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Fixed test : coord(3,12)

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This commit is contained in:
Anthony Scemama 2021-04-20 01:34:11 +02:00
parent 33c5296d4f
commit 728d7bb3ad
1 changed files with 15 additions and 14 deletions
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29
src/test.f90
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@ -18,23 +18,24 @@ subroutine test_write()
integer :: num
double precision :: charge(12)
double precision :: coord(36)
double precision :: coord(3,12)
! parameters to be written
num = 12
charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
0.00000000d0, -1.39250319d0 , 0.00000000d0 , &
1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
-2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
0.00000000d0, -2.47304151d0 , 0.00000000d0 , &
2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
0.00000000d0, 2.47304151d0 , 0.00000000d0 /)
charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
0.00000000d0, -1.39250319d0 , 0.00000000d0 , &
1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
-2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
0.00000000d0, -2.47304151d0 , 0.00000000d0 , &
2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) )
! ================= START OF TEST ===================== !