/ao_one_e_ints/screening.irp.f
@ -0,0 +1,13 @@
 logical function ao_one_e_integral_zero(i,k)
  implicit none
  integer, intent(in) :: i,k
  ao_one_e_integral_zero = .False.
  if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
    if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
        ao_one_e_integral_zero = .True.
        return
    endif
  endif
 end
--- a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f
+++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f
@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
  type(map_type), intent(inout)  :: map
  integer                        :: ii
  real(integral_kind)            :: tmp
  logical, external              :: ao_two_e_integral_zero
  PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
  !DIR$ FORCEINLINE
-  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+  if (ao_two_e_integral_zero(i,j,k,l)) then
    tmp = 0.d0
  else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
    tmp = 0.d0
@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
  integer                        :: i
  integer(key_kind)              :: hash
  double precision               :: thresh
  logical, external              :: ao_one_e_integral_zero
  PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
  thresh = ao_integrals_threshold
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
    out_val = 0.d0
    return
  endif
@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n
  integer                        :: i
  integer(key_kind)              :: hash
  double precision               :: thresh,tmp
  logical, external              :: ao_one_e_integral_zero
  PROVIDE ao_two_e_integrals_erf_in_map
  thresh = ao_integrals_threshold
  non_zero_int = 0
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
    out_val = 0.d0
    return
  endif
--- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
+++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
  double precision               :: ao_two_e_integral_erf
  integer                        :: i
  logical, external              :: ao_one_e_integral_zero
  logical, external              :: ao_two_e_integral_zero
-  if (ao_overlap_abs(j,l) < thresh) then
+  if (ao_one_e_integral_zero(j,l)) then
    buffer_value = 0._integral_kind
    return
  endif
@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
  endif
  do i = 1, ao_num
-    if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
+    if (ao_two_e_integral_zero(i,j,k,l)) then
      buffer_value(i) = 0._integral_kind
      cycle
    endif
@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
  double precision               :: integral, wall_0
  double precision               :: thr
  integer                        :: kk, m, j1, i1
  logical, external              :: ao_two_e_integral_zero
  thr = ao_integrals_threshold
@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
      if (i1 > j1) then
        exit
      endif
-      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
+      if (ao_two_e_integral_zero(i,j,k,l)) then
        cycle
      endif
      if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
--- a/src/ao_two_e_ints/map_integrals.irp.f
+++ b/src/ao_two_e_ints/map_integrals.irp.f
@ -333,11 +333,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
  type(map_type), intent(inout)  :: map
  integer                        :: ii
  real(integral_kind)            :: tmp
  logical, external              :: ao_two_e_integral_zero
  PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
  !DIR$ FORCEINLINE
-  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
+  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)
--- a/src/ao_two_e_ints/screening.irp.f
+++ b/src/ao_two_e_ints/screening.irp.f
@ -0,0 +1,15 @@
 logical function ao_two_e_integral_zero(i,j,k,l)
  implicit none
  integer, intent(in) :: i,j,k,l
  ao_two_e_integral_zero = .False.
  if (.not.(read_ao_two_e_integrals.or.is_periodic)) then
    if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k)  < ao_integrals_threshold) then
        ao_two_e_integral_zero = .True.
        return
    endif
    if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k)  < ao_integrals_threshold) then
        ao_two_e_integral_zero = .True.
    endif
  endif
 end
--- a/src/ao_two_e_ints/two_e_integrals.irp.f
+++ b/src/ao_two_e_ints/two_e_integrals.irp.f
@ -18,89 +18,89 @@ double precision function ao_two_e_integral(i,j,k,l)
   if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
     ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
-     return
+   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
 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
@ -357,66 +350,72 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ]
    call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
    print*, 'AO integrals provided'
    ao_two_e_integrals_in_map = .True.
-    return
+  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
  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
-  !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
+    allocate(character(len=ao_num*12) :: task)
-      i = omp_get_thread_num()
+    write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
-      if (i==0) then
+    do l=1,ao_num
-        call ao_two_e_integrals_in_map_collector(zmq_socket_pull)
+      write(task,fmt) (i,l, i=1,l)
-      else
+      integer, external :: add_task_to_taskserver
-        call ao_two_e_integrals_in_map_slave_inproc(i)
+      if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
        stop 'Unable to add task to server'
      endif
-  !$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
 END_PROVIDER
@ -1173,6 +1172,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
  double precision               :: integral, wall_0
  double precision               :: thr
  integer                        :: kk, m, j1, i1
  logical, external :: ao_two_e_integral_zero
  thr = ao_integrals_threshold
@ -1189,10 +1189,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
      if (i1 > j1) then
        exit
      endif
-      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
+      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
--- a/src/becke_numerical_grid/EZFIO.cfg
+++ b/src/becke_numerical_grid/EZFIO.cfg
@ -14,3 +14,22 @@ type: double precision
 doc: threshold on the weight of a given grid point
 interface: ezfio,provider,ocaml
 default: 1.e-20
 [my_grid_becke]
 type: logical
 doc: if True, the number of angular and radial grid points are read from EZFIO
 interface: ezfio,provider,ocaml
 default: False
 [my_n_pt_r_grid]
 type: integer
 doc: Number of radial grid points given from input
 interface: ezfio,provider,ocaml
 default: 300
 [my_n_pt_a_grid]
 type: integer
 doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
 interface: ezfio,provider,ocaml
 default: 1202
--- a/src/becke_numerical_grid/grid_becke.irp.f
+++ b/src/becke_numerical_grid/grid_becke.irp.f
@ -8,7 +8,8 @@
 !
 ! These numbers are automatically set by setting the grid_type_sgn parameter
 END_DOC
-select case (grid_type_sgn)
+if(.not.my_grid_becke)then
 select case (grid_type_sgn)
    case(0)
     n_points_radial_grid = 23
     n_points_integration_angular = 170
@ -25,6 +26,10 @@ select case (grid_type_sgn)
      write(*,*) '!!! Quadrature grid not available !!!'
      stop
  end select
 else
 n_points_radial_grid = my_n_pt_r_grid
 n_points_integration_angular = my_n_pt_a_grid
 endif
 END_PROVIDER
 BEGIN_PROVIDER [integer, n_points_grid_per_atom]
--- a/src/becke_numerical_grid/list_angular_grid
+++ b/src/becke_numerical_grid/list_angular_grid
@ -0,0 +1,32 @@
 0006
 0014
 0026
 0038
 0050
 0074
 0086
 0110
 0146
 0170
 0194
 0230
 0266
 0302
 0350
 0434
 0590
 0770
 0974
 1202
 1454
 1730
 2030
 2354
 2702
 3074
 3470
 3890
 4334
 4802
 5294
 5810
--- a/src/cas_based_on_top/two_body_dens_rout.irp.f
+++ b/src/cas_based_on_top/two_body_dens_rout.irp.f
@ -0,0 +1,152 @@
 subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
 implicit none
 BEGIN_DOC
 ! contribution from purely inactive orbitals to n2_{\Psi^B}(r_1,r_2) for a CAS wave function 
 END_DOC
 double precision, intent(in) :: r1(3),r2(3)
 double precision, intent(out):: two_bod_dens
 integer :: i,j,m,n,i_m,i_n
 integer :: i_i,i_j
 double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
 double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) 
 ! You get all orbitals in r_1 and r_2
 allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
 call give_all_mos_at_r(r1,mos_array_r1) 
 call give_all_mos_at_r(r2,mos_array_r2) 
 ! You extract the inactive orbitals 
 allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
 do i_m = 1, n_inact_orb
  mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m))
 enddo
 do i_m = 1, n_inact_orb
  mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
 enddo
 two_bod_dens = 0.d0
 ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
 do m = 1, n_inact_orb ! electron 1 
 ! You browse all OCCUPIED BETA  electrons in the \mathcal{A} space
  do n = 1, n_inact_orb ! electron 2 
   ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2)
   two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n) 
  enddo
 enddo
 end
 subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
 BEGIN_DOC
 ! contribution from inactive and active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function 
 END_DOC
 implicit none
 integer, intent(in) :: istate
 double precision, intent(in) :: r1(3),r2(3)
 double precision, intent(out):: two_bod_dens
 integer :: i,orb_i,a,orb_a,n,m,b
 double precision :: rho
 double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) 
 double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
 double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
 two_bod_dens = 0.d0
 ! You get all orbitals in r_1 and r_2
 allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
 call give_all_mos_at_r(r1,mos_array_r1) 
 call give_all_mos_at_r(r2,mos_array_r2) 
 ! You extract the inactive orbitals 
 allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) )
 do i = 1, n_inact_orb
  mos_array_inact_r1(i) = mos_array_r1(list_inact(i))
 enddo
 do i= 1, n_inact_orb
  mos_array_inact_r2(i) = mos_array_r2(list_inact(i))
 enddo
 ! You extract the active orbitals 
 allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
 do i= 1, n_act_orb
  mos_array_act_r1(i) = mos_array_r1(list_act(i))
 enddo
 do i= 1, n_act_orb
  mos_array_act_r2(i) = mos_array_r2(list_act(i))
 enddo
 ! Contracted density : intermediate quantity
 two_bod_dens = 0.d0
 do a = 1, n_act_orb 
  do i = 1, n_inact_orb
   do b = 1, n_act_orb 
    rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate) 
    two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho
   enddo
  enddo
 enddo
 end
 subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
 BEGIN_DOC
 ! contribution from purely active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function 
 END_DOC
 implicit none
 integer, intent(in) :: istate
 double precision, intent(in) :: r1(3),r2(3)
 double precision, intent(out):: two_bod_dens
 integer :: i,orb_i,a,orb_a,n,m,b,c,d
 double precision :: rho
 double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) 
 double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
 two_bod_dens = 0.d0
 ! You get all orbitals in r_1 and r_2
 allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
 call give_all_mos_at_r(r1,mos_array_r1) 
 call give_all_mos_at_r(r2,mos_array_r2) 
 ! You extract the active orbitals 
 allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
 do i= 1, n_act_orb
  mos_array_act_r1(i) = mos_array_r1(list_act(i))
 enddo
 do i= 1, n_act_orb
  mos_array_act_r2(i) = mos_array_r2(list_act(i))
 enddo
 ! Contracted density : intermediate quantity
 two_bod_dens = 0.d0
 do a = 1, n_act_orb  ! 1
  do b = 1, n_act_orb  ! 2
   do c = 1, n_act_orb  ! 1
    do d = 1, n_act_orb  ! 2
     rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
     two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) 
    enddo
   enddo
  enddo
 enddo
 end
 subroutine give_n2_cas(r1,r2,istate,n2_psi)
 implicit none
 BEGIN_DOC
 ! returns mu(r), f_psi, n2_psi for a general cas wave function
 END_DOC
 integer, intent(in) :: istate
 double precision, intent(in)  :: r1(3),r2(3)
 double precision, intent(out) :: n2_psi
 double precision :: two_bod_dens_ii
 double precision :: two_bod_dens_ia
 double precision :: two_bod_dens_aa
 ! inactive-inactive part of n2_psi(r1,r2)
 call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii)
 ! inactive-active part of n2_psi(r1,r2)
 call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate)
 ! active-active part of n2_psi(r1,r2)
 call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate)
 n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
 end
--- a/src/casscf/casscf.irp.f
+++ b/src/casscf/casscf.irp.f
@ -5,6 +5,7 @@ program casscf
  END_DOC
  call reorder_orbitals_for_casscf
  no_vvvv_integrals = .True.
  touch no_vvvv_integrals
  pt2_max = 0.02
  SOFT_TOUCH no_vvvv_integrals pt2_max
  call run_stochastic_cipsi
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@ -22,7 +22,7 @@ END_PROVIDER
 subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
  implicit none
  BEGIN_DOC
-! Updates the rPT2- and Variance- matching weights.
+! Updates the PT2- and Variance- matching weights.
  END_DOC
  integer, intent(in)          :: N_st
  double precision, intent(in) :: pt2(N_st)
@ -46,16 +46,17 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
    i_iter = 1
  endif
-  dt = 0.5d0
+  dt = 2.0d0
  do k=1,N_st
    ! rPT2
    rpt2(k) = pt2(k)/(1.d0 + norm(k))
  enddo
-  avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
+  avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
  do k=1,N_st
-    element = exp(dt*(rpt2(k)/avg -1.d0))
+    element = exp(dt*(pt2(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 +65,20 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
  avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
  do k=1,N_st
    element = exp(dt*(variance(k)/avg -1.d0))
-    element = min(1.5d0 , element)
+    element = min(2.0d0 , element)
    element = max(0.5d0 , element)
    memo_variance(k,i_iter) = element
    variance_match_weight(k) *= product(memo_variance(k,:))
  enddo
  if (N_det < 100) then
    ! For tiny wave functions, weights are 1.d0
    pt2_match_weight(:) = 1.d0
    variance_match_weight(:) = 1.d0
  endif
  threshold_davidson_pt2 = min(1.d-6, &
-     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) )
+     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
  SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
 end
@ -325,7 +332,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
      i = psi_bilinear_matrix_rows(l_a)
      if (nt + exc_degree(i) <= 4) then
        idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
-        if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
+        if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
          indices(k) = idx
          k=k+1
        endif
@ -349,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
        idx = psi_det_sorted_order(                                  &
            psi_bilinear_matrix_order(                               &
            psi_bilinear_matrix_transp_order(l_a)))
-        if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
+        if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
          indices(k) = idx
          k=k+1
        endif
--- a/src/davidson/davidson_parallel.irp.f
+++ b/src/davidson/davidson_parallel.irp.f
@ -438,6 +438,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
  ipos=1
  do imin=1,N_det,tasksize
    imax = min(N_det,imin-1+tasksize)
    if (imin==1) then
      istep = 2
    else
      istep = 1
    endif
    do ishift=0,istep-1
      write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
      ipos = ipos+50
--- a/src/dft_one_e/effective_pot.irp.f
+++ b/src/dft_one_e/effective_pot.irp.f
@ -31,20 +31,73 @@
 END_PROVIDER
- BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
+ BEGIN_PROVIDER [double precision, 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
 BEGIN_DOC
-! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle  + \rangle i_{AO}| h_{core} |j_{AO}\rangle  + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$
+! State-averaged potential in MO basis
 !
 END_DOC
 integer :: istate
 effective_one_e_potential_sa(:,:) = 0.d0
 effective_one_e_potential_without_kin_sa(:,:) = 0.d0
 do istate = 1, N_states
-  call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1))
+   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
 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 
--- a/src/dft_utils_func/routines_exc_sr_lda.irp.f
+++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f
@ -138,6 +138,8 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
 !Density and kF
 rho_a_2=rho_a*2.D0
 akf = ckf*(rho_a_2**f13)
 ! Avoid division by zero
 if (akf == 0.d0) akf = 1.d-20
 a = mu/(z2*akf)
 a2 = a*a
 a3 = a2*a
@ -169,6 +171,7 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
 !Density and kF
 rho_b_2= rho_b * 2.d0
 akf = ckf*(rho_b_2**f13)
 if (akf == 0.d0) akf = 1.d-20
 a = mu/(z2*akf)
 a2 = a*a
 a3 = a2*a
--- a/src/ezfio_files/ezfio.irp.f
+++ b/src/ezfio_files/ezfio.irp.f
@ -1,4 +1,4 @@
-BEGIN_PROVIDER [ character*(128), ezfio_filename ]
+BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
  implicit none
  BEGIN_DOC
  ! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
@ -34,7 +34,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
  ! Adjust out-of-memory killer flag such that the current process will be
  ! killed first by the OOM killer, allowing compute nodes to survive
  integer :: getpid
-  character*(64) :: command, pidc
+  character*(1024) :: command, pidc
  write(pidc,*) getpid()
  write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj'
  call system(command)
@ -43,7 +43,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
 END_PROVIDER
-BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]
+BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ]
 implicit none
 BEGIN_DOC
 ! EZFIO/work/
--- a/src/ezfio_files/get_unit_and_open.irp.f
+++ b/src/ezfio_files/get_unit_and_open.irp.f
@ -17,7 +17,7 @@ integer function getUnitAndOpen(f,mode)
  END_DOC
  character*(*)      :: f
-  character*(128)    :: new_f
+  character*(256)    :: new_f
  integer            :: iunit
  logical            :: is_open, exists
  character          :: mode
--- a/src/ezfio_files/qp_stop.irp.f
+++ b/src/ezfio_files/qp_stop.irp.f
@ -1,5 +1,5 @@
- BEGIN_PROVIDER [ character*(128), qp_stop_filename ]
+ BEGIN_PROVIDER [ character*(256), qp_stop_filename ]
-&BEGIN_PROVIDER [ character*(128), qp_kill_filename ]
+&BEGIN_PROVIDER [ character*(256), qp_kill_filename ]
 &BEGIN_PROVIDER [ integer, qp_stop_variable ]
 implicit none
 BEGIN_DOC
--- a/src/hartree_fock/10.hf.bats
+++ b/src/hartree_fock/10.hf.bats
@ -5,12 +5,13 @@ source $QP_ROOT/quantum_package.rc
 function run() {
-  thresh=1.e-7
+  thresh=1.e-5
  test_exe scf || skip
  qp set_file $1
  qp edit --check
  qp reset --mos
-  qp run scf 
+  qp set scf_utils n_it_scf_max 50
  qp run scf
 #  qp set_frozen_core 
  energy="$(ezfio get hartree_fock energy)"
  eq $energy $2 $thresh
@ -39,7 +40,7 @@ function run() {
 }
@test "SO" { # 0.539000  5.70403s
-  run so.ezfio -25.7175263371941
+  run so.ezfio -25.7175272905296
 }
@test "HCO" { # 0.636700  1.55279s
@ -107,13 +108,13 @@ function run() {
 }
@test "C2H2" { # 19.599000 37.7923s
-  run c2h2.ezfio -12.12144019495306
+  run c2h2.ezfio -12.12144044853196
 }
@test "SiH3" { # 20.316100 54.0861s
  [[ -n $TRAVIS ]] && skip
-  run sih3.ezfio -5.455398769158780
+  run sih3.ezfio -5.455400439077580
 }
@test "OH" { # 32.042200 1.36478m
@ -130,6 +131,6 @@ function run() {
@test "SO2" { # 71.894900  3.22567m
  [[ -n $TRAVIS ]] && skip
-  run so2.ezfio -41.55800190733211
+  run so2.ezfio -41.55800401346361
 }
--- a/src/hartree_fock/fock_matrix_hf.irp.f
+++ b/src/hartree_fock/fock_matrix_hf.irp.f
@ -25,7 +25,7 @@
       !$OMP local_threshold)&
       !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
       !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
-       !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+       !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
   allocate(keys(1), values(1))
   allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -48,8 +48,8 @@
           l = ll(1)
           j = jj(1)
-           if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j)  &
+           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)
--- a/src/kohn_sham/fock_matrix_ks.irp.f
+++ b/src/kohn_sham/fock_matrix_ks.irp.f
@ -28,7 +28,7 @@
       !$OMP local_threshold)&
       !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
       !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
-       !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+       !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
   allocate(keys(1), values(1))
   allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -51,8 +51,8 @@
           l = ll(1)
           j = jj(1)
-           if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j)  &
+           logical, external :: ao_two_e_integral_zero
-              < ao_integrals_threshold) then
+           if (ao_two_e_integral_zero(i,k,j,l)) then
             cycle
           endif
           local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
--- a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
+++ b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
@ -26,7 +26,7 @@
       !$OMP local_threshold)&
       !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
       !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
-       !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta)
+       !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
   allocate(keys(1), values(1))
   allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
@ -49,8 +49,8 @@
           l = ll(1)
           j = jj(1)
-           if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j)  &
+           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)
--- a/src/mo_guess/mo_ortho_lowdin.irp.f
+++ b/src/mo_guess/mo_ortho_lowdin.irp.f
@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)]
  do j=1, ao_num
    tmp_matrix(j,j) = 1.d0
  enddo
-  call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
+  call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff)
  do i=1, ao_num
    do j=1, ao_num
      ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
--- a/src/mo_one_e_ints/EZFIO.cfg
+++ b/src/mo_one_e_ints/EZFIO.cfg
@ -48,3 +48,8 @@ doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
 [lin_dep_cutoff]
 type: Threshold
 doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
 interface: ezfio,provider,ocaml
 default: 1.e-6
--- a/src/mo_one_e_ints/orthonormalize.irp.f
+++ b/src/mo_one_e_ints/orthonormalize.irp.f
@ -3,7 +3,7 @@ subroutine orthonormalize_mos
  integer :: m,p,s
  m = size(mo_coef,1)
  p = size(mo_overlap,1)
-  call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num)
+  call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
  mo_label = 'Orthonormalized'
  SOFT_TOUCH mo_coef mo_label
 end
--- a/src/mo_two_e_ints/EZFIO.cfg
+++ b/src/mo_two_e_ints/EZFIO.cfg
@ -11,3 +11,9 @@ interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_mo
 [no_vvvv_integrals]
 type: logical
 doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
 interface: ezfio,provider,ocaml
 default: false
--- a/src/mo_two_e_ints/four_idx_novvvv.irp.f
+++ b/src/mo_two_e_ints/four_idx_novvvv.irp.f
@ -1,11 +1,11 @@
-BEGIN_PROVIDER [ logical, no_vvvv_integrals  ]
+!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
-  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) ]
 implicit none
@ -56,6 +56,8 @@ subroutine four_idx_novvvv
  BEGIN_DOC
  ! Retransform MO integrals for next CAS-SCF step
  END_DOC
  print*,'Using partial transformation'
  print*,'It will not transform all integrals with at least 3 indices within the virtuals'
  integer                        :: i,j,k,l,n_integrals
  double precision, allocatable  :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
  double precision, external     :: get_ao_two_e_integral
--- a/src/mo_two_e_ints/map_integrals.irp.f
+++ b/src/mo_two_e_ints/map_integrals.irp.f
@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l)
  integer, intent(in)            :: i,j,k,l
  double precision               :: get_two_e_integral
  PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
  PROVIDE mo_two_e_integrals_in_map
  !DIR$ FORCEINLINE
  mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
  return
@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
  integer, intent(in)            :: k,l, sze
  double precision, intent(out)  :: out_array(sze,sze)
  type(map_type), intent(inout)  :: map
-  integer                        :: i,j,kk,ll,m
+  integer                        :: j
  integer(key_kind),allocatable  :: hash(:)
  integer  ,allocatable          :: pairs(:,:), iorder(:)
  real(integral_kind), allocatable :: tmp_val(:)
  PROVIDE mo_two_e_integrals_in_map
  allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
  tmp_val(sze*sze))
  kk=0
  out_array = 0.d0
  do j=1,sze
-   do i=1,sze
+    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
  logical :: integral_is_in_map
  if (key_kind == 8) then
    call i8radix_sort(hash,iorder,kk,-1)
  else if (key_kind == 4) then
    call iradix_sort(hash,iorder,kk,-1)
  else if (key_kind == 2) then
    call i2radix_sort(hash,iorder,kk,-1)
  endif
  call map_get_many(mo_integrals_map, hash, tmp_val, kk)
  do ll=1,kk
    m = iorder(ll)
    i=pairs(1,m)
    j=pairs(2,m)
    out_array(i,j) = tmp_val(ll)
  enddo
  deallocate(pairs,hash,iorder,tmp_val)
 end
 subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
  integer, intent(in)            :: k,l, sze
  double precision, intent(out)  :: out_array(sze,sze)
  type(map_type), intent(inout)  :: map
-  integer                        :: i,j,kk,ll,m
+  integer                        :: j
  integer(key_kind),allocatable  :: hash(:)
  integer  ,allocatable          :: pairs(:,:), iorder(:)
  real(integral_kind), allocatable :: tmp_val(:)
  PROVIDE mo_two_e_integrals_in_map
  allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
  tmp_val(sze*sze))
  kk=0
  out_array = 0.d0
  do j=1,sze
-   do i=1,sze
+    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
  logical :: integral_is_in_map
  if (key_kind == 8) then
    call i8radix_sort(hash,iorder,kk,-1)
  else if (key_kind == 4) then
    call iradix_sort(hash,iorder,kk,-1)
  else if (key_kind == 2) then
    call i2radix_sort(hash,iorder,kk,-1)
  endif
  call map_get_many(mo_integrals_map, hash, tmp_val, kk)
  do ll=1,kk
    m = iorder(ll)
    i=pairs(1,m)
    j=pairs(2,m)
    out_array(i,j) = tmp_val(ll)
  enddo
  deallocate(pairs,hash,iorder,tmp_val)
 end
@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
  double precision, intent(out)  :: out_val(sze)
  type(map_type), intent(inout)  :: map
  integer                        :: i
-  integer(key_kind)              :: hash(sze)
+  double precision, external     :: get_two_e_integral
  real(integral_kind)            :: tmp_val(sze)
  PROVIDE mo_two_e_integrals_in_map
  integer :: kk
  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
  if (integral_kind == 8) then
    call map_get_many(map, hash, out_val, sze)
  else
    call map_get_many(map, hash, tmp_val, sze)
    ! Conversion to double precision
    do i=1,sze
      out_val(i) = dble(tmp_val(i))
    enddo
  endif
 end
 subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
  double precision, intent(out)  :: out_val(sze)
  type(map_type), intent(inout)  :: map
  integer                        :: i
-  integer(key_kind)              :: hash(sze)
+  double precision, external     :: get_two_e_integral
  real(integral_kind)            :: tmp_val(sze)
  PROVIDE mo_two_e_integrals_in_map
  integer :: kk
  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
  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
--- a/src/mo_two_e_ints/mo_bi_integrals.irp.f
+++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f
@ -189,7 +189,6 @@ subroutine add_integrals_to_map(mask_ijkl)
      two_e_tmp_2 = 0.d0
      do j1 = 1,ao_num
        call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
        ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
      enddo
      do j1 = 1,ao_num
        kmax = 0
@ -747,7 +746,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
      two_e_tmp_2 = 0.d0
      do j1 = 1,ao_num
        call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
        ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
      enddo
      do j1 = 1,ao_num
        kmax = 0
--- a/src/nuclei/nuclei.irp.f
+++ b/src/nuclei/nuclei.irp.f
@ -42,6 +42,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord,  (nucl_num,3) ]
         '     Atom          Charge          X            Y            Z '
     write(6,ft)                                         &
         '================','============','============','============','============'
     do i=1,nucl_num
       write(6,f) nucl_label(i), nucl_charge(i),         &
           nucl_coord(i,1)*a0,                                       &
@ -52,6 +53,21 @@ BEGIN_PROVIDER [ double precision, nucl_coord,  (nucl_num,3) ]
         '================','============','============','============','============'
     write(6,'(A)') ''
     if (nucl_num > 1) then
       double precision               :: dist_min, x, y, z
       dist_min = huge(1.d0)
       do i=1,nucl_num
         do j=i+1,nucl_num
           x = nucl_coord(i,1)-nucl_coord(j,1)
           y = nucl_coord(i,2)-nucl_coord(j,2)
           z = nucl_coord(i,3)-nucl_coord(j,3)
           dist_min = min(x*x + y*y + z*z, dist_min)
         enddo
       enddo
       write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', &
          dsqrt(dist_min)*a0,' Angstrom'
     endif
   endif
  IRP_IF MPI_DEBUG
@ -211,7 +227,7 @@ END_PROVIDER
   END_DOC
   integer                        :: iunit, i
   integer, external              :: getUnitAndOpen
-   character*(128)                :: filename
+   character*(1024)               :: filename
   if (mpi_master) then
     call getenv('QP_ROOT',filename)
     filename = trim(filename)//'/data/list_element.txt'
--- a/src/scf_utils/huckel.irp.f
+++ b/src/scf_utils/huckel.irp.f
@ -23,8 +23,6 @@ subroutine huckel_guess
  Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
  Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
 !  TOUCH mo_coef
  TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
  mo_coef = eigenvectors_fock_matrix_mo
  SOFT_TOUCH mo_coef
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@ -196,6 +196,13 @@ END_DOC
  double precision,allocatable  :: scratch(:,:)
  integer                       :: i,j,k,i_DIIS,j_DIIS
  double precision :: rcond, ferr, berr
  integer, allocatable :: iwork(:)
  integer :: lwork
  if (dim_DIIS < 1) then
    return
  endif
  allocate(                               &
    B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
@ -239,77 +246,70 @@ END_DOC
  B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
  C_vector_DIIS(dim_DIIS+1) = -1.d0
-! Solve the linear system C = B.X
+  deallocate(scratch)
 ! Estimate condition number of B
  double precision :: anorm
  integer              :: info
  integer,allocatable  :: ipiv(:)
  allocate(          &
    ipiv(dim_DIIS+1) &
  )
  double precision, allocatable :: AF(:,:)
-  allocate (AF(dim_DIIS+1,dim_DIIS+1))
+  double precision, 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))
-  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
- if (rcond > 1.d-12) then
+! Solve the linear system C = B.X
  X_vector_DIIS = C_vector_DIIS
  call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), &
      ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info)
  deallocate(scratch,AF,iwork)
  if(info < 0) then
    stop 'bug in DIIS'
  endif
  ! Compute extrapolated Fock matrix
-      !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200)
+  !$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
-      !$OMP END PARALLEL DO
+    enddo
-
+  enddo
-  else
+  !$OMP END PARALLEL DO
    dim_DIIS = 0
  endif
 end
--- a/src/tools/molden.irp.f
+++ b/src/tools/molden.irp.f
@ -17,7 +17,7 @@ program molden
  write(i_unit_output,'(A)') '[Molden Format]'
-  write(i_unit_output,'(A)') '[Atoms] AU'
+  write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
  do i = 1, nucl_num
    write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))')                   &
        trim(element_name(int(nucl_charge(i)))),                     &
--- a/src/two_body_rdm/act_2_rdm.irp.f
+++ b/src/two_body_rdm/act_2_rdm.irp.f
@ -2,6 +2,8 @@
 BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
 implicit none
 BEGIN_DOC
 !                             12 12
 !                 1 2 1 2 == <ij|kl>
 ! act_2_rdm_ab_mo(i,j,k,l,istate) =  STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons 
 ! 
 ! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}>
--- a/src/utils/extrapolation.irp.f
+++ b/src/utils/extrapolation.irp.f
@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output)
    x(i,2) = pt2_rev(i)
  enddo
  do ifit=2,N_data
-    call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1))
+    call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1),1.d-10)
    ab = matmul(x_inv(1:2,1:ifit),y(1:ifit))
    output(ifit) = ab(1)
  enddo
--- a/src/utils/integration.irp.f
+++ b/src/utils/integration.irp.f
@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
  P_new(0,1) = 0.d0
  P_new(0,2) = 0.d0
  P_new(0,3) = 0.d0
  !DIR$ FORCEINLINE
  call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
  if (fact_k < thresh) then
--- a/src/utils/linear_algebra.irp.f
+++ b/src/utils/linear_algebra.irp.f
@ -47,14 +47,14 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
  implicit none
  BEGIN_DOC
  ! Compute A = U.D.Vt
-  !   
+  !
  ! LDx : leftmost dimension of x
  !
  ! Dimension of A is m x n
  ! A,U,Vt are complex*16
  ! D is double precision
  END_DOC
-  
+
  integer, intent(in)             :: LDA, LDU, LDVt, m, n
  complex*16, intent(in)          :: A(LDA,n)
  complex*16, intent(out)         :: U(LDU,m)
@ -63,12 +63,12 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
  complex*16,allocatable          :: work(:)
  double precision,allocatable    :: rwork(:)
  integer                         :: info, lwork, i, j, k, lrwork
-  
+
  complex*16,allocatable          :: A_tmp(:,:)
-  allocate (A_tmp(LDA,n)) 
+  allocate (A_tmp(LDA,n))
  A_tmp = A
  lrwork = 5*min(m,n)
-  
+
  ! Find optimal size for temp arrays
  allocate(work(1),rwork(lrwork))
  lwork = -1
@ -76,25 +76,25 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
      D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
  lwork = int(work(1))
  deallocate(work)
-  
+
  allocate(work(lwork))
  call zgesvd('A','A', m, n, A_tmp, LDA,                             &
      D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
  deallocate(work,rwork,A_tmp)
-  
+
  if (info /= 0) then
    print *,  info, ': SVD failed'
    stop
  endif
-      
+
 end
-  
+
-subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
+subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
  implicit none
  BEGIN_DOC
  ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
  !
-  ! overlap : overlap matrix 
+  ! overlap : overlap matrix
  !
  ! LDA : leftmost dimension of overlap array
  !
@ -108,10 +108,11 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
  ! m : Coefficients matrix is MxN, ( array is (LDC,N) )
  !
  END_DOC
-  
+
  integer, intent(in)            :: lda, ldc, n
  integer, intent(out)           :: m
  complex*16, intent(in)   :: overlap(lda,n)
  double precision, intent(in)   :: cutoff
  complex*16, intent(inout) :: C(ldc,n)
  complex*16, allocatable  :: U(:,:)
  complex*16, allocatable  :: Vt(:,:)
@ -119,19 +120,19 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
  complex*16, allocatable  :: S(:,:)
  !DIR$ ATTRIBUTES ALIGN : 64    :: U, Vt, D
  integer                        :: info, i, j
-  
+
  if (n < 2) then
    return
  endif
-  
+
  allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
-  
+
  call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
-  
+
  D(:) = dsqrt(D(:))
  m=n
  do i=1,n
-    if ( D(i) >= 1.d-6 ) then
+    if ( D(i) >= cutoff ) then
      D(i) = 1.d0/D(i)
    else
      m = i-1
@ -139,39 +140,39 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
      exit
    endif
  enddo
-  do i=m+1,n 
+  do i=m+1,n
    D(i) = 0.d0
-  enddo                                                                                       
+  enddo
-      
+
  do i=1,m
    if ( D(i) >= 1.d5 ) then
      print *,  'Warning: Basis set may have linear dependence problems'
    endif
  enddo
-  
+
  do j=1,n
    do i=1,n
      S(i,j) = U(i,j)*D(j)
    enddo
  enddo
-  
+
  do j=1,n
    do i=1,n
      U(i,j) = C(i,j)
    enddo
  enddo
-  
+
  call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
-  deallocate (U, Vt, D, S)                                                                    
+  deallocate (U, Vt, D, S)
-    
+
-end   
+end
-    
+
-  
+
 subroutine ortho_qr_complex(A,LDA,m,n)
  implicit none
  BEGIN_DOC
  ! Orthogonalization using Q.R factorization
-  !   
+  !
  ! A : matrix to orthogonalize
  !
  ! LDA : leftmost dimension of A
@ -183,7 +184,7 @@ subroutine ortho_qr_complex(A,LDA,m,n)
  END_DOC
  integer, intent(in)            :: m,n, LDA
  complex*16, intent(inout) :: A(LDA,n)
-  
+
  integer                        :: lwork, info
  integer, allocatable           :: jpvt(:)
  complex*16, allocatable  :: tau(:), work(:)
@ -215,7 +216,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
  END_DOC
  integer, intent(in)            :: m,n, LDA
  double precision, intent(inout) :: A(LDA,n)
-  
+
  integer                        :: info
  integer, allocatable           :: jpvt(:)
  double precision, allocatable  :: tau(:), work(:)
@ -228,13 +229,13 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
 !  call dorg2r(m, n, n, A, LDA, tau, WORK, INFO)
 !  deallocate(WORK,jpvt,tau)
 end
-  
+
-subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
+subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
  implicit none
  BEGIN_DOC
  ! Compute C_new=C_old.S^-1/2 orthogonalization.
  !
-  ! overlap : overlap matrix 
+  ! overlap : overlap matrix
  !
  ! LDA : leftmost dimension of overlap array
  !
@ -248,7 +249,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
  ! M : Coefficients matrix is MxN, ( array is (LDC,N) )
  !
  END_DOC
-  
+
  integer, intent(in)            :: LDA, ldc, n, m
  complex*16, intent(in)   :: overlap(lda,n)
  complex*16, intent(inout) :: C(ldc,n)
@ -256,8 +257,9 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
  complex*16, allocatable  :: Vt(:,:)
  double precision, allocatable  :: D(:)
  complex*16, allocatable  :: S(:,:)
  double precision, intent(in) :: cutoff
  integer                        :: info, i, j, k
-  
+
  if (n < 2) then
    return
  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)
  !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP SHARED(S,U,D,Vt,n,C,m) &
+  !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
  !$OMP PRIVATE(i,j,k)
  !$OMP DO
  do i=1,n
-    if ( D(i) < 1.d-6 ) then
+    if ( D(i) < cutoff) then
      print *,  'Removed Linear dependencies :', 1.d0/D(i)
      D(i) = 0.d0
    else
      D(i) = 1.d0/dsqrt(D(i))
@ -294,7 +297,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
      !$OMP END DO NOWAIT
    endif
  enddo
-  
+
  !$OMP BARRIER
  !$OMP DO
  do j=1,n
@ -303,11 +306,11 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
    enddo
  enddo
  !$OMP END DO
-  
+
  !$OMP END PARALLEL
  call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
-  
+
  deallocate(U,Vt,S,D)
 end
@ -340,15 +343,16 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC)
 end
-subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
+subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff)
  implicit none
  BEGIN_DOC
  ! Find C = A^-1
  END_DOC
  integer, intent(in)            :: m,n, LDA, LDC
  complex*16, intent(in)   :: A(LDA,n)
  double precision, intent(in)   :: cutoff
  complex*16, intent(out)  :: C(LDC,m)
-  
+
  double precision, allocatable  :: D(:), rwork(:)
  complex*16, allocatable  :: U(:,:), Vt(:,:), work(:), A_tmp(:,:)
  integer                        :: info, lwork
@ -373,15 +377,15 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
    print *,  info, ':: SVD failed'
    stop 1
  endif
-  
+
  do i=1,n
-    if (D(i)/D(1) > 1.d-10) then
+    if (D(i)/D(1) > cutoff) then
      D(i) = 1.d0/D(i)
    else
      D(i) = 0.d0
    endif
  enddo
-  
+
  C = (0.d0,0.d0)
  do i=1,m
    do j=1,n
@ -390,9 +394,9 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
      enddo
    enddo
  enddo
-  
+
  deallocate(U,D,Vt,work,A_tmp,rwork)
-                                                                                              
+
 end
 subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
@ -475,7 +479,7 @@ subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
 end
 subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n)
-  implicit none                                                                               
+  implicit none
  BEGIN_DOC
  ! Diagonalize matrix H(complex)
  !
@ -617,7 +621,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
  allocate (work(lwork),iwork(liwork),rwork(lrwork))
  call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
    rwork, lrwork, iwork, liwork, info )
-  deallocate(work,iwork,rwork)                                                                
+  deallocate(work,iwork,rwork)
  if (info < 0) then
@ -640,7 +644,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
 end
 subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
-  implicit none                                                                               
+  implicit none
  BEGIN_DOC
  ! Diagonalize matrix H (complex)
  !
@ -695,10 +699,10 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
      do j=1,n
        print *,  H(i,j)
      enddo
-     enddo 
+     enddo
     stop 1
  end if
-  
+
  eigvectors = (0.d0,0.d0)
  eigvalues = 0.d0
  do j = 1, n
@ -708,12 +712,12 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
    enddo
  enddo
  deallocate(A,eigenvalues)
-end 
+end
-    
+
 subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
 implicit none
 BEGIN_DOC
-! performs u1 += u0 * matrix 
+! performs u1 += u0 * matrix
 END_DOC
 integer, intent(in)             :: sze,lda
 complex*16, intent(in)    :: u0(sze)
@ -727,7 +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)
 end
-subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
+subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
  implicit none
  BEGIN_DOC
  ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
@ -750,6 +754,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
  integer, intent(in)            :: lda, ldc, n
  integer, intent(out)           :: m
  double precision, intent(in)   :: overlap(lda,n)
  double precision, intent(in)   :: cutoff
  double precision, intent(inout) :: C(ldc,n)
  double precision, allocatable  :: U(:,:)
  double precision, allocatable  :: Vt(:,:)
@ -769,7 +774,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
  D(:) = dsqrt(D(:))
  m=n
  do i=1,n
-    if ( D(i) >= 1.d-6 ) then
+    if ( D(i) >= cutoff ) then
      D(i) = 1.d0/D(i)
    else
      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)
  ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
  LWORK=max(n,int(WORK(1)))
-  
+
  deallocate(WORK)
  allocate(WORK(LWORK))
  call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
@ -874,7 +879,7 @@ subroutine ortho_qr_unblocked(A,LDA,m,n)
  deallocate(WORK,TAU)
 end
-subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
+subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
  implicit none
  BEGIN_DOC
  ! Compute C_new=C_old.S^-1/2 orthogonalization.
@ -896,6 +901,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
  integer, intent(in)            :: LDA, ldc, n, m
  double precision, intent(in)   :: overlap(lda,n)
  double precision, intent(in)   :: cutoff
  double precision, intent(inout) :: C(ldc,n)
  double precision, allocatable  :: U(:,:)
  double precision, allocatable  :: Vt(:,:)
@ -912,12 +918,13 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
  call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
  !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP SHARED(S,U,D,Vt,n,C,m) &
+  !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
  !$OMP PRIVATE(i,j,k)
  !$OMP DO
  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
    else
      D(i) = 1.d0/dsqrt(D(i))
@ -986,13 +993,14 @@ subroutine get_inverse(A,LDA,m,C,LDC)
  deallocate(ipiv,work)
 end
-subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
+subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC,cutoff)
  implicit none
  BEGIN_DOC
  ! Find C = A^-1
  END_DOC
  integer, intent(in)            :: m,n, LDA, LDC
  double precision, intent(in)   :: A(LDA,n)
  double precision, intent(in)   :: cutoff
  double precision, intent(out)  :: C(LDC,m)
  double precision, allocatable  :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:)
@ -1020,7 +1028,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
  endif
  do i=1,n
-    if (D(i)/D(1) > 1.d-10) then
+    if (D(i)/D(1) > cutoff) then
      D(i) = 1.d0/D(i)
    else
      D(i) = 0.d0
@ -1053,7 +1061,7 @@ subroutine find_rotation(A,LDA,B,m,C,n)
  double precision, allocatable  :: A_inv(:,:)
  allocate(A_inv(LDA,n))
-  call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA)
+  call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA,1.d-10)
  integer                        :: i,j,k
  call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n)
--- a/src/utils/need.irp.f
+++ b/src/utils/need.irp.f
@ -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
--- a/src/utils/prim_in_r.irp.f
+++ b/src/utils/prim_in_r.irp.f
@ -24,8 +24,9 @@ double precision function primitive_value_explicit(power_prim,center_prim,alpha,
 end
 double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim)
- double precision    :: r(3), center(3), alpha,pol(0:max_dim,3)
+ implicit none
 integer, intent(in) :: iorder(3), max_dim
 double precision    :: r(3), center(3), alpha,pol(0:max_dim,3)
 integer :: i,m
 double precision :: gauss(3), x
 gauss  = 0.d0
@ -33,7 +34,7 @@ double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim)
 do m = 1, 3
  x = r(m) - center(m)
  do i = 0, iorder(m)
-   gauss(m) += pol(i,m) * dexp(-alpha *x**2 ) * x**i 
+   gauss(m) += pol(i,m) * dexp(-alpha *x*x ) * x**i 
  enddo
 enddo
 give_pol_in_r = gauss(1) * gauss(2) * gauss(3)
--- a/src/utils/shank.irp.f
+++ b/src/utils/shank.irp.f
@ -0,0 +1,54 @@
 double precision function shank_general(array,n,nmax)
 implicit none                                                                                                                                                         
 integer, intent(in) :: n,nmax
 double precision, intent(in) :: array(0:nmax) ! array of the partial sums
 integer :: ntmp,i
 double precision :: sum(0:nmax),shank1(0:nmax)
 if(n.lt.3)then
  print*,'You asked to Shank a sum but the order is smaller than 3 ...'
  print*,'n = ',n
  print*,'stopping ....'
  stop
 endif
 ntmp = n
 sum = array
 i = 0
 do while(ntmp.ge.2)
  i += 1
 !  print*,'i = ',i
  call shank(sum,ntmp,nmax,shank1)
  ntmp = ntmp - 2
  sum = shank1
  shank_general = shank1(ntmp)
 enddo
 end
 subroutine shank(array,n,nmax,shank1)
 implicit none
 integer, intent(in) :: n,nmax
 double precision, intent(in)  :: array(0:nmax)
 double precision, intent(out) :: shank1(0:nmax)
 integer :: i,j
 double precision :: shank_function
 do i = 1, n-1
  shank1(i-1) = shank_function(array,i,nmax)
 enddo
 end
 double precision function shank_function(array,i,n)
 implicit none
 integer, intent(in) :: i,n
 double precision, intent(in) :: array(0:n)
 double precision :: b_n, b_n1
 b_n = array(i) - array(i-1)
 b_n1 = array(i+1) - array(i)
 if(dabs(b_n1-b_n).lt.1.d-12)then
  shank_function = array(i+1)
 else
  shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n)
 endif
 end
--- a/src/zmq/utils.irp.f
+++ b/src/zmq/utils.irp.f
@ -585,7 +585,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
    stop 'Wrong end of job'
  endif
-  do i=1200,1,-1
+  do i=360,1,-1
    rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
    rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
    if (trim(message(1:13)) == 'error waiting') then
		`@ -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`