diff --git a/src/AOs/tests/test_overlap.irp.f b/src/AOs/tests/test_overlap.irp.f new file mode 100644 index 00000000..6fe77e31 --- /dev/null +++ b/src/AOs/tests/test_overlap.irp.f @@ -0,0 +1,12 @@ +program test_normalization + implicit none + integer :: i,j + character*(64), parameter :: f = '(i3.3,a,i3.3,a3,F12.8)' + do j=1,ao_num + do i=1,ao_num + if (abs(ao_overlap(i,j)) > 1.d-6) then + print f, i,'_',j, ' : ', ao_overlap(i,j) + endif + enddo + enddo +end diff --git a/src/AOs/tests/test_overlap.ref b/src/AOs/tests/test_overlap.ref new file mode 100644 index 00000000..38f4f944 --- /dev/null +++ b/src/AOs/tests/test_overlap.ref @@ -0,0 +1,93656 @@ +data = { + 'AlCl.ezfio' : { + '001_001' : 1.00000000, +'002_001' : 0.25361631, +'003_001' : -0.01658550, +'004_001' : 0.03062837, +'014_001' : 0.00091083, +'015_001' : 0.00091083, +'016_001' : 0.00091083, +'022_001' : 0.00002864, +'023_001' : 0.00273221, +'029_001' : -0.00012456, +'032_001' : -0.01323418, +'033_001' : 0.00020143, +'001_002' : 0.25361631, +'002_002' : 1.00000000, +'003_002' : 0.19729420, +'004_002' : 0.24054536, +'014_002' : 0.06237339, +'015_002' : 0.06237339, +'016_002' : 0.06237339, +'022_002' : 0.00141428, +'023_002' : 0.02715932, +'026_002' : -0.00000383, +'029_002' : -0.00440080, +'032_002' : -0.11100484, +'033_002' : 0.00792382, +'034_002' : 0.00026505, +'035_002' : 0.00026505, +'001_003' : -0.01658550, +'002_003' : 0.19729420, +'003_003' : 1.00000000, +'004_003' : 0.85580952, +'014_003' : 0.65138459, +'015_003' : 0.65138459, +'016_003' : 0.65138459, +'020_003' : 0.00259484, +'021_003' : 0.01996173, +'022_003' : 0.10838653, +'023_003' : 0.22917711, +'026_003' : -0.01192860, +'029_003' : -0.13242753, +'032_003' : -0.42745337, +'033_003' : 0.18058780, +'034_003' : 0.07878016, +'035_003' : 0.07878016, +'001_004' : 0.03062837, +'002_004' : 0.24054536, +'003_004' : 0.85580952, +'004_004' : 1.00000000, +'014_004' : 0.70020011, +'015_004' : 0.70020011, +'016_004' : 0.70020011, +'020_004' : 0.00690130, +'021_004' : 0.04929069, +'022_004' : 0.19859693, +'023_004' : 0.35594217, +'026_004' : -0.01118625, +'029_004' : -0.11113987, +'032_004' : -0.37147182, +'033_004' : 0.21549276, +'034_004' : 0.17772379, +'035_004' : 0.17772379, +'005_005' : 1.00000000, +'008_005' : 0.26300978, +'011_005' : 0.06933813, +'024_005' : 0.00000162, +'027_005' : 0.00080902, +'030_005' : 0.01765692, +'036_005' : -0.00138485, +'006_006' : 1.00000000, +'009_006' : 0.26300978, +'012_006' : 0.06933813, +'025_006' : 0.00000162, +'028_006' : 0.00080902, +'031_006' : 0.01765692, +'037_006' : -0.00138485, +'007_007' : 1.00000000, +'010_007' : 0.26300978, +'013_007' : 0.06933813, +'021_007' : 0.00000635, +'022_007' : 0.00331872, +'023_007' : 0.02495466, +'026_007' : -0.00003201, +'029_007' : -0.00899785, +'032_007' : -0.06815439, +'033_007' : 0.01617546, +'034_007' : 0.00077570, +'035_007' : 0.00077570, +'005_008' : 0.26300978, +'008_008' : 1.00000000, +'011_008' : 0.62285807, +'024_008' : 0.00438185, +'027_008' : 0.05465873, +'030_008' : 0.20701963, +'036_008' : -0.04891901, +'006_009' : 0.26300978, +'009_009' : 1.00000000, +'012_009' : 0.62285807, +'025_009' : 0.00438185, +'028_009' : 0.05465873, +'031_009' : 0.20701963, +'037_009' : -0.04891901, +'007_010' : 0.26300978, +'010_010' : 1.00000000, +'013_010' : 0.62285807, +'020_010' : 0.00536496, +'021_010' : 0.04070083, +'022_010' : 0.19547415, +'023_010' : 0.32561903, +'026_010' : -0.02428115, +'029_010' : -0.22642486, +'032_010' : -0.43369134, +'033_010' : 0.29942241, +'034_010' : 0.13938796, +'035_010' : 0.13938796, +'005_011' : 0.06933813, +'008_011' : 0.62285807, +'011_011' : 1.00000000, +'024_011' : 0.01055047, +'027_011' : 0.10516212, +'030_011' : 0.35537890, +'036_011' : -0.03328091, +'006_012' : 0.06933813, +'009_012' : 0.62285807, +'012_012' : 1.00000000, +'025_012' : 0.01055047, +'028_012' : 0.10516212, +'031_012' : 0.35537890, +'037_012' : -0.03328091, +'007_013' : 0.06933813, +'010_013' : 0.62285807, +'013_013' : 1.00000000, +'020_013' : 0.01416014, +'021_013' : 0.09934844, +'022_013' : 0.36118163, +'023_013' : 0.55565848, +'026_013' : -0.01026123, +'029_013' : -0.08635828, +'032_013' : -0.16832759, +'033_013' : 0.32809947, +'034_013' : 0.33358749, +'035_013' : 0.33358749, +'001_014' : 0.00091083, +'002_014' : 0.06237339, +'003_014' : 0.65138459, +'004_014' : 0.70020011, +'014_014' : 1.00000000, +'015_014' : 0.33333333, +'016_014' : 0.33333333, +'020_014' : 0.01395719, +'021_014' : 0.09914272, +'022_014' : 0.35808284, +'023_014' : 0.48939243, +'026_014' : -0.04180864, +'029_014' : -0.30186330, +'032_014' : -0.45735688, +'033_014' : 0.40775872, +'034_014' : 0.27825956, +'035_014' : 0.27825956, +'001_015' : 0.00091083, +'002_015' : 0.06237339, +'003_015' : 0.65138459, +'004_015' : 0.70020011, +'014_015' : 0.33333333, +'015_015' : 1.00000000, +'016_015' : 0.33333333, +'020_015' : 0.00001597, +'021_015' : 0.00101195, +'022_015' : 0.02824758, +'023_015' : 0.11360210, +'026_015' : -0.00076416, +'029_015' : -0.03325257, +'032_015' : -0.25316431, +'033_015' : 0.04290939, +'034_015' : 0.05095307, +'035_015' : 0.01698436, +'001_016' : 0.00091083, +'002_016' : 0.06237339, +'003_016' : 0.65138459, +'004_016' : 0.70020011, +'014_016' : 0.33333333, +'015_016' : 0.33333333, +'016_016' : 1.00000000, +'020_016' : 0.00001597, +'021_016' : 0.00101195, +'022_016' : 0.02824758, +'023_016' : 0.11360210, +'026_016' : -0.00076416, +'029_016' : -0.03325257, +'032_016' : -0.25316431, +'033_016' : 0.04290939, +'034_016' : 0.01698436, +'035_016' : 0.05095307, +'017_017' : 0.33333333, +'024_017' : 0.01040562, +'027_017' : 0.09735761, +'030_017' : 0.21699798, +'036_017' : -0.06531733, +'018_018' : 0.33333333, +'025_018' : 0.01040562, +'028_018' : 0.09735761, +'031_018' : 0.21699798, +'037_018' : -0.06531733, +'019_019' : 0.33333333, +'038_019' : 0.01698436, +'003_020' : 0.00259484, +'004_020' : 0.00690130, +'010_020' : 0.00536496, +'013_020' : 0.01416014, +'014_020' : 0.01395719, +'015_020' : 0.00001597, +'016_020' : 0.00001597, +'020_020' : 1.00000000, +'021_020' : 0.27630611, +'022_020' : -0.04837450, +'023_020' : 0.04631232, +'033_020' : 0.00259222, +'034_020' : 0.00259222, +'035_020' : 0.00259222, +'003_021' : 0.01996173, +'004_021' : 0.04929069, +'007_021' : 0.00000635, +'010_021' : 0.04070083, +'013_021' : 0.09934844, +'014_021' : 0.09914272, +'015_021' : 0.00101195, +'016_021' : 0.00101195, +'020_021' : 0.27630611, +'021_021' : 1.00000000, +'022_021' : 0.17857054, +'023_021' : 0.30758024, +'033_021' : 0.11047959, +'034_021' : 0.11047959, +'035_021' : 0.11047959, +'001_022' : 0.00002864, +'002_022' : 0.00141428, +'003_022' : 0.10838653, +'004_022' : 0.19859693, +'007_022' : 0.00331872, +'010_022' : 0.19547415, +'013_022' : 0.36118163, +'014_022' : 0.35808284, +'015_022' : 0.02824758, +'016_022' : 0.02824758, +'020_022' : -0.04837450, +'021_022' : 0.17857054, +'022_022' : 1.00000000, +'023_022' : 0.84578581, +'033_022' : 0.68121071, +'034_022' : 0.68121071, +'035_022' : 0.68121071, +'001_023' : 0.00273221, +'002_023' : 0.02715932, +'003_023' : 0.22917711, +'004_023' : 0.35594217, +'007_023' : 0.02495466, +'010_023' : 0.32561903, +'013_023' : 0.55565848, +'014_023' : 0.48939243, +'015_023' : 0.11360210, +'016_023' : 0.11360210, +'020_023' : 0.04631232, +'021_023' : 0.30758024, +'022_023' : 0.84578581, +'023_023' : 1.00000000, +'033_023' : 0.69505095, +'034_023' : 0.69505095, +'035_023' : 0.69505095, +'005_024' : 0.00000162, +'008_024' : 0.00438185, +'011_024' : 0.01055047, +'017_024' : 0.01040562, +'024_024' : 1.00000000, +'027_024' : 0.34025670, +'030_024' : 0.08954975, +'006_025' : 0.00000162, +'009_025' : 0.00438185, +'012_025' : 0.01055047, +'018_025' : 0.01040562, +'025_025' : 1.00000000, +'028_025' : 0.34025670, +'031_025' : 0.08954975, +'002_026' : -0.00000383, +'003_026' : -0.01192860, +'004_026' : -0.01118625, +'007_026' : -0.00003201, +'010_026' : -0.02428115, +'013_026' : -0.01026123, +'014_026' : -0.04180864, +'015_026' : -0.00076416, +'016_026' : -0.00076416, +'026_026' : 1.00000000, +'029_026' : 0.34025670, +'032_026' : 0.08954975, +'005_027' : 0.00080902, +'008_027' : 0.05465873, +'011_027' : 0.10516212, +'017_027' : 0.09735761, +'024_027' : 0.34025670, +'027_027' : 1.00000000, +'030_027' : 0.61936990, +'006_028' : 0.00080902, +'009_028' : 0.05465873, +'012_028' : 0.10516212, +'018_028' : 0.09735761, +'025_028' : 0.34025670, +'028_028' : 1.00000000, +'031_028' : 0.61936990, +'001_029' : -0.00012456, +'002_029' : -0.00440080, +'003_029' : -0.13242753, +'004_029' : -0.11113987, +'007_029' : -0.00899785, +'010_029' : -0.22642486, +'013_029' : -0.08635828, +'014_029' : -0.30186330, +'015_029' : -0.03325257, +'016_029' : -0.03325257, +'026_029' : 0.34025670, +'029_029' : 1.00000000, +'032_029' : 0.61936990, +'005_030' : 0.01765692, +'008_030' : 0.20701963, +'011_030' : 0.35537890, +'017_030' : 0.21699798, +'024_030' : 0.08954975, +'027_030' : 0.61936990, +'030_030' : 1.00000000, +'006_031' : 0.01765692, +'009_031' : 0.20701963, +'012_031' : 0.35537890, +'018_031' : 0.21699798, +'025_031' : 0.08954975, +'028_031' : 0.61936990, +'031_031' : 1.00000000, +'001_032' : -0.01323418, +'002_032' : -0.11100484, +'003_032' : -0.42745337, +'004_032' : -0.37147182, +'007_032' : -0.06815439, +'010_032' : -0.43369134, +'013_032' : -0.16832759, +'014_032' : -0.45735688, +'015_032' : -0.25316431, +'016_032' : -0.25316431, +'026_032' : 0.08954975, +'029_032' : 0.61936990, +'032_032' : 1.00000000, +'001_033' : 0.00020143, +'002_033' : 0.00792382, +'003_033' : 0.18058780, +'004_033' : 0.21549276, +'007_033' : 0.01617546, +'010_033' : 0.29942241, +'013_033' : 0.32809947, +'014_033' : 0.40775872, +'015_033' : 0.04290939, +'016_033' : 0.04290939, +'020_033' : 0.00259222, +'021_033' : 0.11047959, +'022_033' : 0.68121071, +'023_033' : 0.69505095, +'033_033' : 1.00000000, +'034_033' : 0.33333333, +'035_033' : 0.33333333, +'002_034' : 0.00026505, +'003_034' : 0.07878016, +'004_034' : 0.17772379, +'007_034' : 0.00077570, +'010_034' : 0.13938796, +'013_034' : 0.33358749, +'014_034' : 0.27825956, +'015_034' : 0.05095307, +'016_034' : 0.01698436, +'020_034' : 0.00259222, +'021_034' : 0.11047959, +'022_034' : 0.68121071, +'023_034' : 0.69505095, +'033_034' : 0.33333333, +'034_034' : 1.00000000, +'035_034' : 0.33333333, +'002_035' : 0.00026505, +'003_035' : 0.07878016, +'004_035' : 0.17772379, +'007_035' : 0.00077570, +'010_035' : 0.13938796, +'013_035' : 0.33358749, +'014_035' : 0.27825956, +'015_035' : 0.01698436, +'016_035' : 0.05095307, +'020_035' : 0.00259222, +'021_035' : 0.11047959, +'022_035' : 0.68121071, +'023_035' : 0.69505095, +'033_035' : 0.33333333, +'034_035' : 0.33333333, +'035_035' : 1.00000000, +'005_036' : -0.00138485, +'008_036' : -0.04891901, +'011_036' : -0.03328091, +'017_036' : -0.06531733, +'036_036' : 0.33333333, +'006_037' : -0.00138485, +'009_037' : -0.04891901, +'012_037' : -0.03328091, +'018_037' : -0.06531733, +'037_037' : 0.33333333, +'019_038' : 0.01698436, +'038_038' : 0.33333333, + }, + 'Al.ezfio' : { + '001_001' : 1.00000000, +'002_001' : 0.25361631, +'003_001' : -0.01658550, +'004_001' : 0.03062837, +'014_001' : 0.00091083, +'015_001' : 0.00091083, +'016_001' : 0.00091083, +'001_002' : 0.25361631, +'002_002' : 1.00000000, +'003_002' : 0.19729420, +'004_002' : 0.24054536, +'014_002' : 0.06237339, +'015_002' : 0.06237339, +'016_002' : 0.06237339, +'001_003' : -0.01658550, +'002_003' : 0.19729420, +'003_003' : 1.00000000, +'004_003' : 0.85580952, +'014_003' : 0.65138459, +'015_003' : 0.65138459, +'016_003' : 0.65138459, +'001_004' : 0.03062837, +'002_004' : 0.24054536, +'003_004' : 0.85580952, +'004_004' : 1.00000000, +'014_004' : 0.70020011, +'015_004' : 0.70020011, +'016_004' : 0.70020011, +'005_005' : 1.00000000, +'008_005' : 0.26300978, +'011_005' : 0.06933813, +'006_006' : 1.00000000, +'009_006' : 0.26300978, +'012_006' : 0.06933813, +'007_007' : 1.00000000, +'010_007' : 0.26300978, +'013_007' : 0.06933813, +'005_008' : 0.26300978, +'008_008' : 1.00000000, +'011_008' : 0.62285807, +'006_009' : 0.26300978, +'009_009' : 1.00000000, +'012_009' : 0.62285807, +'007_010' : 0.26300978, +'010_010' : 1.00000000, +'013_010' : 0.62285807, +'005_011' : 0.06933813, +'008_011' : 0.62285807, +'011_011' : 1.00000000, +'006_012' : 0.06933813, +'009_012' : 0.62285807, +'012_012' : 1.00000000, +'007_013' : 0.06933813, +'010_013' : 0.62285807, +'013_013' : 1.00000000, +'001_014' : 0.00091083, +'002_014' : 0.06237339, +'003_014' : 0.65138459, +'004_014' : 0.70020011, +'014_014' : 1.00000000, +'015_014' : 0.33333333, +'016_014' : 0.33333333, +'001_015' : 0.00091083, +'002_015' : 0.06237339, +'003_015' : 0.65138459, +'004_015' : 0.70020011, +'014_015' : 0.33333333, +'015_015' : 1.00000000, +'016_015' : 0.33333333, +'001_016' : 0.00091083, +'002_016' : 0.06237339, +'003_016' : 0.65138459, +'004_016' : 0.70020011, +'014_016' : 0.33333333, +'015_016' : 0.33333333, +'016_016' : 1.00000000, +'017_017' : 0.33333333, +'018_018' : 0.33333333, +'019_019' : 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