diff --git a/src/param.F90 b/src/param.F90 index 3a0cbae8..351d4c6d 100644 --- a/src/param.F90 +++ b/src/param.F90 @@ -189,7 +189,8 @@ module param ! jmol colors (http://jmol.sourceforge.net/jscolors/) ! adapted from tessel. - integer, parameter :: JMLcol(3,maxzat0) = reshape((/& + integer, parameter :: JMLcol(3,0:maxzat0) = reshape((/& + 135,206,250, & ! 000 Bq 235,235,235, 207,235,235, 204,128,255, & ! 001-003 H, He, Li 194,255,000, 255,181,181, 108,108,108, & ! 004-006 Be, B, C 048,080,248, 255,013,013, 144,224,080, & ! 007-009 N, O, F @@ -235,7 +236,8 @@ module param /),shape(JMLcol)) !< jmol color definitions ! jmol colors, slightly darker - integer, parameter :: JMLcol2(3,maxzat0) = reshape((/& + integer, parameter :: JMLcol2(3,0:maxzat0) = reshape((/& + 095,166,210, & ! 000 Bq 195,195,195, 157,195,195, 144,680,195, & ! 001-003 H, He, Li 134,195,000, 195,121,121, 084,084,084, & ! 004-006 Be, B, C 000,020,188, 195,000,000, 084,164,020, & ! 007-009 N, O, F @@ -286,8 +288,9 @@ module param ! Fe (26): h.s.=1.52 l.s.=1.32 -> average = 1.42 ! Co (27): h.s.=1.50 l.s.=1.26 -> average = 1.38 ! Elements that do not have radius are assigned 1.50 (CSD). - real*8, parameter :: atmcov0(maxzat0) = (/& + real*8, parameter :: atmcov0(0:maxzat0) = (/& ! 1 2 3 4 5 6 7 8 9 0 + 0.60d0,& ! 0 0.31d0, 0.28d0, 1.28d0, 0.96d0, 0.84d0, 0.73d0, 0.71d0, 0.66d0, 0.57d0, 0.58d0,& ! 1-10 1.66d0, 1.41d0, 1.21d0, 1.11d0, 1.07d0, 1.05d0, 1.02d0, 1.06d0, 2.03d0, 1.76d0,& ! 11-20 1.70d0, 1.60d0, 1.53d0, 1.39d0, 1.50d0, 1.42d0, 1.38d0, 1.24d0, 1.32d0, 1.22d0,& ! 21-30 @@ -301,13 +304,14 @@ module param 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0,& ! 101-110 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 1.50d0, 0.00d0, 0.00d0,& ! 111-120 0.00d0, 0.00d0, 0.00d0/) / bohrtoa ! 121-123 - real*8 :: atmcov(maxzat0) = atmcov0 + real*8 :: atmcov(0:maxzat0) = atmcov0 ! Van der Waals radii follow the CSD: ! From Bondi: http://dx.doi.org/10.1021/j100785a001 ! except H from Rowland and Taylor http://dx.doi.org/10.1021/jp953141 ! Elements that do not have radius are assigned 2.00. - real*8, parameter :: atmvdw0(maxzat0) = (/& + real*8, parameter :: atmvdw0(0:maxzat0) = (/& + 0.60d0,& ! 0 1.09d0, 1.40d0, 1.82d0, 2.00d0, 2.00d0, 1.70d0, 1.55d0, 1.52d0, 1.47d0, 1.54d0,& ! 1-10 2.27d0, 1.73d0, 2.00d0, 2.10d0, 1.80d0, 1.80d0, 1.75d0, 1.88d0, 2.75d0, 2.00d0,& ! 11-20 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 1.63d0, 1.40d0, 1.39d0,& ! 21-30 @@ -321,10 +325,11 @@ module param 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0,& ! 101-1100 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 0.00d0, 0.00d0,& ! 111-118 0.00d0, 0.00d0, 0.00d0/) / bohrtoa ! 119-123 - real*8 :: atmvdw(maxzat0) = atmvdw0 + real*8 :: atmvdw(0:maxzat0) = atmvdw0 ! standard atomic weights - real*8, parameter :: atmass(maxzat0) = (/& + real*8, parameter :: atmass(0:maxzat0) = (/& + 0d0,& ! 0 1.00794d0, 4.002602d0, 6.941d0, 9.012182d0, 10.811d0, 12.0107d0, 14.0067d0, 15.9994d0,& ! 1-8 18.9984032d0, 20.1797d0, 22.989770d0, 24.3050d0, 26.981538d0, 28.0855d0, 30.973761d0, 32.065d0,& ! 9-16 35.453d0, 39.948d0, 39.0983d0, 40.078d0, 44.955910d0, 47.867d0, 50.9415d0, 51.9961d0,& ! 17-24