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

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
 
 

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

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
 #################

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
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+
-  4       1.873529  0.07588620
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+  9       0.034079  0.28114010
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 S  1
-  1       0.040680  1.00000000
+  1       0.910504  1.00000000
 S  1
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+  1       0.538624  1.00000000
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 P  1
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 P  1
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+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
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-  1      50.364926   -0.00144900
+  1      38.909972  0.00094450
-  2      24.480199   -0.00059000
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-  4       5.783470   -0.01085600
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-  7       0.664123    0.34725400
+  7       0.850243  0.55290080
-  8       0.322801    0.08065200
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-  9       0.156900    0.00120800
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- 10       0.076262    0.00040900
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- 12       0.018017    0.00007200
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-  1      50.364926    0.00021200
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-  3      11.898760    0.01958200
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-  1       0.073591    1.00000000
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-
+ 10       0.034291  0.22477940
-MAGNESIUM
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+  1       1.383790  1.00000000
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-ALUMINUM
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-P   12
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-  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
@@ -1522,6 +1296,20 @@ F  1
   1       0.650562  1.00000000
 F  1
   1       2.317543  1.00000000
+S  1
+  1       1.099912  1.00000000
+S  1
+  1       4.266474  1.00000000
+P  1
+  1       1.398024  1.00000000
+P  1
+  1       6.294441  1.00000000
+D  1
+  1       1.406397  1.00000000
+D  1
+  1       3.410393  1.00000000
+F  1
+  1       6.722827  1.00000000
 
 COPPER
 S  13
@@ -1648,6 +1436,20 @@ F  1
   1       0.771675  1.00000000
 F  1
   1       2.739578  1.00000000
+S  1
+  1       1.218913  1.00000000
+S  1
+  1       4.750059  1.00000000
+P  1
+  1       1.551117  1.00000000
+P  1
+  1       6.973554  1.00000000
+D  1
+  1       1.873424  1.00000000
+D  1
+  1       4.248371  1.00000000
+F  1
+  1       6.750816  1.00000000
 
 ZINC
 S  13
@@ -1774,4 +1576,19 @@ F  1
   1       0.893402  1.00000000
 F  1
   1       3.171936  1.00000000
+S  1
+  1       1.375940  1.00000000
+S  1
+  1       5.098898  1.00000000
+P  1
+  1       1.706665  1.00000000
+P  1
+  1       7.892989  1.00000000
+D  1
+  1       2.029918  1.00000000
+D  1
+  1       4.655140  1.00000000
+F  1
+  1       8.867564  1.00000000
 
+$END

data/pseudo/ccecp

@@ -0,0 +1,433 @@
+H GEN 0 1
+3
+1.00000000000000    1 21.24359508259891
+21.24359508259891   3 21.24359508259891
+-10.85192405303825  2 21.77696655044365
+1
+0.00000000000000    2 1.000000000000000
+
+He GEN 0 1
+3
+2.000000  1 32.000000
+64.00000  3 32.000000
+-27.70084 2 33.713355
+1
+0.000000  2 1.0000000
+
+Li GEN 2 1
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+1.000              1  15.0000000000000
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+-1.24272969818004  2  1.80605426846072
+1
+6.75286789026804   2  1.33024777689591
+
+Be GEN 2 1
+4
+2                   1 17.94900205362972
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+-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
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+ 4.00000  1 14.43502
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+-25.81955 2 7.38188
+1
+52.13345  2 7.76079
+
+N GEN 2 1
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+  3.25000    1  12.91881
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+  16.14945   3  8.05477
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+O GEN 2 1
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+ -47.87600 2  13.71419
+1
+  85.86406 2  13.65512
+
+F GEN 2 1
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+7.0                 1 12.08758490486192
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+-53.02751706539332  2 12.31234562699041
+1
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+Ne GEN 2 1
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+1
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+
+Na GEN 10 2
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+  1.000000  1 4.311678
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+ -2.083137  2 1.549498
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+  6.234064  2 5.377666
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+  3.232724  2 1.379949
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+
+Mg GEN 10 2
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+  2.000000 1 6.048538
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+2
+  6.428631 2 5.936017
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+  3.315069 2 1.583969
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+Al GEN 10 2
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+2
+   7.786227 2 3.125175
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+
+Si GEN 10 2
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+
+P GEN 10 2
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+2
+  15.259383 2 12.091334
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+2
+   7.747190 2  4.310884
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+
+S GEN 10 2
+3
+   6.000000 1  6.151144
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+2
+  15.925748 2 16.117687
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+2
+   8.062221 2  6.228956
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+
+Cl GEN 10 2
+3
+   7.000000 1  7.944352
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+2
+  15.839234 2 17.908432
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+2
+   8.321946 2  7.931763
+  24.044745 2  3.610412
+
+Ar GEN 10 2
+3
+   8.000000 1  8.317181
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+ -24.100393 2  6.503132
+2
+  18.910152 2 27.068139
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+2
+   8.015534 2 11.135735
+  28.220208 2  4.126631
+
+K GEN 10 2
+4
+ 9.000              1 7.27386331637373
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+2
+ 11.86687269408012  2 11.4425076498453
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+2
+ 11.53420167311457  2 9.63121897030662
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+
+Ca GEN 10 2
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+ 10.000             1 7.041331745291820
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+-92.87298019372959  2 13.76936244330539
+-5.753568238854550  2 4.717259669813990
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+2
+ 99.20411436357747  2 13.06654848325639
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+
+Sc GEN 10 2
+4
+   11.00000000 1 16.02394388
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+  -83.68149599 2 11.93985121
+    0.43282764 2  3.69440111
+2
+  153.96530175 2 11.49466541
+   14.93675657 2  5.01031394
+2
+   97.21725690 2 11.45126730
+   10.81704018 2  4.76798446
+
+Ti GEN 10 2
+4
+  12.00000000 1 18.41366202
+ 220.96394426 3 15.92292414
+ -94.29025824 2 13.65000623
+   0.09791142 2  5.09555210
+2
+ 173.94657235 2 12.70580613
+  18.83768333 2  6.11178551
+2
+ 111.45672882 2 12.64091929
+  11.17702682 2  5.35437415
+
+V GEN 10 2
+4
+   13.00000000 1 20.32168914
+  264.18195885 3 19.59698040
+ -115.29293208 2 17.33147348
+   -0.66288726 2  5.12320657
+2
+  195.56713891 2 15.12502150
+   22.88642834 2  6.29898914
+2
+  126.42119500 2 15.93855113
+   16.03597127 2  5.74006266
+
+Cr GEN 10 2
+4
+   14.00000000 1 18.28091074
+  255.93275041 3 17.09800655
+ -132.01826317 2 16.72267276
+   -0.77388761 2  5.02865105
+2
+  219.48146209 2 16.90078760
+   28.07933176 2  7.33662150
+2
+  139.98396871 2 17.31974516
+   19.54835786 2  6.92409757
+
+Mn GEN 10 2
+4
+   15.00000000 1 21.91937433
+  328.79061500 3 21.35527127
+ -162.05172805 2 21.27162653
+   -1.82694272 2  7.93913962
+2
+  244.66870492 2 18.92044965
+   33.54162717 2  8.32764757
+2
+  162.35033685 2 20.17347020
+   24.17956695 2  7.80047874
+
+Fe GEN 10 2
+4
+   16.00000000 1 23.22091713
+  371.53467417 3 23.54714679
+ -181.22603445 2 23.47256344
+   -2.37305236 2  9.85238815
+2
+  277.50032547 2 22.21062697
+   46.20495585 2  9.51515800
+2
+  194.99875056 2 24.57000871
+   31.67945132 2  8.86648776
+
+Co GEN 10 2
+4
+   17.00000000 1 25.00124115
+  425.02109971 3 22.83490096
+ -195.48211282 2 23.47468155
+   -2.81572866 2 10.33794825
+2
+  271.77708486 2 23.41427030
+   54.26461121 2 10.76931694
+2
+  201.53430745 2 25.47446316
+   38.99231927 2 10.68404901
+
+Ni GEN 10 2
+4
+  18.000                 1 2.82630001015327e+01
+  508.7340018275886      3 2.69360254587070e+01
+ -2.20099999296390e+02   2 2.70860075292970e+01
+ -2.13493270999809e+00   2 1.22130001295874e+01
+2
+  3.21240002430625e+02   2 2.64320193944270e+01
+  6.03470084610628e+01   2 1.17489696842121e+01
+2
+  2.36539998999428e+02   2 2.94929998193907e+01
+  4.43969887908906e+01   2 1.15569831458722e+01
+
+Cu GEN 10 2
+4
+  19.00000000 1 31.53811263
+ 599.22413997 3 31.06925531
+-244.68915484 2 30.59035868
+  -1.29349525 2 14.05141063
+2
+ 370.71371824 2 29.35562242
+  66.27560813 2 12.77235919
+2
+ 271.66281028 2 33.51694543
+  49.76265057 2 12.52471484
+
+Zn GEN 10 2
+4
+   20.00000000 1 35.80797616
+  716.15952323 3 34.53646083
+ -204.68393323 2 28.62830178
+    0.76026614 2  7.96239682
+2
+  431.70804302 2 35.02141356
+   95.87640437 2 14.63498691
+2
+  313.57770563 2 42.22979234
+   74.01270048 2 14.57429304
+
+Ga GEN 28 3
+4
+ 3.0                1 17.00473938158134
+ 51.01421814474402  3 14.99961796477555
+-39.00062591247301  2 11.99279249750992
+ 35.44659356093000  2 14.99282276192415
+2
+ 21.78930966695012  2 1.85781132082231
+-2.86685089713932   2 0.91950586478827
+2
+ 18.63985979160424  2 1.92030166263971
+-1.63369679761927   2 1.00895888918239
+2
+ 2.03523714898590   2 0.62750876923831
+-0.08532375682035   2 0.32619029984635
+
+Ge GEN 28 3
+4
+4.0               1 1.478962662442
+5.9158506497680   3 3.188905647765
+-12.033712959815  2 1.927438978253
+1.283543489065    2 1.545539235916
+2
+43.265429324814   2 2.894473589836
+-1.909339873965   2 1.550339816290
+2
+35.263014141211   2 2.986528872039
+0.963439928853    2 1.283381203893
+2
+2.339019442484    2 1.043001142249
+0.541380654081    2 0.554562729807
+
+As GEN 28 3
+4
+5.0                 1 1.28593131534589
+6.429656576729450   3 9.93487432688877
+-15.01243900647766  2 1.89568153750512
+2.89881363078702    2 1.72825641453405
+2
+75.65519437230579   2 3.47938697518409
+-3.31145348709338   2 1.63747973017064
+2
+67.96186740640852   2 3.22936389274538
+-3.09455795155570   2 1.66636575135787
+2
+24.30473448724631   2 2.06816256325470
+0.93945624468575    2 1.54699940726544
+
+Se GEN 28 3
+4
+6.0                 1 2.97705189898323
+17.862311393899380  3 7.01667360591764
+-20.00913150638712  2 3.96066255032528
+10.00573531473560   2 5.02826321004214
+2
+71.37928031464314   2 4.17536331935161
+0.42619859321245    2 2.14491059745542
+2
+50.94828961394475   2 4.28772186507645
+5.54288117697892    2 2.09538253707367
+2
+6.20469719059516    2 1.39403720595047
+0.53395702862692    2 1.69659923150419
+
+Br GEN 28 3
+4
+7.00000000000000  1 3.665770450000000
+25.6603931500000  3 5.293022720000000
+13.0402619252684  2 3.176376149835153
+-21.908838668870  2 2.897543523376016
+2
+85.8843473075379  2 4.971806723636273
+4.62125463404037  2 2.042687217782981
+2
+55.3617154916148  2 4.711839367430644
+11.0314096124871  2 2.384292508891309
+2
+26.4104098578207  2 3.412863477885576
+5.46873883641966  2 1.530284946887900
+
+Kr GEN 28 3
+4
+8.0                 1 10.79423805030976
+86.353904402478080  3 13.32338941541937
+-11.11453291523170  2 9.292050205053670
+10.22951903851239   2 20.14895793077237
+2
+92.88955174083402   2 5.49072858263344
+12.92947788650997   2 3.86301190150576
+2
+43.09952401633328   2 4.03857692489950
+9.50975957670500    2 3.30678898758958
+2
+17.80494496367218   2 4.21348003421066
+4.58911494794530    2 1.54989721316990
+

data/pseudo/ncsu

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

ocaml/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
       )^")" )

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 )
 
   ;;

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

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 |> 

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

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)
      ^" )"

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)

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 *)

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 =

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 ;

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

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

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

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

src/ao_basis/EZFIO.cfg

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

src/ao_basis/aos.irp.f

@@ -20,25 +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

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), &

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) ]

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

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

src/ao_one_e_ints/screening.irp.f

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

src/ao_two_e_erf_ints/map_integrals_erf.irp.f

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

src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f

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

src/ao_two_e_ints/map_integrals.irp.f

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

src/ao_two_e_ints/screening.irp.f

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

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -18,89 +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

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
+

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]

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

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

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

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

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

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 
+

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

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/

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

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

src/hartree_fock/10.hf.bats

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

src/hartree_fock/fock_matrix_hf.irp.f

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

src/kohn_sham/fock_matrix_ks.irp.f

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

src/kohn_sham_rs/fock_matrix_rs_ks.irp.f

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

src/mo_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)

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

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

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
+

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

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
 
 

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

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'

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

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

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)))),                     &

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}>

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

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

src/utils/linear_algebra.irp.f

@@ -89,7 +89,7 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
 
 end
 
-subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
+subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
   implicit none
   BEGIN_DOC
   ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
@@ -112,6 +112,7 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m)
   integer, intent(in)            :: lda, ldc, n
   integer, intent(out)           :: m
   complex*16, intent(in)   :: overlap(lda,n)
+  double precision, intent(in)   :: cutoff
   complex*16, intent(inout) :: C(ldc,n)
   complex*16, allocatable  :: U(:,:)
   complex*16, allocatable  :: Vt(:,:)
@@ -131,7 +132,7 @@ subroutine ortho_canonical_complex(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
@@ -229,7 +230,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
 !  deallocate(WORK,jpvt,tau)
 end
 
-subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m)
+subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
   implicit none
   BEGIN_DOC
   ! Compute C_new=C_old.S^-1/2 orthogonalization.
@@ -256,6 +257,7 @@ 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
@@ -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))
@@ -340,13 +343,14 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC)
 end
 
 
-subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
+subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff)
   implicit none
   BEGIN_DOC
   ! Find C = A^-1
   END_DOC
   integer, intent(in)            :: m,n, LDA, LDC
   complex*16, intent(in)   :: A(LDA,n)
+  double precision, intent(in)   :: cutoff
   complex*16, intent(out)  :: C(LDC,m)
 
   double precision, allocatable  :: D(:), rwork(:)
@@ -375,7 +379,7 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC)
   endif
 
   do i=1,n
-    if (D(i)/D(1) > 1.d-10) then
+    if (D(i)/D(1) > cutoff) then
       D(i) = 1.d0/D(i)
     else
       D(i) = 0.d0
@@ -727,7 +731,7 @@ subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
  call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy)
 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
@@ -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)

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

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)

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
+
+

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