change input files in tests and examples (tool->post)

issp-center-dev · Aug 5, 2024 · bf03ba9 · bf03ba9
1 parent f44e9d4
commit bf03ba9
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Showing 15 changed files with 70 additions and 46 deletions.
diff --git a/examples/chain_hubbardI/dmft.ini b/examples/chain_hubbardI/dmft.ini
@@ -19,12 +19,15 @@ name = TRIQS/hubbard-I
 [control]
 max_step = 2
 
-[tool]
+[post]
 broadening = 0.1
-nnode = 2
 knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0)]
 nk_line = 100
+
+[post.anacont]
 omega_max =7.0
 omega_min =-7.0
 Nomega = 400
+
+[post.check]
 omega_check = 10.0
diff --git a/examples/chain_hubbardI/run.sh b/examples/chain_hubbardI/run.sh
@@ -9,7 +9,8 @@
 check_command dcore_pre
 check_command dcore
 check_command dcore_check
-check_command dcore_post
+check_command dcore_anacont
+check_command dcore_spectrum
 
 # set NUM_PROC=1 if not defined
 set_num_proc
@@ -35,9 +36,12 @@ dcore --np $NUM_PROC $ini || exit
 echo "running dcore_check..."
 dcore_check $ini || exit
 
-echo "running dcore_post..."
-dcore_post --np $NUM_PROC $ini || exit
+echo "running dcore_anacont..."
+dcore_anacont $ini || exit
+
+echo "running dcore_spectrum..."
+dcore_spectrum --np $NUM_PROC $ini || exit
 
 echo "plotting akw..."
 cd ..
-gnuplot test_akw.gp
+gnuplot test_akw.gp
diff --git a/examples/chain_hubbardI_so/dmft.ini b/examples/chain_hubbardI_so/dmft.ini
@@ -20,12 +20,15 @@ name = TRIQS/hubbard-I
 [control]
 max_step = 2
 
-[tool]
+[post.spectrum]
 broadening = 0.1
-nnode = 2
 knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0)]
 nk_line = 100
+
+[post.anacont]
 omega_max =7.0
 omega_min =-7.0
 Nomega = 400
+
+[post.check]
 omega_check = 10.0
diff --git a/examples/chain_hubbardI_so/run.sh b/examples/chain_hubbardI_so/run.sh
@@ -9,7 +9,8 @@
 check_command dcore_pre
 check_command dcore
 check_command dcore_check
-check_command dcore_post
+check_command dcore_anacont
+check_command dcore_spectrum
 
 # set NUM_PROC=1 if not defined
 set_num_proc
@@ -35,9 +36,12 @@ dcore --np $NUM_PROC $ini || exit
 echo "running dcore_check..."
 dcore_check $ini || exit
 
-echo "running dcore_post..."
-dcore_post --np $NUM_PROC $ini || exit
+echo "running dcore_anacont..."
+dcore_anacont $ini || exit
+
+echo "running dcore_spectrum..."
+dcore_spectrum --np $NUM_PROC $ini || exit
 
 echo "plotting akw..."
 cd ..
-gnuplot test_akw.gp
+gnuplot test_akw.gp
diff --git a/examples/spin_orbit/run.sh b/examples/spin_orbit/run.sh
@@ -9,7 +9,8 @@
 check_command dcore_pre
 check_command dcore
 check_command dcore_check
-check_command dcore_post
+check_command dcore_anacont
+check_command dcore_spectrum
 
 # set NUM_PROC=1 if not defined
 set_num_proc
@@ -70,8 +71,11 @@ dcore --np $NUM_PROC $ini || exit
 echo "running dcore_check..."
 dcore_check $ini || exit
 
-echo "running dcore_post..."
-dcore_post --np $NUM_PROC $ini || exit
+echo "running dcore_anacont..."
+dcore_anacont $ini || exit
+
+echo "running dcore_spectrum..."
+dcore_spectrum --np $NUM_PROC $ini || exit
 
 echo "plotting sigma..."
 gnuplot ../sigma_so.plt

diff --git a/examples/spin_orbit/square_2orb.ini b/examples/spin_orbit/square_2orb.ini
@@ -25,10 +25,12 @@ max_step = 2
 sigma_mix = 0.5
 converge_tol = 1e-5
 
-[tool]
+[post.spectrum]
 knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
 nk_line = 100
+broadening = 0.1
+
+[post.anacont]
 omega_max = 6.0
 omega_min = -6.0
 Nomega = 401
-broadening = 0.1
diff --git a/examples/spin_orbit/square_2orb_so.ini b/examples/spin_orbit/square_2orb_so.ini
@@ -26,10 +26,12 @@ max_step = 2
 sigma_mix = 0.5
 converge_tol = 1e-5
 
-[tool]
+[post.spectrum]
 knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
 nk_line = 100
+broadening = 0.1
+
+[post.anacont]
 omega_max = 6.0
 omega_min = -6.0
 Nomega = 401
-broadening = 0.1
diff --git a/examples/square/dmft_square.ini b/examples/square/dmft_square.ini
@@ -21,10 +21,12 @@ name = TRIQS/hubbard-I
 max_step = 5
 sigma_mix = 1.0
 
-[tool]
+[post.spectrum]
 broadening = 0.4
 knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
 nk_line = 100
+
+[post.anacont]
 omega_max =6.0
 omega_min =-5.0
 Nomega = 400
diff --git a/examples/square/run.sh b/examples/square/run.sh
@@ -9,7 +9,8 @@
 check_command dcore_pre
 check_command dcore
 check_command dcore_check
-check_command dcore_post
+check_command dcore_anacont
+check_command dcore_spectrum
 
 # set NUM_PROC=1 if not defined
 set_num_proc
@@ -35,5 +36,11 @@ dcore --np $NUM_PROC $ini || exit
 echo "running dcore_check..."
 dcore_check $ini || exit
 
+echo "running dcore_anacont..."
+dcore_anacont $ini || exit
+
+echo "running dcore_spectrum..."
+dcore_spectrum --np $NUM_PROC $ini || exit
+
 echo "running dcore_post..."
 dcore_post --np $NUM_PROC $ini || exit
diff --git a/examples/t2g_bethe/dmft_bethe.ini b/examples/t2g_bethe/dmft_bethe.ini
@@ -24,7 +24,7 @@ max_step = 40
 sigma_mix = 1.0
 restart = False
 
-[tool]
+[post.anacont]
 omega_max = 15.0
 omega_min =-15.0
 Nomega = 100
diff --git a/tests/non-mpi/hphi/hphi.ini b/tests/non-mpi/hphi/hphi.ini
@@ -27,11 +27,3 @@ max_step = 1
 sigma_mix = 1.0
 # time_reversal = True
 converge_tol = 1e-5
-
-# [tool]
-# broadening = 0.4
-# knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
-# nk_line = 100
-# omega_max =6.0
-# omega_min =-5.0
-# Nomega = 400
diff --git a/tests/non-mpi/pre_respack/dmft.ini b/tests/non-mpi/pre_respack/dmft.ini
@@ -21,12 +21,15 @@ name = TRIQS/hubbard-I
 [control]
 max_step = 2
 
-[tool]
+[post.spectrum]
 broadening = 0.1
-nnode = 2
 knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0)]
 nk_line = 100
+
+[post.anacont]
 omega_max =7.0
 omega_min =-7.0
 Nomega = 400
+
+[post.check]
 omega_check = 10.0
diff --git a/tests/non-mpi/w90_two_orb/dmft_square.ini b/tests/non-mpi/w90_two_orb/dmft_square.ini
@@ -20,18 +20,15 @@ name = null
 [control]
 max_step = 1
 
-[tool]
-knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
-
 [post]
-omega_max = 6.0
-omega_min = -6.0
-Nomega = 21
 
 [post.anacont]
 solver = pade
 show_result = false
 save_result = false
+omega_max = 6.0
+omega_min = -6.0
+Nomega = 21
 
 [post.anacont.pade]
 n_min = 2
@@ -46,7 +43,6 @@ n_tail = 5
 n_sv = 10
 lambda = 1e-5
 
-
 [post.spectrum]
 knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
 nk_line = 10

diff --git a/tests/non-mpi/wannier90_multi_shells/test_wannier90_multi_shells.py b/tests/non-mpi/wannier90_multi_shells/test_wannier90_multi_shells.py
@@ -44,10 +44,11 @@ def _write_ini(file, spin_orbit, nso_corr_sh, nf, beta, n_iw, nk1, nk2, Lambda,
 max_step = 1
 sigma_mix = 0.0
 initial_self_energy = Sigma.txt
+'''
 
-[tool]
-Lambda_IR = {Lambda}
-cutoff_IR = {cutoff}'''
+# [tool]
+# Lambda_IR = {Lambda}
+# cutoff_IR = {cutoff}'''
 
     with open(file, 'w') as f:
         print(ini_str, file=f)
@@ -126,4 +127,4 @@ def test_square(nso_corr_sh, spin_orbit, request):
                 y = Sigma_iw_sh[ish][bname].data
                 assert_allclose(x, y)
 
-    os.chdir(org_dir)
+    os.chdir(org_dir)
diff --git a/tests/non-mpi/wannier90_multi_shells_inequiv/test_wannier90_multi_shells_inequiv.py b/tests/non-mpi/wannier90_multi_shells_inequiv/test_wannier90_multi_shells_inequiv.py
@@ -44,10 +44,11 @@ def _write_ini(file, spin_orbit, n_corr_sh, nf, beta, n_iw, nk1, nk2, Lambda, cu
 max_step = 1
 sigma_mix = 0.0
 initial_self_energy = Sigma.txt
+'''
 
-[tool]
-Lambda_IR = {Lambda}
-cutoff_IR = {cutoff}'''
+# [tool]
+# Lambda_IR = {Lambda}
+# cutoff_IR = {cutoff}'''
 
     with open(file, 'w') as f:
         print(ini_str, file=f)