sirius_interface: adapt to new SIRIUS version

cp2k · Apr 30, 2019 · 4e04721 · 4e04721
1 parent b7fbd04
commit 4e04721
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Showing 5 changed files with 11 additions and 16 deletions.
diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -236,12 +236,12 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
             json_section => section_vals_get_subs_vals(pwdft_section, "parameters")
             IF (ASSOCIATED(json_section)) THEN
                CALL cp_sirius_feel_in_section(sctx, json_section, string("parameters"))
-               CALL section_vals_val_get(json_section, "k_grid", i_vals=kk)
+               CALL section_vals_val_get(json_section, "ngridk", i_vals=kk)
                k_grid(1) = kk(1)
                k_grid(2) = kk(2)
                k_grid(3) = kk(3)
 
-               CALL section_vals_val_get(json_section, "k_shift", i_vals=kk)
+               CALL section_vals_val_get(json_section, "shiftk", i_vals=kk)
                k_shift(1) = kk(1)
                k_shift(2) = kk(2)
                k_shift(3) = kk(3)

diff --git a/tests/SIRIUS/regtest-1/Au.inp b/tests/SIRIUS/regtest-1/Au.inp
@@ -19,7 +19,7 @@
        ENERGY_TOL 1e-10
        POTENTIAL_TOL 1e-8
        NUM_DFT_ITER 100
-       K_GRID 2 2 2
+       NGRIDK 2 2 2
     &END PARAMETERS
     &ITERATIVE_SOLVER
        ENERGY_TOLERANCE 1e-5

diff --git a/tests/SIRIUS/regtest-1/Au_GTH.inp b/tests/SIRIUS/regtest-1/Au_GTH.inp
@@ -6,11 +6,9 @@
       STD_EVP_SOLVER_TYPE LAPACK
       GEN_EVP_SOLVER_TYPE LAPACK
       VERBOSITY 1
-      PRINT_FORCES TRUE
-      PRINT_STRESS TRUE
-      CYCLIC BLOCK SIZE 32
+      CYCLIC_BLOCK_SIZE 32
      &END CONTROL
-     &PARAMETER
+     &PARAMETERS
        ELECTRONIC_STRUCTURE_METHOD  pseudopotential
        SMEARING_WIDTH 0.01
        USE_SYMMETRY TRUE
@@ -22,14 +20,14 @@
        POTENTIAL_TOL 1e-8
        NUM_DFT_ITER 100
        NGRIDK 2 2 2
-      &END PARAMETER
-     &SOLVER
-      TOLERANCE 1e-5
+      &END PARAMETERS
+     &ITERATIVE_SOLVER
+      RESIDUAL_TOLERANCE 1e-5
       NUM_STEPS 20
        SUBSPACE_SIZE 4
        TYPE DAVIDSON
        CONVERGE_BY_ENERGY 1
-     &END SOLVER
+     &END ITERATIVE_SOLVER
      &MIXER
        TYPE broyden1
        MAX_HISTORY 8

diff --git a/tests/SIRIUS/regtest-1/Fe.inp b/tests/SIRIUS/regtest-1/Fe.inp
@@ -18,7 +18,7 @@
       pw_cutoff 25.00
       energy_tol 1e-8
       num_dft_iter 100
-      k_grid 2 2 2
+      ngridk 2 2 2
     &END PARAMETERS
     &ITERATIVE_SOLVER
       energy_tolerance 1e-2

diff --git a/tests/SIRIUS/regtest-1/H2.inp b/tests/SIRIUS/regtest-1/H2.inp
@@ -7,9 +7,6 @@
       gen_evp_solver_type lapack
       verbosity 1
       cyclic_block_size 2
-      print_forces true
-      print_stress true
-      cyclic block size 32
     &END CONTROL
     &PARAMETERS
       electronic_structure_method pseudopotential
@@ -25,7 +22,7 @@
       ngridk 1 1 1
     &END PARAMETERS
     &ITERATIVE_SOLVER
-      tolerance 1e-5
+      residual_tolerance 1e-5
       num_steps 20
       subspace_size 4
       type davidson