From 1ae8c6fb25f031744c317b4901565cb8a2c94c8f Mon Sep 17 00:00:00 2001 From: Marvin Friede <51965259+marvinfriede@users.noreply.github.com> Date: Fri, 22 Dec 2023 09:14:26 +0100 Subject: [PATCH] Actinide Update (#229) * Add "refcn" for "ngw" calculation * Update reference values * Ignore standard output files --- .gitignore | 4 + src/dftd4/reference.inc | 200 +++++++++++++++++++-------------------- test/unit/test_dftd4.f90 | 9 +- 3 files changed, 111 insertions(+), 102 deletions(-) diff --git a/.gitignore b/.gitignore index 44fe03e4c..4e6c2c374 100644 --- a/.gitignore +++ b/.gitignore @@ -38,3 +38,7 @@ # Python files __pycache__ .idea/ + +# Project-specific files +.EDISP +dftd4.txt diff --git a/src/dftd4/reference.inc b/src/dftd4/reference.inc index 3e4e17199..e77274683 100644 --- a/src/dftd4/reference.inc +++ b/src/dftd4/reference.inc @@ -6216,7 +6216,7 @@ data hcount (1, 87) / 0.00000000000000_wp / data ascale (1, 87) / 1.00000000000000_wp / data refcovcn(1, 87) / 0.00000000000000_wp / - data refcn (1, 87) / 0.00000000000000_wp / ! N/A + data refcn (1, 87) / 0.00000000000000_wp / data refsys (1, 87) / 1 / data alphaiw (:, 1, 87) / & & 432.7147900_wp, 233.5579300_wp, 107.0182700_wp, 44.0853000_wp, & @@ -6239,7 +6239,7 @@ data hcount (2, 87) / 1.00000000000000_wp / data ascale (2, 87) / 1.00000000000000_wp / data refcovcn(2, 87) / 0.76514673233032_wp / - data refcn (2, 87) / 0.00000000000000_wp / ! N/A + data refcn (2, 87) / 0.97049617767334_wp / data refsys (2, 87) / 1 / data alphaiw (:, 2, 87) / & & 71.7862700_wp, 65.5632800_wp, 54.1920400_wp, 37.3256900_wp, & @@ -6263,7 +6263,7 @@ data hcount (1, 88) / 0.00000000000000_wp / data ascale (1, 88) / 1.00000000000000_wp / data refcovcn(1, 88) / 0.00000000000000_wp / - data refcn (1, 88) / 0.00000000000000_wp / ! N/A + data refcn (1, 88) / 0.00000000000000_wp / data refsys (1, 88) / 1 / data alphaiw (:, 1, 88) / & & 264.1946900_wp, 208.7128200_wp, 131.0867200_wp, 58.5103700_wp, & @@ -6286,7 +6286,7 @@ data hcount (2, 88) / 1.00000000000000_wp / data ascale (2, 88) / 1.00000000000000_wp / data refcovcn(2, 88) / 0.77520757913589_wp / - data refcn (2, 88) / 0.00000000000000_wp / ! N/A + data refcn (2, 88) / 0.96613162755966_wp / data refsys (2, 88) / 1 / data alphaiw (:, 2, 88) / & & 265.1396600_wp, 169.9509800_wp, 98.1252400_wp, 49.9054300_wp, & @@ -6309,7 +6309,7 @@ data hcount (3, 88) / 2.00000000000000_wp / data ascale (3, 88) / 1.00000000000000_wp / data refcovcn(3, 88) / 1.54451191425323_wp / - data refcn (3, 88) / 0.00000000000000_wp / ! N/A + data refcn (3, 88) / 1.92506694793701_wp / data refsys (3, 88) / 1 / data alphaiw (:, 3, 88) / & & 71.5606700_wp, 67.8481200_wp, 59.6614200_wp, 43.5416700_wp, & @@ -6333,7 +6333,7 @@ data hcount (1, 89) / 0.00000000000000_wp / data ascale (1, 89) / 1.00000000000000_wp / data refcovcn(1, 89) / 0.00000000000000_wp / - data refcn (1, 89) / 0.00000000000000_wp / ! N/A + data refcn (1, 89) / 0.00000000000000_wp / data refsys (1, 89) / 1 / data alphaiw (:, 1, 89) / & & 204.4018400_wp, 167.2135700_wp, 116.6976800_wp, 58.9801600_wp, & @@ -6356,7 +6356,7 @@ data hcount (2, 89) / 1.00000000000000_wp / data ascale (2, 89) / 1.00000000000000_wp / data refcovcn(2, 89) / 0.81221771240234_wp / - data refcn (2, 89) / 0.00000000000000_wp / ! N/A + data refcn (2, 89) / 0.98022586107254_wp / data refsys (2, 89) / 1 / data alphaiw (:, 2, 89) / & & 183.4136300_wp, 151.7816800_wp, 106.8128600_wp, 57.3476600_wp, & @@ -6379,7 +6379,7 @@ data hcount (3, 89) / 2.00000000000000_wp / data ascale (3, 89) / 1.00000000000000_wp / data refcovcn(3, 89) / 1.61096704006195_wp / - data refcn (3, 89) / 0.00000000000000_wp / ! N/A + data refcn (3, 89) / 1.94446778297424_wp / data refsys (3, 89) / 1 / data alphaiw (:, 3, 89) / & & 161.4079900_wp, 115.7143200_wp, 81.7711600_wp, 50.0677900_wp, & @@ -6402,7 +6402,7 @@ data hcount (4, 89) / 3.00000000000000_wp / data ascale (4, 89) / 1.00000000000000_wp / data refcovcn(4, 89) / 2.40822887420654_wp / - data refcn (4, 89) / 0.00000000000000_wp / ! N/A + data refcn (4, 89) / 2.90698194503784_wp / data refsys (4, 89) / 1 / data alphaiw (:, 4, 89) / & & 67.3757700_wp, 65.1171500_wp, 59.4934200_wp, 45.8749400_wp, & @@ -6425,7 +6425,7 @@ data hcount (5, 89) / 4.00000000000000_wp / data ascale (5, 89) / 1.00000000000000_wp / data refcovcn(5, 89) / 3.16141414642334_wp / - data refcn (5, 89) / 0.00000000000000_wp / ! N/A + data refcn (5, 89) / 3.81743621826172_wp / data refsys (5, 89) / 1 / data alphaiw (:, 5, 89) / & & 164.9995400_wp, 91.9493300_wp, 68.8420500_wp, 49.6464500_wp, & @@ -6448,7 +6448,7 @@ data hcount (6, 89) / 5.00000000000000_wp / data ascale (6, 89) / 1.00000000000000_wp / data refcovcn(6, 89) / 3.86818122863770_wp / - data refcn (6, 89) / 0.00000000000000_wp / ! N/A + data refcn (6, 89) / 4.67233896255493_wp / data refsys (6, 89) / 1 / data alphaiw (:, 6, 89) / & & 171.2481300_wp, 134.6702700_wp, 94.9592200_wp, 58.8184700_wp, & @@ -6471,7 +6471,7 @@ data hcount (7, 89) / 6.00000000000000_wp / data ascale (7, 89) / 1.00000000000000_wp / data refcovcn(7, 89) / 4.60221958160400_wp / - data refcn (7, 89) / 0.00000000000000_wp / ! N/A + data refcn (7, 89) / 5.55994558334351_wp / data refsys (7, 89) / 1 / data alphaiw (:, 7, 89) / & & 213.4703400_wp, 168.2418500_wp, 114.2009000_wp, 65.8443700_wp, & @@ -6495,7 +6495,7 @@ data hcount (1, 90) / 0.00000000000000_wp / data ascale (1, 90) / 1.00000000000000_wp / data refcovcn(1, 90) / 0.00000000000000_wp / - data refcn (1, 90) / 0.00000000000000_wp / ! N/A + data refcn (1, 90) / 0.00000000000000_wp / data refsys (1, 90) / 1 / data alphaiw (:, 1, 90) / & & 151.3054900_wp, 132.0224300_wp, 100.3446200_wp, 57.1424100_wp, & @@ -6518,7 +6518,7 @@ data hcount (2, 90) / 1.00000000000000_wp / data ascale (2, 90) / 1.00000000000000_wp / data refcovcn(2, 90) / 0.84210479259491_wp / - data refcn (2, 90) / 0.00000000000000_wp / ! N/A + data refcn (2, 90) / 0.98468047380447_wp / data refsys (2, 90) / 1 / data alphaiw (:, 2, 90) / & & 142.0153100_wp, 121.7330500_wp, 91.8672700_wp, 54.6347100_wp, & @@ -6541,7 +6541,7 @@ data hcount (3, 90) / 2.00000000000000_wp / data ascale (3, 90) / 1.00000000000000_wp / data refcovcn(3, 90) / 1.67266535758972_wp / - data refcn (3, 90) / 0.00000000000000_wp / ! N/A + data refcn (3, 90) / 1.95599293708801_wp / data refsys (3, 90) / 1 / data alphaiw (:, 3, 90) / & & 117.3109500_wp, 99.2297800_wp, 76.8788200_wp, 50.3595500_wp, & @@ -6564,7 +6564,7 @@ data hcount (4, 90) / 3.00000000000000_wp / data ascale (4, 90) / 1.00000000000000_wp / data refcovcn(4, 90) / 2.50573635101318_wp / - data refcn (4, 90) / 0.00000000000000_wp / ! N/A + data refcn (4, 90) / 2.93023586273193_wp / data refsys (4, 90) / 1 / data alphaiw (:, 4, 90) / & & 94.3173000_wp, 83.8298000_wp, 69.2480800_wp, 49.5421600_wp, & @@ -6587,7 +6587,7 @@ data hcount (5, 90) / 4.00000000000000_wp / data ascale (5, 90) / 1.00000000000000_wp / data refcovcn(5, 90) / 3.33462429046631_wp / - data refcn (5, 90) / 0.00000000000000_wp / ! N/A + data refcn (5, 90) / 3.89967584609985_wp / data refsys (5, 90) / 1 / data alphaiw (:, 5, 90) / & & 63.9384900_wp, 62.4467300_wp, 58.5371300_wp, 47.9250300_wp, & @@ -6611,7 +6611,7 @@ data hcount (1, 91) / 0.00000000000000_wp / data ascale (1, 91) / 1.00000000000000_wp / data refcovcn(1, 91) / 0.00000000000000_wp / - data refcn (1, 91) / 0.00000000000000_wp / ! N/A + data refcn (1, 91) / 0.00000000000000_wp / data refsys (1, 91) / 1 / data alphaiw (:, 1, 91) / & & 166.6277700_wp, 141.2842200_wp, 102.4567200_wp, 54.4640100_wp, & @@ -6634,7 +6634,7 @@ data hcount (2, 91) / 1.00000000000000_wp / data ascale (2, 91) / 1.00000000000000_wp / data refcovcn(2, 91) / 0.85091900825500_wp / - data refcn (2, 91) / 0.00000000000000_wp / ! N/A + data refcn (2, 91) / 0.96470272541046_wp / data refsys (2, 91) / 1 / data alphaiw (:, 2, 91) / & & 157.0760700_wp, 129.9417100_wp, 94.0821000_wp, 52.6866900_wp, & @@ -6657,7 +6657,7 @@ data hcount (3, 91) / 2.00000000000000_wp / data ascale (3, 91) / 1.00000000000000_wp / data refcovcn(3, 91) / 1.68243002891541_wp / - data refcn (3, 91) / 0.00000000000000_wp / ! N/A + data refcn (3, 91) / 1.90787398815155_wp / data refsys (3, 91) / 1 / data alphaiw (:, 3, 91) / & & 125.3575000_wp, 97.8437100_wp, 72.3248100_wp, 46.3109800_wp, & @@ -6680,7 +6680,7 @@ data hcount (4, 91) / 3.00000000000000_wp / data ascale (4, 91) / 1.00000000000000_wp / data refcovcn(4, 91) / 2.56143164634705_wp / - data refcn (4, 91) / 0.00000000000000_wp / ! N/A + data refcn (4, 91) / 2.90372896194458_wp / data refsys (4, 91) / 1 / data alphaiw (:, 4, 91) / & & 85.9686200_wp, 76.5627700_wp, 64.2651600_wp, 46.9223500_wp, & @@ -6703,7 +6703,7 @@ data hcount (5, 91) / 4.00000000000000_wp / data ascale (5, 91) / 1.00000000000000_wp / data refcovcn(5, 91) / 3.41472434997559_wp / - data refcn (5, 91) / 0.00000000000000_wp / ! N/A + data refcn (5, 91) / 3.87106418609619_wp / data refsys (5, 91) / 1 / data alphaiw (:, 5, 91) / & & 68.2275000_wp, 65.6186000_wp, 60.0315200_wp, 47.6359800_wp, & @@ -6726,7 +6726,7 @@ data hcount (6, 91) / 5.00000000000000_wp / data ascale (6, 91) / 1.00000000000000_wp / data refcovcn(6, 91) / 4.33161783218384_wp / - data refcn (6, 91) / 0.00000000000000_wp / ! N/A + data refcn (6, 91) / 4.90939426422119_wp / data refsys (6, 91) / 1 / data alphaiw (:, 6, 91) / & & 64.6792300_wp, 62.7768600_wp, 58.3981800_wp, 48.0808200_wp, & @@ -6750,7 +6750,7 @@ data hcount (1, 92) / 0.00000000000000_wp / data ascale (1, 92) / 1.00000000000000_wp / data refcovcn(1, 92) / 0.00000000000000_wp / - data refcn (1, 92) / 0.00000000000000_wp / ! N/A + data refcn (1, 92) / 0.00000000000000_wp / data refsys (1, 92) / 1 / data alphaiw (:, 1, 92) / & & 159.6501800_wp, 135.8961000_wp, 98.5086800_wp, 52.3884600_wp, & @@ -6773,7 +6773,7 @@ data hcount (2, 92) / 1.00000000000000_wp / data ascale (2, 92) / 1.00000000000000_wp / data refcovcn(2, 92) / 0.84563773870468_wp / - data refcn (2, 92) / 0.00000000000000_wp / ! N/A + data refcn (2, 92) / 0.97657883167267_wp / data refsys (2, 92) / 1 / data alphaiw (:, 2, 92) / & & 152.0261400_wp, 128.0014000_wp, 92.7351000_wp, 51.5592200_wp, & @@ -6796,7 +6796,7 @@ data hcount (3, 92) / 3.00000000000000_wp / data ascale (3, 92) / 1.00000000000000_wp / data refcovcn(3, 92) / 2.50075340270996_wp / - data refcn (3, 92) / 0.00000000000000_wp / ! N/A + data refcn (3, 92) / 2.88882374763489_wp / data refsys (3, 92) / 1 / data alphaiw (:, 3, 92) / & & 61.4627600_wp, 58.1569300_wp, 52.5979400_wp, 41.1735600_wp, & @@ -6819,7 +6819,7 @@ data hcount (4, 92) / 4.00000000000000_wp / data ascale (4, 92) / 1.00000000000000_wp / data refcovcn(4, 92) / 3.38830232620239_wp / - data refcn (4, 92) / 0.00000000000000_wp / ! N/A + data refcn (4, 92) / 3.91285228729248_wp / data refsys (4, 92) / 1 / data alphaiw (:, 4, 92) / & & 57.7404400_wp, 56.8541900_wp, 53.0160000_wp, 43.4071000_wp, & @@ -6842,7 +6842,7 @@ data hcount (5, 92) / 5.00000000000000_wp / data ascale (5, 92) / 1.00000000000000_wp / data refcovcn(5, 92) / 3.57048654556274_wp / - data refcn (5, 92) / 0.00000000000000_wp / ! N/A + data refcn (5, 92) / 4.11813306808472_wp / data refsys (5, 92) / 1 / data alphaiw (:, 5, 92) / & & 79.4643700_wp, 66.1195700_wp, 58.3424900_wp, 45.8165000_wp, & @@ -6865,7 +6865,7 @@ data hcount (6, 92) / 6.00000000000000_wp / data ascale (6, 92) / 1.00000000000000_wp / data refcovcn(6, 92) / 5.12557458877563_wp / - data refcn (6, 92) / 0.00000000000000_wp / ! N/A + data refcn (6, 92) / 5.91870355606079_wp / data refsys (6, 92) / 1 / data alphaiw (:, 6, 92) / & & 70.4499300_wp, 68.4799400_wp, 63.4736400_wp, 50.8489300_wp, & @@ -6889,7 +6889,7 @@ data hcount (1, 93) / 0.00000000000000_wp / data ascale (1, 93) / 1.00000000000000_wp / data refcovcn(1, 93) / 0.00000000000000_wp / - data refcn (1, 93) / 0.00000000000000_wp / ! N/A + data refcn (1, 93) / 0.00000000000000_wp / data refsys (1, 93) / 1 / data alphaiw (:, 1, 93) / & & 152.1283900_wp, 112.6033100_wp, 75.4650300_wp, 40.7348500_wp, & @@ -6912,7 +6912,7 @@ data hcount (2, 93) / 1.00000000000000_wp / data ascale (2, 93) / 1.00000000000000_wp / data refcovcn(2, 93) / 0.84929960966110_wp / - data refcn (2, 93) / 0.00000000000000_wp / ! N/A + data refcn (2, 93) / 0.98379653692245_wp / data refsys (2, 93) / 1 / data alphaiw (:, 2, 93) / & & 134.2373900_wp, 104.3913800_wp, 73.7094800_wp, 42.8461500_wp, & @@ -6935,7 +6935,7 @@ data hcount (3, 93) / 2.00000000000000_wp / data ascale (3, 93) / 1.00000000000000_wp / data refcovcn(3, 93) / 1.68312501907349_wp / - data refcn (3, 93) / 0.00000000000000_wp / ! N/A + data refcn (3, 93) / 1.94989669322968_wp / data refsys (3, 93) / 1 / data alphaiw (:, 3, 93) / & & 114.7257000_wp, 89.7632500_wp, 66.6972100_wp, 42.9194500_wp, & @@ -6958,7 +6958,7 @@ data hcount (4, 93) / 3.00000000000000_wp / data ascale (4, 93) / 1.00000000000000_wp / data refcovcn(4, 93) / 2.51682710647583_wp / - data refcn (4, 93) / 0.00000000000000_wp / ! N/A + data refcn (4, 93) / 2.91591286659241_wp / data refsys (4, 93) / 1 / data alphaiw (:, 4, 93) / & & 60.0193300_wp, 57.7069100_wp, 52.4809600_wp, 40.8285800_wp, & @@ -6981,7 +6981,7 @@ data hcount (5, 93) / 4.00000000000000_wp / data ascale (5, 93) / 1.00000000000000_wp / data refcovcn(5, 93) / 3.39772701263428_wp / - data refcn (5, 93) / 0.00000000000000_wp / ! N/A + data refcn (5, 93) / 3.93579626083374_wp / data refsys (5, 93) / 1 / data alphaiw (:, 5, 93) / & & 57.6363300_wp, 55.7487000_wp, 51.6348100_wp, 42.1036900_wp, & @@ -7004,7 +7004,7 @@ data hcount (6, 93) / 5.00000000000000_wp / data ascale (6, 93) / 1.00000000000000_wp / data refcovcn(6, 93) / 4.23597240447998_wp / - data refcn (6, 93) / 0.00000000000000_wp / ! N/A + data refcn (6, 93) / 4.90690708160400_wp / data refsys (6, 93) / 1 / data alphaiw (:, 6, 93) / & & 79.8320500_wp, 75.1734800_wp, 66.0772100_wp, 49.2762900_wp, & @@ -7027,7 +7027,7 @@ data hcount (7, 93) / 6.00000000000000_wp / data ascale (7, 93) / 1.00000000000000_wp / data refcovcn(7, 93) / 5.09381914138794_wp / - data refcn (7, 93) / 0.00000000000000_wp / ! N/A + data refcn (7, 93) / 5.90049982070923_wp / data refsys (7, 93) / 1 / data alphaiw (:, 7, 93) / & & 90.8035900_wp, 85.6049900_wp, 74.5057100_wp, 54.1947900_wp, & @@ -7051,7 +7051,7 @@ data hcount (1, 94) / 0.00000000000000_wp / data ascale (1, 94) / 1.00000000000000_wp / data refcovcn(1, 94) / 0.00000000000000_wp / - data refcn (1, 94) / 0.00000000000000_wp / ! N/A + data refcn (1, 94) / 0.00000000000000_wp / data refsys (1, 94) / 1 / data alphaiw (:, 1, 94) / & & 172.7406800_wp, 145.6047800_wp, 101.7601400_wp, 50.1348300_wp, & @@ -7074,7 +7074,7 @@ data hcount (2, 94) / 1.00000000000000_wp / data ascale (2, 94) / 1.00000000000000_wp / data refcovcn(2, 94) / 0.81253784894943_wp / - data refcn (2, 94) / 0.00000000000000_wp / ! N/A + data refcn (2, 94) / 0.95366597175598_wp / data refsys (2, 94) / 1 / data alphaiw (:, 2, 94) / & & 140.6592400_wp, 109.3082900_wp, 72.9347700_wp, 39.9873900_wp, & @@ -7097,7 +7097,7 @@ data hcount (3, 94) / 2.00000000000000_wp / data ascale (3, 94) / 1.00000000000000_wp / data refcovcn(3, 94) / 1.65689170360565_wp / - data refcn (3, 94) / 0.00000000000000_wp / ! N/A + data refcn (3, 94) / 1.94386768341064_wp / data refsys (3, 94) / 1 / data alphaiw (:, 3, 94) / & & 97.7401900_wp, 76.6673600_wp, 59.4821600_wp, 39.5056600_wp, & @@ -7120,7 +7120,7 @@ data hcount (4, 94) / 3.00000000000000_wp / data ascale (4, 94) / 1.00000000000000_wp / data refcovcn(4, 94) / 2.49969720840454_wp / - data refcn (4, 94) / 0.00000000000000_wp / ! N/A + data refcn (4, 94) / 2.93234348297119_wp / data refsys (4, 94) / 1 / data alphaiw (:, 4, 94) / & & 55.3410200_wp, 53.3923900_wp, 49.1137600_wp, 38.9121200_wp, & @@ -7143,7 +7143,7 @@ data hcount (5, 94) / 4.00000000000000_wp / data ascale (5, 94) / 1.00000000000000_wp / data refcovcn(5, 94) / 3.36243820190430_wp / - data refcn (5, 94) / 0.00000000000000_wp / ! N/A + data refcn (5, 94) / 3.94410204887390_wp / data refsys (5, 94) / 1 / data alphaiw (:, 5, 94) / & & 64.4204800_wp, 57.8758900_wp, 51.6984400_wp, 41.3225200_wp, & @@ -7166,7 +7166,7 @@ data hcount (6, 94) / 5.00000000000000_wp / data ascale (6, 94) / 1.00000000000000_wp / data refcovcn(6, 94) / 4.19367313385010_wp / - data refcn (6, 94) / 0.00000000000000_wp / ! N/A + data refcn (6, 94) / 4.91923046112061_wp / data refsys (6, 94) / 1 / data alphaiw (:, 6, 94) / & & 84.8162300_wp, 79.2047800_wp, 68.1430500_wp, 49.2446000_wp, & @@ -7189,7 +7189,7 @@ data hcount (7, 94) / 6.00000000000000_wp / data ascale (7, 94) / 1.00000000000000_wp / data refcovcn(7, 94) / 5.02024745941162_wp / - data refcn (7, 94) / 0.00000000000000_wp / ! N/A + data refcn (7, 94) / 5.88884162902832_wp / data refsys (7, 94) / 1 / data alphaiw (:, 7, 94) / & & 104.8008500_wp, 96.5146400_wp, 80.5042500_wp, 55.4090700_wp, & @@ -7213,7 +7213,7 @@ data hcount (1, 95) / 0.00000000000000_wp / data ascale (1, 95) / 1.00000000000000_wp / data refcovcn(1, 95) / 0.00000000000000_wp / - data refcn (1, 95) / 0.00000000000000_wp / ! N/A + data refcn (1, 95) / 0.00000000000000_wp / data refsys (1, 95) / 1 / data alphaiw (:, 1, 95) / & & 165.6020400_wp, 140.4979000_wp, 99.0178200_wp, 49.3590700_wp, & @@ -7236,7 +7236,7 @@ data hcount (2, 95) / 1.00000000000000_wp / data ascale (2, 95) / 1.00000000000000_wp / data refcovcn(2, 95) / 0.76201480627060_wp / - data refcn (2, 95) / 0.00000000000000_wp / ! N/A + data refcn (2, 95) / 0.91631740331650_wp / data refsys (2, 95) / 1 / data alphaiw (:, 2, 95) / & & 133.0355100_wp, 104.9201500_wp, 71.4375700_wp, 39.7059900_wp, & @@ -7259,7 +7259,7 @@ data hcount (3, 95) / 2.00000000000000_wp / data ascale (3, 95) / 1.00000000000000_wp / data refcovcn(3, 95) / 1.54385828971863_wp / - data refcn (3, 95) / 0.00000000000000_wp / ! N/A + data refcn (3, 95) / 1.85625433921814_wp / data refsys (3, 95) / 1 / data alphaiw (:, 3, 95) / & & 60.0171500_wp, 56.0454500_wp, 48.5551000_wp, 35.1426600_wp, & @@ -7282,7 +7282,7 @@ data hcount (4, 95) / 3.00000000000000_wp / data ascale (4, 95) / 1.00000000000000_wp / data refcovcn(4, 95) / 2.39868640899658_wp / - data refcn (4, 95) / 0.00000000000000_wp / ! N/A + data refcn (4, 95) / 2.88227415084839_wp / data refsys (4, 95) / 1 / data alphaiw (:, 4, 95) / & & 54.6144300_wp, 51.1618600_wp, 47.1127900_wp, 37.5251800_wp, & @@ -7305,7 +7305,7 @@ data hcount (5, 95) / 5.00000000000000_wp / data ascale (5, 95) / 1.00000000000000_wp / data refcovcn(5, 95) / 3.99497199058533_wp / - data refcn (5, 95) / 0.00000000000000_wp / ! N/A + data refcn (5, 95) / 4.80048131942749_wp / data refsys (5, 95) / 1 / data alphaiw (:, 5, 95) / & & 98.4837900_wp, 88.6034800_wp, 72.3488700_wp, 49.5093900_wp, & @@ -7328,7 +7328,7 @@ data hcount (6, 95) / 6.00000000000000_wp / data ascale (6, 95) / 1.00000000000000_wp / data refcovcn(6, 95) / 4.80997991561890_wp / - data refcn (6, 95) / 0.00000000000000_wp / ! N/A + data refcn (6, 95) / 5.77936410903931_wp / data refsys (6, 95) / 1 / data alphaiw (:, 6, 95) / & & 113.3351500_wp, 102.5160900_wp, 83.0136200_wp, 55.2298300_wp, & @@ -7352,7 +7352,7 @@ data hcount (1, 96) / 0.00000000000000_wp / data ascale (1, 96) / 1.00000000000000_wp / data refcovcn(1, 96) / 0.00000000000000_wp / - data refcn (1, 96) / 0.00000000000000_wp / ! N/A + data refcn (1, 96) / 0.00000000000000_wp / data refsys (1, 96) / 1 / data alphaiw (:, 1, 96) / & & 134.3978700_wp, 116.1743200_wp, 86.3865200_wp, 47.1493500_wp, & @@ -7375,7 +7375,7 @@ data hcount (2, 96) / 1.00000000000000_wp / data ascale (2, 96) / 1.00000000000000_wp / data refcovcn(2, 96) / 0.83212512731552_wp / - data refcn (2, 96) / 0.00000000000000_wp / ! N/A + data refcn (2, 96) / 0.97616904973984_wp / data refsys (2, 96) / 1 / data alphaiw (:, 2, 96) / & & 126.6120300_wp, 109.3212500_wp, 81.5723600_wp, 47.0010300_wp, & @@ -7398,7 +7398,7 @@ data hcount (3, 96) / 2.00000000000000_wp / data ascale (3, 96) / 1.00000000000000_wp / data refcovcn(3, 96) / 1.64380240440369_wp / - data refcn (3, 96) / 0.00000000000000_wp / ! N/A + data refcn (3, 96) / 1.92883539199829_wp / data refsys (3, 96) / 1 / data alphaiw (:, 3, 96) / & & 99.2439600_wp, 79.0151500_wp, 60.3295100_wp, 40.0819000_wp, & @@ -7421,7 +7421,7 @@ data hcount (4, 96) / 3.00000000000000_wp / data ascale (4, 96) / 1.00000000000000_wp / data refcovcn(4, 96) / 2.46540093421936_wp / - data refcn (4, 96) / 0.00000000000000_wp / ! N/A + data refcn (4, 96) / 2.89290571212769_wp / data refsys (4, 96) / 1 / data alphaiw (:, 4, 96) / & & 54.6754500_wp, 52.9826400_wp, 48.7627000_wp, 38.4660300_wp, & @@ -7444,7 +7444,7 @@ data hcount (5, 96) / 4.00000000000000_wp / data ascale (5, 96) / 1.00000000000000_wp / data refcovcn(5, 96) / 3.25204372406006_wp / - data refcn (5, 96) / 0.00000000000000_wp / ! N/A + data refcn (5, 96) / 3.81673455238342_wp / data refsys (5, 96) / 1 / data alphaiw (:, 5, 96) / & & 84.5347300_wp, 75.7999500_wp, 62.7375400_wp, 44.4811000_wp, & @@ -7467,7 +7467,7 @@ data hcount (6, 96) / 5.00000000000000_wp / data ascale (6, 96) / 1.00000000000000_wp / data refcovcn(6, 96) / 4.04486131668091_wp / - data refcn (6, 96) / 0.00000000000000_wp / ! N/A + data refcn (6, 96) / 4.74775981903076_wp / data refsys (6, 96) / 1 / data alphaiw (:, 6, 96) / & & 110.6679000_wp, 96.7153000_wp, 75.9750200_wp, 50.3030900_wp, & @@ -7490,7 +7490,7 @@ data hcount (7, 96) / 6.00000000000000_wp / data ascale (7, 96) / 1.00000000000000_wp / data refcovcn(7, 96) / 4.84447526931763_wp / - data refcn (7, 96) / 0.00000000000000_wp / ! N/A + data refcn (7, 96) / 5.68661880493164_wp / data refsys (7, 96) / 1 / data alphaiw (:, 7, 96) / & & 133.9582500_wp, 116.0314800_wp, 88.6352200_wp, 56.0350700_wp, & @@ -7514,7 +7514,7 @@ data hcount (1, 97) / 0.00000000000000_wp / data ascale (1, 97) / 1.00000000000000_wp / data refcovcn(1, 97) / 0.00000000000000_wp / - data refcn (1, 97) / 0.00000000000000_wp / ! N/A + data refcn (1, 97) / 0.00000000000000_wp / data refsys (1, 97) / 1 / data alphaiw (:, 1, 97) / & & 150.0841600_wp, 129.4893000_wp, 93.3386400_wp, 47.5743700_wp, & @@ -7537,7 +7537,7 @@ data hcount (2, 97) / 1.00000000000000_wp / data ascale (2, 97) / 1.00000000000000_wp / data refcovcn(2, 97) / 0.82979065179825_wp / - data refcn (2, 97) / 0.00000000000000_wp / ! N/A + data refcn (2, 97) / 0.97048676013947_wp / data refsys (2, 97) / 1 / data alphaiw (:, 2, 97) / & & 125.9274100_wp, 104.0728300_wp, 75.8864500_wp, 43.2369500_wp, & @@ -7560,7 +7560,7 @@ data hcount (3, 97) / 2.00000000000000_wp / data ascale (3, 97) / 1.00000000000000_wp / data refcovcn(3, 97) / 1.66842269897461_wp / - data refcn (3, 97) / 0.00000000000000_wp / ! N/A + data refcn (3, 97) / 1.95111346244812_wp / data refsys (3, 97) / 1 / data alphaiw (:, 3, 97) / & & 94.2400900_wp, 77.5243900_wp, 58.9429600_wp, 39.0623400_wp, & @@ -7583,7 +7583,7 @@ data hcount (4, 97) / 3.00000000000000_wp / data ascale (4, 97) / 1.00000000000000_wp / data refcovcn(4, 97) / 2.50224256515503_wp / - data refcn (4, 97) / 0.00000000000000_wp / ! N/A + data refcn (4, 97) / 2.92622041702271_wp / data refsys (4, 97) / 1 / data alphaiw (:, 4, 97) / & & 52.9670000_wp, 51.2081000_wp, 47.2097200_wp, 37.3875500_wp, & @@ -7606,7 +7606,7 @@ data hcount (5, 97) / 4.00000000000000_wp / data ascale (5, 97) / 1.00000000000000_wp / data refcovcn(5, 97) / 3.36453199386597_wp / - data refcn (5, 97) / 0.00000000000000_wp / ! N/A + data refcn (5, 97) / 3.93419456481934_wp / data refsys (5, 97) / 1 / data alphaiw (:, 5, 97) / & & 64.0310000_wp, 57.6315700_wp, 50.4511300_wp, 39.9025500_wp, & @@ -7630,7 +7630,7 @@ data hcount (1, 98) / 0.00000000000000_wp / data ascale (1, 98) / 1.00000000000000_wp / data refcovcn(1, 98) / 0.00000000000000_wp / - data refcn (1, 98) / 0.00000000000000_wp / ! N/A + data refcn (1, 98) / 0.00000000000000_wp / data refsys (1, 98) / 1 / data alphaiw (:, 1, 98) / & & 148.0091900_wp, 127.6682800_wp, 91.8844400_wp, 46.6738900_wp, & @@ -7653,7 +7653,7 @@ data hcount (2, 98) / 1.00000000000000_wp / data ascale (2, 98) / 1.00000000000000_wp / data refcovcn(2, 98) / 0.81898736953735_wp / - data refcn (2, 98) / 0.00000000000000_wp / ! N/A + data refcn (2, 98) / 0.95812320709229_wp / data refsys (2, 98) / 1 / data alphaiw (:, 2, 98) / & & 130.7987300_wp, 103.8691600_wp, 70.9979000_wp, 39.3130600_wp, & @@ -7676,7 +7676,7 @@ data hcount (3, 98) / 2.00000000000000_wp / data ascale (3, 98) / 1.00000000000000_wp / data refcovcn(3, 98) / 1.63452363014221_wp / - data refcn (3, 98) / 0.00000000000000_wp / ! N/A + data refcn (3, 98) / 1.91229522228241_wp / data refsys (3, 98) / 1 / data alphaiw (:, 3, 98) / & & 53.3942300_wp, 50.4801000_wp, 44.7056500_wp, 33.0884500_wp, & @@ -7699,7 +7699,7 @@ data hcount (4, 98) / 3.00000000000000_wp / data ascale (4, 98) / 1.00000000000000_wp / data refcovcn(4, 98) / 2.50784802436829_wp / - data refcn (4, 98) / 0.00000000000000_wp / ! N/A + data refcn (4, 98) / 2.93266654014587_wp / data refsys (4, 98) / 1 / data alphaiw (:, 4, 98) / & & 50.4030000_wp, 48.8894600_wp, 45.1750100_wp, 36.0185500_wp, & @@ -7722,7 +7722,7 @@ data hcount (5, 98) / 4.00000000000000_wp / data ascale (5, 98) / 1.00000000000000_wp / data refcovcn(5, 98) / 3.34391856193542_wp / - data refcn (5, 98) / 0.00000000000000_wp / ! N/A + data refcn (5, 98) / 3.91049480438232_wp / data refsys (5, 98) / 1 / data alphaiw (:, 5, 98) / & & 81.5874700_wp, 68.6608200_wp, 56.5880100_wp, 41.3108400_wp, & @@ -7745,7 +7745,7 @@ data hcount (6, 98) / 6.00000000000000_wp / data ascale (6, 98) / 1.00000000000000_wp / data refcovcn(6, 98) / 4.98358106613159_wp / - data refcn (6, 98) / 0.00000000000000_wp / ! N/A + data refcn (6, 98) / 5.82847452163696_wp / data refsys (6, 98) / 1 / data alphaiw (:, 6, 98) / & & 129.7014900_wp, 111.1968900_wp, 84.3720000_wp, 53.9448000_wp, & @@ -7769,7 +7769,7 @@ data hcount (1, 99) / 0.00000000000000_wp / data ascale (1, 99) / 1.00000000000000_wp / data refcovcn(1, 99) / 0.00000000000000_wp / - data refcn (1, 99) / 0.00000000000000_wp / ! N/A + data refcn (1, 99) / 0.00000000000000_wp / data refsys (1, 99) / 1 / data alphaiw (:, 1, 99) / & & 141.2201700_wp, 122.5206800_wp, 89.0107400_wp, 45.7447300_wp, & @@ -7792,7 +7792,7 @@ data hcount (2, 99) / 1.00000000000000_wp / data ascale (2, 99) / 1.00000000000000_wp / data refcovcn(2, 99) / 0.79849386215210_wp / - data refcn (2, 99) / 0.00000000000000_wp / ! N/A + data refcn (2, 99) / 0.93458300828934_wp / data refsys (2, 99) / 1 / data alphaiw (:, 2, 99) / & & 127.1190700_wp, 101.1671600_wp, 69.0944700_wp, 38.4335200_wp, & @@ -7815,7 +7815,7 @@ data hcount (3, 99) / 2.00000000000000_wp / data ascale (3, 99) / 1.00000000000000_wp / data refcovcn(3, 99) / 1.60774898529053_wp / - data refcn (3, 99) / 0.00000000000000_wp / ! N/A + data refcn (3, 99) / 1.88156545162201_wp / data refsys (3, 99) / 1 / data alphaiw (:, 3, 99) / & & 51.5499300_wp, 49.1951700_wp, 43.8725300_wp, 32.7274200_wp, & @@ -7838,7 +7838,7 @@ data hcount (4, 99) / 3.00000000000000_wp / data ascale (4, 99) / 1.00000000000000_wp / data refcovcn(4, 99) / 2.48593425750732_wp / - data refcn (4, 99) / 0.00000000000000_wp / ! N/A + data refcn (4, 99) / 2.90752410888672_wp / data refsys (4, 99) / 1 / data alphaiw (:, 4, 99) / & & 48.7142300_wp, 47.1908400_wp, 43.6761400_wp, 35.1176500_wp, & @@ -7861,7 +7861,7 @@ data hcount (5, 99) / 4.00000000000000_wp / data ascale (5, 99) / 1.00000000000000_wp / data refcovcn(5, 99) / 3.30908131599426_wp / - data refcn (5, 99) / 0.00000000000000_wp / ! N/A + data refcn (5, 99) / 3.87045359611511_wp / data refsys (5, 99) / 1 / data alphaiw (:, 5, 99) / & & 85.3606600_wp, 70.4284500_wp, 56.8603800_wp, 40.9584000_wp, & @@ -7884,7 +7884,7 @@ data hcount (6, 99) / 5.00000000000000_wp / data ascale (6, 99) / 1.00000000000000_wp / data refcovcn(6, 99) / 4.11455059051514_wp / - data refcn (6, 99) / 0.00000000000000_wp / ! N/A + data refcn (6, 99) / 4.81313467025757_wp / data refsys (6, 99) / 1 / data alphaiw (:, 6, 99) / & & 117.4576200_wp, 94.0368600_wp, 70.6831300_wp, 47.1236300_wp, & @@ -7907,7 +7907,7 @@ data hcount (7, 99) / 6.00000000000000_wp / data ascale (7, 99) / 1.00000000000000_wp / data refcovcn(7, 99) / 4.89267015457153_wp / - data refcn (7, 99) / 0.00000000000000_wp / ! N/A + data refcn (7, 99) / 5.72440004348755_wp / data refsys (7, 99) / 1 / data alphaiw (:, 7, 99) / & & 150.7635300_wp, 117.5979300_wp, 85.0999300_wp, 53.7332400_wp, & @@ -7931,7 +7931,7 @@ data hcount (1, 100) / 0.00000000000000_wp / data ascale (1, 100) / 1.00000000000000_wp / data refcovcn(1, 100) / 0.00000000000000_wp / - data refcn (1, 100) / 0.00000000000000_wp / ! N/A + data refcn (1, 100) / 0.00000000000000_wp / data refsys (1, 100) / 1 / data alphaiw (:, 1, 100) / & & 134.5132400_wp, 117.3651100_wp, 86.0922200_wp, 44.8044200_wp, & @@ -7954,7 +7954,7 @@ data hcount (2, 100) / 1.00000000000000_wp / data ascale (2, 100) / 1.00000000000000_wp / data refcovcn(2, 100) / 0.81187158823013_wp / - data refcn (2, 100) / 0.00000000000000_wp / ! N/A + data refcn (2, 100) / 0.94997024536133_wp / data refsys (2, 100) / 1 / data alphaiw (:, 2, 100) / & & 123.4197800_wp, 98.0796000_wp, 67.3261100_wp, 37.7049500_wp, & @@ -7977,7 +7977,7 @@ data hcount (3, 100) / 2.00000000000000_wp / data ascale (3, 100) / 1.00000000000000_wp / data refcovcn(3, 100) / 1.63818895816803_wp / - data refcn (3, 100) / 0.00000000000000_wp / ! N/A + data refcn (3, 100) / 1.91649174690247_wp / data refsys (3, 100) / 1 / data alphaiw (:, 3, 100) / & & 49.2489800_wp, 47.1164900_wp, 42.3467900_wp, 32.0194900_wp, & @@ -8000,7 +8000,7 @@ data hcount (4, 100) / 3.00000000000000_wp / data ascale (4, 100) / 1.00000000000000_wp / data refcovcn(4, 100) / 2.51218342781067_wp / - data refcn (4, 100) / 0.00000000000000_wp / ! N/A + data refcn (4, 100) / 2.93766069412231_wp / data refsys (4, 100) / 1 / data alphaiw (:, 4, 100) / & & 48.8289600_wp, 46.7101500_wp, 42.7341700_wp, 34.2569100_wp, & @@ -8023,7 +8023,7 @@ data hcount (5, 100) / 4.00000000000000_wp / data ascale (5, 100) / 1.00000000000000_wp / data refcovcn(5, 100) / 3.33093667030334_wp / - data refcn (5, 100) / 0.00000000000000_wp / ! N/A + data refcn (5, 100) / 3.89561820030212_wp / data refsys (5, 100) / 1 / data alphaiw (:, 5, 100) / & & 89.9278200_wp, 70.7326700_wp, 55.9993400_wp, 40.2168300_wp, & @@ -8046,7 +8046,7 @@ data hcount (6, 100) / 5.00000000000000_wp / data ascale (6, 100) / 1.00000000000000_wp / data refcovcn(6, 100) / 4.15018892288208_wp / - data refcn (6, 100) / 0.00000000000000_wp / ! N/A + data refcn (6, 100) / 4.85404109954834_wp / data refsys (6, 100) / 1 / data alphaiw (:, 6, 100) / & & 116.8173500_wp, 93.2645400_wp, 70.0509200_wp, 46.6547100_wp, & @@ -8069,7 +8069,7 @@ data hcount (7, 100) / 6.00000000000000_wp / data ascale (7, 100) / 1.00000000000000_wp / data refcovcn(7, 100) / 4.97273159027100_wp / - data refcn (7, 100) / 0.00000000000000_wp / ! N/A + data refcn (7, 100) / 5.81603574752808_wp / data refsys (7, 100) / 1 / data alphaiw (:, 7, 100) / & & 135.6122000_wp, 112.6927600_wp, 83.8706100_wp, 53.3717400_wp, & @@ -8093,7 +8093,7 @@ data hcount (1, 101) / 0.00000000000000_wp / data ascale (1, 101) / 1.00000000000000_wp / data refcovcn(1, 101) / 0.00000000000000_wp / - data refcn (1, 101) / 0.00000000000000_wp / ! N/A + data refcn (1, 101) / 0.00000000000000_wp / data refsys (1, 101) / 1 / data alphaiw (:, 1, 101) / & & 130.2072000_wp, 114.1115300_wp, 84.3232500_wp, 44.1735800_wp, & @@ -8116,7 +8116,7 @@ data hcount (2, 101) / 1.00000000000000_wp / data ascale (2, 101) / 1.00000000000000_wp / data refcovcn(2, 101) / 0.83019560575485_wp / - data refcn (2, 101) / 0.00000000000000_wp / ! N/A + data refcn (2, 101) / 0.97095054388046_wp / data refsys (2, 101) / 1 / data alphaiw (:, 2, 101) / & & 122.3584000_wp, 96.7485900_wp, 66.8292500_wp, 37.3575000_wp, & @@ -8139,7 +8139,7 @@ data hcount (3, 101) / 2.00000000000000_wp / data ascale (3, 101) / 1.00000000000000_wp / data refcovcn(3, 101) / 1.67299079895020_wp / - data refcn (3, 101) / 0.00000000000000_wp / ! N/A + data refcn (3, 101) / 1.95636773109436_wp / data refsys (3, 101) / 1 / data alphaiw (:, 3, 101) / & & 50.5776500_wp, 48.2323300_wp, 43.1074800_wp, 32.1977700_wp, & @@ -8162,7 +8162,7 @@ data hcount (4, 101) / 3.00000000000000_wp / data ascale (4, 101) / 1.00000000000000_wp / data refcovcn(4, 101) / 2.52414393424988_wp / - data refcn (4, 101) / 0.00000000000000_wp / ! N/A + data refcn (4, 101) / 2.95153689384460_wp / data refsys (4, 101) / 1 / data alphaiw (:, 4, 101) / & & 71.2250100_wp, 59.4085900_wp, 48.9787800_wp, 35.5944200_wp, & @@ -8185,7 +8185,7 @@ data hcount (5, 101) / 4.00000000000000_wp / data ascale (5, 101) / 1.00000000000000_wp / data refcovcn(5, 101) / 3.36544203758240_wp / - data refcn (5, 101) / 0.00000000000000_wp / ! N/A + data refcn (5, 101) / 3.93525266647339_wp / data refsys (5, 101) / 1 / data alphaiw (:, 5, 101) / & & 100.3385300_wp, 84.3364300_wp, 64.3830000_wp, 42.1400900_wp, & @@ -8209,7 +8209,7 @@ data hcount (1, 102) / 0.00000000000000_wp / data ascale (1, 102) / 1.00000000000000_wp / data refcovcn(1, 102) / 0.00000000000000_wp / - data refcn (1, 102) / 0.00000000000000_wp / ! N/A + data refcn (1, 102) / 0.00000000000000_wp / data refsys (1, 102) / 1 / data alphaiw (:, 1, 102) / & & 124.8052800_wp, 110.0045000_wp, 82.1183900_wp, 43.5324100_wp, & @@ -8232,7 +8232,7 @@ data hcount (2, 102) / 1.00000000000000_wp / data ascale (2, 102) / 1.00000000000000_wp / data refcovcn(2, 102) / 0.83132714033127_wp / - data refcn (2, 102) / 0.00000000000000_wp / ! N/A + data refcn (2, 102) / 0.97224730253220_wp / data refsys (2, 102) / 1 / data alphaiw (:, 2, 102) / & & 116.7644400_wp, 95.7311100_wp, 67.1224100_wp, 37.6422800_wp, & @@ -8255,7 +8255,7 @@ data hcount (3, 102) / 2.00000000000000_wp / data ascale (3, 102) / 1.00000000000000_wp / data refcovcn(3, 102) / 1.67657399177551_wp / - data refcn (3, 102) / 0.00000000000000_wp / ! N/A + data refcn (3, 102) / 1.96050095558167_wp / data refsys (3, 102) / 1 / data alphaiw (:, 3, 102) / & & 50.1539300_wp, 47.9467800_wp, 42.8472600_wp, 32.0060400_wp, & @@ -8278,7 +8278,7 @@ data hcount (4, 102) / 3.00000000000000_wp / data ascale (4, 102) / 1.00000000000000_wp / data refcovcn(4, 102) / 2.51869487762451_wp / - data refcn (4, 102) / 0.00000000000000_wp / ! N/A + data refcn (4, 102) / 2.94520807266235_wp / data refsys (4, 102) / 1 / data alphaiw (:, 4, 102) / & & 91.3663900_wp, 69.0314800_wp, 53.6426300_wp, 36.5348500_wp, & @@ -8301,7 +8301,7 @@ data hcount (5, 102) / 4.00000000000000_wp / data ascale (5, 102) / 1.00000000000000_wp / data refcovcn(5, 102) / 3.36061143875122_wp / - data refcn (5, 102) / 0.00000000000000_wp / ! N/A + data refcn (5, 102) / 3.92964100837708_wp / data refsys (5, 102) / 1 / data alphaiw (:, 5, 102) / & & 124.2501600_wp, 93.6045400_wp, 66.8688500_wp, 42.1117700_wp, & @@ -8324,7 +8324,7 @@ data hcount (6, 102) / 5.00000000000000_wp / data ascale (6, 102) / 1.00000000000000_wp / data refcovcn(6, 102) / 3.62583565711975_wp / - data refcn (6, 102) / 0.00000000000000_wp / ! N/A + data refcn (6, 102) / 4.25823402404785_wp / data refsys (6, 102) / 1 / data alphaiw (:, 6, 102) / & & 129.4476100_wp, 97.8022200_wp, 70.5399100_wp, 44.9644600_wp, & @@ -8347,7 +8347,7 @@ data hcount (7, 102) / 6.00000000000000_wp / data ascale (7, 102) / 1.00000000000000_wp / data refcovcn(7, 102) / 3.85555744171143_wp / - data refcn (7, 102) / 0.00000000000000_wp / ! N/A + data refcn (7, 102) / 4.55113649368286_wp / data refsys (7, 102) / 1 / data alphaiw (:, 7, 102) / & & 134.8206700_wp, 102.1887200_wp, 74.4006500_wp, 47.9164700_wp, & @@ -8371,7 +8371,7 @@ data hcount (1, 103) / 0.00000000000000_wp / data ascale (1, 103) / 1.00000000000000_wp / data refcovcn(1, 103) / 0.00000000000000_wp / - data refcn (1, 103) / 0.00000000000000_wp / ! N/A + data refcn (1, 103) / 0.00000000000000_wp / data refsys (1, 103) / 1 / data alphaiw (:, 1, 103) / & & 206.6533200_wp, 83.6937500_wp, 64.8432200_wp, 38.7234300_wp, & @@ -8394,7 +8394,7 @@ data hcount (2, 103) / 1.00000000000000_wp / data ascale (2, 103) / 1.00000000000000_wp / data refcovcn(2, 103) / 0.81793087720871_wp / - data refcn (2, 103) / 0.00000000000000_wp / ! N/A + data refcn (2, 103) / 0.95691370964050_wp / data refsys (2, 103) / 1 / data alphaiw (:, 2, 103) / & & 92.3161300_wp, 82.9673800_wp, 65.8155800_wp, 40.9485200_wp, & @@ -8417,7 +8417,7 @@ data hcount (3, 103) / 2.00000000000000_wp / data ascale (3, 103) / 1.00000000000000_wp / data refcovcn(3, 103) / 1.64256453514099_wp / - data refcn (3, 103) / 0.00000000000000_wp / ! N/A + data refcn (3, 103) / 1.92149925231934_wp / data refsys (3, 103) / 1 / data alphaiw (:, 3, 103) / & & 84.5082300_wp, 70.8844100_wp, 54.6073800_wp, 36.7023400_wp, & @@ -8440,7 +8440,7 @@ data hcount (4, 103) / 3.00000000000000_wp / data ascale (4, 103) / 1.00000000000000_wp / data refcovcn(4, 103) / 2.47565555572510_wp / - data refcn (4, 103) / 0.00000000000000_wp / ! N/A + data refcn (4, 103) / 2.89576029777527_wp / data refsys (4, 103) / 1 / data alphaiw (:, 4, 103) / & & 47.5131300_wp, 46.1744600_wp, 42.8144500_wp, 34.3869400_wp, & @@ -8463,7 +8463,7 @@ data hcount (5, 103) / 4.00000000000000_wp / data ascale (5, 103) / 1.00000000000000_wp / data refcovcn(5, 103) / 3.21661520004272_wp / - data refcn (5, 103) / 0.00000000000000_wp / ! N/A + data refcn (5, 103) / 3.76441621780396_wp / data refsys (5, 103) / 1 / data alphaiw (:, 5, 103) / & & 242.4220100_wp, 51.7872100_wp, 46.2957100_wp, 36.7861900_wp, & @@ -8486,7 +8486,7 @@ data hcount (6, 103) / 5.00000000000000_wp / data ascale (6, 103) / 1.00000000000000_wp / data refcovcn(6, 103) / 3.99956941604614_wp / - data refcn (6, 103) / 0.00000000000000_wp / ! N/A + data refcn (6, 103) / 4.68083429336548_wp / data refsys (6, 103) / 1 / data alphaiw (:, 6, 103) / & & 143.6356600_wp, 96.0464200_wp, 68.6157000_wp, 45.5604500_wp, & @@ -8509,7 +8509,7 @@ data hcount (7, 103) / 6.00000000000000_wp / data ascale (7, 103) / 1.00000000000000_wp / data refcovcn(7, 103) / 4.77920246124268_wp / - data refcn (7, 103) / 0.00000000000000_wp / ! N/A + data refcn (7, 103) / 5.59392404556274_wp / data refsys (7, 103) / 1 / data alphaiw (:, 7, 103) / & & 176.3109100_wp, 122.3954600_wp, 83.0180800_wp, 51.6133400_wp, & diff --git a/test/unit/test_dftd4.f90 b/test/unit/test_dftd4.f90 index d01fa25f1..48affdc3a 100644 --- a/test/unit/test_dftd4.f90 +++ b/test/unit/test_dftd4.f90 @@ -421,7 +421,7 @@ subroutine test_tpsshd4atm_amf3(error) & s6 = 1.0_wp, s9 = 1.0_wp, alp = 16.0_wp, & & s8 = 1.85897750_wp, a1 = 0.44286966_wp, a2 = 4.60230534_wp) - real(wp), parameter :: ref = -2.0265307606391596E-003_wp ! TODO: Update EEQ + real(wp), parameter :: ref = -2.3289809765967293E-003_wp integer, parameter :: nat = 4 integer, parameter :: num(nat) = [95, 9, 9, 9] @@ -433,8 +433,13 @@ subroutine test_tpsshd4atm_amf3(error) & [3, nat]) call new(mol, num, xyz) + call test_dftd4_gen(error, mol, param, ref) + if (allocated(error)) return + call test_numgrad(error, mol, param) + if (allocated(error)) return + call test_numsigma(error, mol, param) end subroutine test_tpsshd4atm_amf3 @@ -500,7 +505,7 @@ subroutine test_actinides(error) & s6 = 1.0_wp, s9 = 0.0_wp, alp = 16.0_wp, & & s8 = 0.95948085_wp, a1 = 0.38574991_wp, a2 = 4.80688534_wp) - real(wp), parameter :: ref = -0.17135234612941966_wp ! TODO: Update EEQ + real(wp), parameter :: ref = -0.17450871973102888_wp integer, parameter :: nat = 17 integer, parameter :: num(nat) = [&