Permalink
Browse files

Fix cubeprop test.

  • Loading branch information...
PeterKraus committed Sep 6, 2018
1 parent 3702dc6 commit 66711d7186dcebe47eaf29add15599d769191e59

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.

This file was deleted.

Oops, something went wrong.
@@ -4,7 +4,6 @@ file(COPY Psi_a_2_2-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_3_1-B2.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_4_3-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_5_1-B1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Psi_a_6_4-A1.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY DUAL.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Da.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
file(COPY Db.cube.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

This file was deleted.

Oops, something went wrong.
View
@@ -11,7 +11,7 @@ set basis cc-pvqz
set df_scf_guess false
set scf_type pk
set cubeprop_tasks ['orbitals','density','frontier_orbitals','dual_descriptor']
set cubeprop_orbitals [1,2,3,4,5]
set cubeprop_orbitals [1,2,3,4,5,6]
set cubic_grid_overage [1.0,1.0,1.0]
set e_convergence 9
set d_convergence 8
@@ -29,6 +29,6 @@ for s in ['Da','Db','Dt','Ds']:
this_cube = '%s.cube' % s
compare_cubes(ref_cube,this_cube,"Comparing %s" % s) #TEST
compare_cubes("Psi_a_5_1-B1.cube.ref","Psi_a_5_1-B1_HOMO.cube", "Comparing HOMO") #TEST
compare_cubes("Psi_a_6_4-A1.cube.ref","Psi_a_6_4-A1_LUMO.cube", "Comparing LUMO") #TEST
compare_cubes("Psi_a_5_1-B1.cube","Psi_a_5_1-B1_HOMO.cube", "Comparing HOMO") #TEST
compare_cubes("Psi_a_6_4-A1.cube","Psi_a_6_4-A1_LUMO.cube", "Comparing LUMO") #TEST
compare_cubes("DUAL.cube.ref","DUAL_6_LUMO-5_HOMO.cube", "Comparing dual descriptor") #TEST

0 comments on commit 66711d7

Please sign in to comment.