Supports cp2k input format for SIRIUS section

cp2k · Mar 20, 2019 · 8430b0f · 8430b0f
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commit 8430b0f
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diff --git a/tests/SIRIUS/regtest-1/Au.inp b/tests/SIRIUS/regtest-1/Au.inp
@@ -2,41 +2,50 @@
   METHOD SIRIUS
   &PW_DFT
     &CONTROL
-      'processing_unit' : 'cpu',
-      'std_evp_solver_type' : 'lapack',
-      'gen_evp_solver_type' : 'lapack',
-      'verbosity' : 1,
-      'cyclic_block_size' : 2,
-      'print_forces' : true,
-      'print_stress' : true,
-      'cyclic block size' : 32
+       PROCESSING_UNIT cpu
+       STD_EVP_SOLVER_TYPE lapack
+       GEN_EVP_SOLVER_TYPE lapack
+       VERBOSITY 1
+       CYCLIC_BLOCK_SIZE 32
     &END CONTROL
-    &PARAMETER
-      'electronic_structure_method' : 'pseudopotential',
-      'xc_functionals' : ['XC_LDA_X', 'XC_LDA_C_PZ'],
-      'smearing_width' : 0.01,
-      'use_symmetry' : true,
-      'num_mag_dims' : 3,
-      'spin_orbit' : true,
-      'gk_cutoff' : 6.0,
-      'pw_cutoff' : 20.00,
-      'energy_tol' : 1e-10,
-      'potential_tol' : 1e-8,
-      'num_dft_iter' : 100,
-      'ngridk' : [2,2,2]
-    &END PARAMETER
-    &SOLVER
-      'tolerance' : 1e-5,
-      'num_steps' : 20,
-      'subspace_size' : 4,
-      'type' : 'davidson',
-      'converge_by_energy' : 1
-    &END SOLVER
+    &PARAMETERS
+       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
+       SMEARING_WIDTH 0.01
+       USE_SYMMETRY true
+       NUM_MAG_DIMS 3
+       SPIN_ORBIT true
+       GK_CUTOFF 6.0
+       PW_CUTOFF 20.00
+       ENERGY_TOL 1e-10
+       POTENTIAL_TOL 1e-8
+       NUM_DFT_ITER 100
+       K_GRID 2 2 2
+    &END PARAMETERS
+    &ITERATIVE_SOLVER
+       ENERGY_TOLERANCE 1e-5
+       NUM_STEPS 20
+       SUBSPACE_SIZE 4
+       TYPE davidson
+       CONVERGE_BY_ENERGY 1
+    &END ITERATIVE_SOLVER
     &MIXER
-      'type' : 'broyden1',
-      'max_history' : 8
+       TYPE broyden1
+       MAX_HISTORY 8
     &END MIXER
   &END PW_DFT
+    &DFT
+      &XC
+         &XC_FUNCTIONAL
+            &LIBXC
+               FUNCTIONAL XC_LDA_X
+            &END LIBXC
+            &LIBXC
+               FUNCTIONAL XC_LDA_C_PZ
+            &END LIBXC
+         &END XC_FUNCTIONAL
+      &END XC
+    &END DFT
+
   &SUBSYS
     &CELL
       A -3.85500000000000000000 0.0 3.85500000000000000000

diff --git a/tests/SIRIUS/regtest-1/Au_GTH.inp b/tests/SIRIUS/regtest-1/Au_GTH.inp
@@ -2,41 +2,51 @@
   METHOD SIRIUS
   &PW_DFT
      &CONTROL
-      "processing_unit" : "cpu",
-      "std_evp_solver_type" : "lapack",
-      "gen_evp_solver_type" : "lapack",
-      "verbosity" : 1,
-      "cyclic_block_size" : 2,
-      "print_forces" : true,
-      "print_stress" : true,
-        "cyclic block size" : 32
+      PROCESSING_UNIT CPU
+      STD_EVP_SOLVER_TYPE LAPACK
+      GEN_EVP_SOLVER_TYPE LAPACK
+      VERBOSITY 1
+      PRINT_FORCES TRUE
+      PRINT_STRESS TRUE
+      CYCLIC BLOCK SIZE 32
      &END CONTROL
      &PARAMETER
-      "electronic_structure_method" : "pseudopotential",
-      "xc_functionals" : ["XC_LDA_X", "XC_LDA_C_PZ"],
-      "smearing_width" : 0.01,
-      "use_symmetry" : true,
-      "num_mag_dims" : 1,
-      "spin_orbit" : false,
-      "gk_cutoff" : 6.0,
-      "pw_cutoff" : 20.00,
-      "energy_tol" : 1e-10,
-      "potential_tol" : 1e-8,
-      "num_dft_iter" : 100,
-      "ngridk" : [2,2,2]
+       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
+       SMEARING_WIDTH 0.01
+       USE_SYMMETRY TRUE
+       NUM_MAG_DIMS 1
+       SPIN_ORBIT false
+       GK_CUTOFF 6.0
+       PW_CUTOFF 20.00
+       ENERGY_TOL 1e-10
+       POTENTIAL_TOL 1e-8
+       NUM_DFT_ITER 100
+       NGRIDK 2 2 2
       &END PARAMETER
      &SOLVER
-     "tolerance" : 1e-5,
-     "num_steps" : 20,
-      "subspace_size" : 4,
-      "type" : "davidson",
-      "converge_by_energy" : 1
+      TOLERANCE 1e-5
+      NUM_STEPS 20
+       SUBSPACE_SIZE 4
+       TYPE DAVIDSON
+       CONVERGE_BY_ENERGY 1
      &END SOLVER
      &MIXER
-      "type" : "broyden1",
-      "max_history" : 8
+       TYPE broyden1
+       MAX_HISTORY 8
      &END MIXER
   &END PW_DFT
+  &DFT
+    &XC
+      &XC_FUNCTIONAL
+        &LIBXC
+           FUNCTIONAL XC_LDA_X
+        &END LIBXC
+        &LIBXC
+          FUNCTIONAL XC_LDA_C_PZ
+        &END LIBXC
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
   &SUBSYS
     &CELL
       A -3.85500000000000000000 0.0 3.85500000000000000000

diff --git a/tests/SIRIUS/regtest-1/Fe.inp b/tests/SIRIUS/regtest-1/Fe.inp
@@ -2,42 +2,50 @@
   METHOD SIRIUS
   &PW_DFT
     &CONTROL
-      'cyclic_block_size' : 16,
-      'processing_unit' : 'cpu',
-      'std_evp_solver_type' : 'lapack',
-      'gen_evp_solver_type' : 'lapack',
-      'verbosity' : 1,
-      'verification' : 0,
-      'print_forces' : true,
-      'print_stress' : true
+      cyclic_block_size 16
+      processing_unit cpu
+      std_evp_solver_type lapack
+      gen_evp_solver_type lapack
+      verbosity 1
+      reduce_gvec true
     &END CONTROL
-    &PARAMETER
-      'electronic_structure_method' : 'pseudopotential',
-      'xc_functionals' : ['XC_LDA_X', 'XC_LDA_C_PZ'],
-      'smearing_width' : 0.02,
-      'use_symmetry' : true,
-      'num_mag_dims' : 1,
-      'gk_cutoff' : 6.0,
-      'pw_cutoff' : 25.00,
-      'energy_tol' : 1e-8,
-      'num_dft_iter' : 100,
-      'ngridk' : [4,4,4],
-      'reduce_gvec': 1
-    &END PARAMETER
-    &SOLVER 
-      'energy_tolerance' : 1e-2,
-      'residual_tolerance' : 1e-6,
-      'num_steps' : 20,
-      'subspace_size' : 4,
-      'type' : 'davidson',
-      'converge_by_energy' : 1
-    &END SOLVER
+    &PARAMETERS
+      electronic_structure_method pseudopotential
+      smearing_width 0.02
+      use_symmetry true
+      num_mag_dims 1
+      gk_cutoff 6.0
+      pw_cutoff 25.00
+      energy_tol 1e-8
+      num_dft_iter 100
+      k_grid 2 2 2
+    &END PARAMETERS
+    &ITERATIVE_SOLVER
+      energy_tolerance 1e-2
+      residual_tolerance 1e-6
+      num_steps 20
+      subspace_size 4
+      type davidson
+      converge_by_energy 1
+    &END ITERATIVE_SOLVER
     &MIXER
-      'beta' : 0.7,
-      'type' : 'broyden1',
-      'max_history' : 8
+      beta 0.7
+      type broyden1
+      max_history 8
     &END MIXER
   &END PW_DFT
+  &DFT
+     &XC
+      &XC_FUNCTIONAL
+        &LIBXC
+          FUNCTIONAL XC_LDA_X
+        &END LIBXC
+        &LIBXC
+          FUNCTIONAL XC_LDA_C_PZ
+        &END LIBXC
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
   &SUBSYS
     &CELL
       ABC 5.5415878223 5.5415878223 5.5415878223

diff --git a/tests/SIRIUS/regtest-1/H2.inp b/tests/SIRIUS/regtest-1/H2.inp
@@ -2,41 +2,52 @@
   METHOD SIRIUS
   &PW_DFT
     &CONTROL
-      'processing_unit' : 'cpu',
-      'std_evp_solver_type' : 'lapack',
-      'gen_evp_solver_type' : 'lapack',
-      'verbosity' : 1,
-      'cyclic_block_size' : 2,
-      'print_forces' : true,
-      'print_stress' : true,
-      'cyclic block size' : 32
+      processing_unit cpu
+      std_evp_solver_type lapack
+      gen_evp_solver_type lapack
+      verbosity 1
+      cyclic_block_size 2
+      print_forces true
+      print_stress true
+      cyclic block size 32
     &END CONTROL
-    &PARAMETER
-      'electronic_structure_method' : 'pseudopotential',
-      'xc_functionals' : ['XC_LDA_X', 'XC_LDA_C_PZ'],
-      'smearing_width' : 0.001,
-      'use_symmetry' : true,
-      'num_mag_dims' : 1,
-      'spin_orbit' : false,
-      'gk_cutoff' : 6.0,
-      'pw_cutoff' : 20.00,
-      'energy_tol' : 1e-10,
-      'potential_tol' : 1e-8,
-      'num_dft_iter' : 100,
-      'ngridk' : [1,1,1]
-    &END PARAMETER
-    &SOLVER
-      'tolerance' : 1e-5,
-      'num_steps' : 20,
-      'subspace_size' : 4,
-      'type' : 'davidson',
-      'converge_by_energy' : 1
-    &END SOLVER
+    &PARAMETERS
+      electronic_structure_method pseudopotential
+      smearing_width 0.001
+      use_symmetry true
+      num_mag_dims 1
+      spin_orbit false
+      gk_cutoff 6.0
+      pw_cutoff 20.00
+      energy_tol 1e-10
+      potential_tol 1e-8
+      num_dft_iter 100
+      ngridk 1 1 1
+    &END PARAMETERS
+    &ITERATIVE_SOLVER
+      tolerance 1e-5
+      num_steps 20
+      subspace_size 4
+      type davidson
+      converge_by_energy 1
+    &END ITERATIVE_SOLVER
     &MIXER
-      'type' : 'broyden1',
-      'max_history' : 8
+      type broyden1
+      max_history 8
     &END MIXER
   &END PW_DFT
+  &DFT
+     &XC
+      &XC_FUNCTIONAL
+        &LIBXC
+          FUNCTIONAL XC_LDA_X
+        &END LIBXC
+        &LIBXC
+          FUNCTIONAL XC_LDA_C_PZ
+        &END LIBXC
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
   &SUBSYS
     &CELL
       A 10.00000000000000000000 0.0 0.00000000000000000000
@@ -54,6 +65,6 @@
   &END SUBSYS
 &END FORCE_EVAL
 &GLOBAL
-  PROJECT H2  
+  PROJECT H2
   PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/SIRIUS/regtest-1/TEST_FILES b/tests/SIRIUS/regtest-1/TEST_FILES
@@ -9,6 +9,6 @@
 # testing global tree creation using single exact potential, the deterministic random number generator
 #   with the standard move types, check i
 # fully test non colinear magnetism with spin orbit coupling
-Au.inp                                      85    1.0E-5           -147.171051899887289
-Fe.inp                                      85    1.0E-5            -253.18124883
+Au.inp                                      85    1.0E-5           -147.17103162
+Fe.inp                                      85    1.0E-5           -253.17958057
 #EOF