added missing block data statement

also some adjustments for Travis-CI

.travis.yml

@@ -1,9 +1,9 @@
-sudo: false
 os: linux
 dist: bionic
 
 language: python
-python: 3.7
+python:
+- 3.7
 
 addons:
   apt:
@@ -19,7 +19,7 @@ addons:
      - lapack
      - ninja
 
-matrix:
+jobs:
   include:
   - os: osx
     env: FC=gfortran

MAKE/xtb4stda.objs

@@ -24,6 +24,7 @@ OBJS2 := asym.o\
          axis3.o\
          axis.o\
          blckmgs.o\
+         block.o\
          blowsy.o\
          cm5.o\
          copyc6.o\

README.md

@@ -1,5 +1,7 @@
 # sTDA-xTB for ground state calculations
 
+[![Build Status](https://travis-ci.com/awvwgk/xtb4stda.svg?token=yzpXvE5TNZZohvsKGgur&branch=master)](https://travis-ci.com/awvwgk/xtb4stda)
+
 This project provides `xtb4stda`, a program to calculate the ground state with
 sTDA-xTB to be used in further [`stda`](https://github.com/grimme-lab/stda)
 calculations.

src/block.f

@@ -0,0 +1,123 @@
+      BLOCK DATA
+      implicit none
+      include 'aoelementcommon.fh'
+c pauling EN's 
+      data en/ 2.200,3.000,0.980,1.570,2.040,2.550,3.040,3.440,3.980
+     .        ,4.500,0.930,1.310,1.610,1.900,2.190,2.580,3.160,3.500
+     .        ,0.820,1.000,1.360,1.540,1.630,1.660,1.550,1.830,1.880
+     .        ,1.910,1.900,1.650,1.810,2.010,2.180,2.550,2.960,3.000
+     .        ,0.820,0.950,1.220,1.330,1.600,2.160,1.900,2.200,2.280
+     .        ,2.200,1.930,1.690,1.780,1.960,2.050,2.100,2.660,2.600
+     .,0.79,0.89,1.10,1.12,1.13,1.14,1.15,1.17,1.18,1.20,1.21,1.22
+     .,1.23,1.24,1.25,1.26,1.27,1.3,1.5,2.36,1.9,2.2,2.20,2.28,2.54
+     .,2.00,1.62,2.33,2.02,2.0,2.2,2.2,8*1.5/
+
+c D3 radii      
+      data radaes/
+     . 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865,
+     . 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527,
+     . 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820,
+     . 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730,
+     . 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923,
+     . 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188,
+     . 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349,
+     . 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216,
+     . 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717,
+     . 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967,
+     . 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625,
+     . 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657,
+     . 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833,
+     . 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098,
+     . 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878,
+     . 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790,
+     . 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584,
+     . 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289,
+     . 3.82984466, 3.85504098, 3.88023730, 3.90543362 /
+
+cSemiempirical Evaluation of the GlobalHardness of the Atoms of 103
+cElementsof the Periodic Table Using the MostProbable Radii as their Size
+cDescriptors
+cDULAL C. GHOSH, NAZMUL ISLAM
+c2009 in Wiley InterScience (www.interscience.wiley.com).DOI 10.1002/qua.22202
+c values in the paper multiplied by two because (ii:ii)=(IP-EA)=d^2 E/dN^2 but the hardness
+c definition they use is 1/2d^2 E/dN^2 (in Eh)
+      data gam/
+     .0.47259288,0.92203391,0.17452888,0.25700733,0.33949086,0.42195412,
+     .0.50438193,0.58691863,0.66931351,0.75191607,0.17964105,0.22157276,
+     .0.26348578,0.30539645,0.34734014,0.38924725,0.43115670,0.47308269,
+     .0.17105469,0.20276244,0.21007322,0.21739647,0.22471039,0.23201501,
+     .0.23933969,0.24665638,0.25398255,0.26128863,0.26859476,0.27592565,
+     .0.30762999,0.33931580,0.37235985,0.40273549,0.43445776,0.46611708,
+     .0.15585079,0.18649324,0.19356210,0.20063311,0.20770522,0.21477254,
+     .0.22184614,0.22891872,0.23598621,0.24305612,0.25013018,0.25719937,
+     .0.28784780,0.31848673,0.34912431,0.37976593,0.41040808,0.44105777,
+     .0.05019332,0.06762570,0.08504445,0.10247736,0.11991105,0.13732772,
+     .0.15476297,0.17218265,0.18961288,0.20704760,0.22446752,0.24189645,
+     .0.25932503,0.27676094,0.29418231,0.31159587,0.32902274,0.34592298,
+     .0.36388048,0.38130586,0.39877476,0.41614298,0.43364510,0.45104014,
+     .0.46848986,0.48584550,0.12526730,0.14268677,0.16011615,0.17755889,
+     .0.19497557,0.21240778,0.07263525,0.09422158,0.09920295,0.10418621,
+     .0.14235633,0.16394294,0.18551941,0.22370139 /
+
+c     data gam3/
+c    .-0.02448,0.178614,0.194034,0.154068,0.173892,0.16716,0.156306, 
+c    .0.161466,0.163314,0.170862,0.256128,0.18906,0.146310,0.136686,
+c    .0.123558,0.122070,0.119424,0.115368,0.175938,0.152214,0.24030,
+c    .0.204654,0.186552,0.178824,0.174474,0.205038,0.188772,0.180462,
+c    .0.180354,0.176508,0.158250,0.139212,0.131868,0.119712,0.115476,
+c    .0.108444,0.091032,0.07698,0.102642,0.095346,0.088266,0.086364,
+c    .0.085254,0.088242,0.087774,0.088470,0.091314,0.090372,0.110862,
+c    .0.093588,0.079908,0.074082,0.069342,0.064638,0.077826,0.0590214,
+c    .0.073614,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,
+c    .0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,
+c    .0.000000,0.085236,0.07782,0.074112,0.07206,0.070188,0.069246,
+c    .0.072042,0.07038,0.072570,0.108096,0.084150,0.070350,0.06954,
+c    .0.064866,0.0596874,0.000000,0.000000,0.000000,0.000000,0.000000,
+c    .0.000000,0.000000,0.000000 /
+
+c     data kcnat/
+c    . 0.15d0,0.15d0,
+c    . 0.0d0,0.0d0,0.0d0,0.15d0,0.15d0,0.15d0,0.05d0,0.0d0,              ! 2-10
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, 0.0d0, 0.20d0, 0.0d0,              ! 11-18
+c    . 0.0d0,0.0d0,                                                      ! 19-20
+c    . 1.5d0,1.5d0,0.0d0,0.0d0,0.0d0, 0.0d0, 0.0d0, 0.0d0,-0.1d0, 0.0d0, ! 21-30
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.2d0, 0.0d0,                             ! 31-36 
+c    . 0.0d0,0.0d0,                                                      ! 37-38
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, ! 39-48
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.1d0, 0.0d0,                             ! 49-54 
+c    . 0.0d0,0.0d0,                                                      ! 55-56
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, ! 57-71
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,                                          ! 57-71
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, ! 72-80
+c    . 0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, 0.0d0,                             ! 81-86 
+c    . 8*0.0d0  /
+
+C COVALENT RADII
+C based on "Atomic Radii of the Elements," M. Mantina, R. Valero, C. J. Cramer, and D. G. Truhlar,
+C in CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011),
+C edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50;
+C corrected Nov. 17, 2010 for the 92nd edition.
+
+      data rad /
+     .0.32D0,0.37D0,1.30D0,0.99D0,0.84D0,0.75D0,0.71D0,0.64D0,0.60D0,
+     .0.62D0,1.60D0,1.40D0,1.24D0,1.14D0,1.09D0,1.04D0,1.00D0,1.01D0,
+     .2.00D0,1.74D0,1.59D0,1.48D0,1.44D0,1.30D0,1.29D0,1.24D0,1.18D0,
+     .1.17D0,1.22D0,1.20D0,1.23D0,1.20D0,1.20D0,1.18D0,1.17D0,1.16D0,
+     .2.15D0,1.90D0,1.76D0,1.64D0,1.56D0,1.46D0,1.38D0,1.36D0,1.34D0,
+     .1.30D0,1.36D0,1.40D0,1.42D0,1.40D0,1.40D0,1.37D0,1.36D0,1.36D0,
+     .2.38D0,2.06D0,1.94D0,1.84D0,1.90D0,1.88D0,1.86D0,1.85D0,1.83D0,
+     .1.82D0,1.81D0,1.80D0,1.79D0,1.77D0,1.77D0,1.78D0,1.74D0,1.64D0,
+     .1.58D0,1.50D0,1.41D0,1.36D0,1.32D0,1.30D0,1.30D0,1.32D0,1.44D0,
+     .1.45D0,1.50D0,1.42D0,1.48D0,1.46D0,2.42D0,2.11D0,2.01D0,1.90D0,
+     .1.84D0,1.83D0,1.80D0,1.80D0 /
+
+      data    cnval   /  ! normal CN used in CN dep. AES damping
+     & 1,                                                             1,
+     & 1, 2,                                           3, 3, 3, 2, 1, 1,
+     & 1, 2,                                           3, 3, 3, 3, 1, 1,
+     & 1, 2, 4,          4, 6, 6, 6, 6, 6, 4, 4,  2,   3, 3, 3, 3, 1, 1,
+     & 1, 2, 4,          4, 6, 6, 6, 6, 6, 4, 4,  2,   3, 3, 3, 3, 1, 1,
+     & 1, 2, 4,14*6,     4, 6, 6, 6, 6, 6, 4, 4,  2,   3, 3, 3, 3, 1, 1,
+     & 8*0 /
+
+      end

src/meson.build

@@ -4,6 +4,7 @@ srcs += files('axis2.f')
 srcs += files('axis3.f')
 srcs += files('axis.f')
 srcs += files('blckmgs.f90')
+srcs += files('block.f')
 srcs += files('blowsy.f')
 srcs += files('cm5.f')
 srcs += files('copyc6.f')