update to last py2 comp version for triqs2

- added pytest test suite
- adding new DC options
- new read_config system
- various fixes

README.md

@@ -1,4 +1,4 @@
-# soliDMFT 
+# soliDMFT
 This program allows to perform DFT+DMFT ''one-shot'' and CSC
 calculations from h5 archives or VASP input files for multiband systems using
 the TRIQS package, in combination with the CThyb solver and SumkDFT from
@@ -202,6 +202,7 @@ For a 80 atom unit cell 2 nodes are useful, but for a 20 atom unit cell not at a
 
 ## LOCPROJ bug for individual projections:
 
+Example use of LOCPROJ for t2g manifold of SrVO3 (the order of the orbitals seems to be mixed up... this example leads to x^2 -y^2, z^2, yz... )
 In the current version there is some mix up in the mapping between selected orbitals in the INCAR and actual selected in the LOCPROJ. This is 
 what the software does (left side is INCAR, right side is resulting in the LOCPROJ)
 
@@ -212,13 +213,13 @@ what the software does (left side is INCAR, right side is resulting in the LOCPR
 * z2 -> xy
 
 ```
-LOCPROJ = 2 : dxz : Pr 
-LOCPROJ = 2 : dx2-y2 : Pr
-LOCPROJ = 2 : dz2 : Pr 
+LOCPROJ = 2 : dxz : Pr 1
+LOCPROJ = 2 : dx2-y2 : Pr 1
+LOCPROJ = 2 : dz2 : Pr 1
 ```
 However, if the complete d manifold is chosen, the usual VASP order (xy, yz, z2, xz, x2-y2) is obtained in the LOCPROJ. This is done as shown below
 ```
-LOCPROJ = 2 : d : Pr
+LOCPROJ = 2 : d : Pr 1
 ```
 
 ## convergence of projectors with Vasp
@@ -240,6 +241,43 @@ DAV:  31    -0.394760088659E+02    0.39472E-09    0.35516E-13 132366   0.110E-10
 The total energy is lower as well. But more importantly the second calculation produces well converged projectors preserving symmetries way better, with less off-diagonal elements in Gloc, making it way easier for the solver. Always pay attention to rms.
 
 
+## orbital order in the W90 converter
+
+Some interaction Hamiltonians are sensitive to the order of orbitals (i.e. density-density or Slater Hamiltonian), others are invariant under rotations in orbital space (i.e. the Kanamori Hamiltonian).
+For the former class and W90-based DMFT calculations, we need to be careful because the order of W90 (z^2, xz, yz, x^2-y^2, xy) is different from the order expected by TRIQS (xy, yz, z^2, xz, x^2-y^2).
+Therefore, we need to specify the order of orbitals in the projections block (example for Pbnm or P21/n cell, full d shell):
+```
+begin projections
+# site 0
+f=0.5,0.0,0.0:dxy
+f=0.5,0.0,0.0:dyz
+f=0.5,0.0,0.0:dz2
+f=0.5,0.0,0.0:dxz
+f=0.5,0.0,0.0:dx2-y2
+# site 1
+f=0.5,0.0,0.5:dxy
+f=0.5,0.0,0.5:dyz
+f=0.5,0.0,0.5:dz2
+f=0.5,0.0,0.5:dxz
+f=0.5,0.0,0.5:dx2-y2
+# site 2
+f=0.0,0.5,0.0:dxy
+f=0.0,0.5,0.0:dyz
+f=0.0,0.5,0.0:dz2
+f=0.0,0.5,0.0:dxz
+f=0.0,0.5,0.0:dx2-y2
+# site 3
+f=0.0,0.5,0.5:dxy
+f=0.0,0.5,0.5:dyz
+f=0.0,0.5,0.5:dz2
+f=0.0,0.5,0.5:dxz
+f=0.0,0.5,0.5:dx2-y2
+end projections
+```
+Warning: simply using `Fe:dxy,dyz,dz2,dxz,dx2-y2` does not work, VASP/W90 brings the d orbitals back to W90 standard order.
+
+The 45-degree rotation for the sqrt2 x sqrt2 x 2 cell can be ignored because the interaction Hamiltonian is invariant under swapping x^2-y^2 and xy.
+
 
 ## remarks on the Vasp version
 

examples/lno-csc/dmft_config.ini

@@ -6,7 +6,6 @@ plo_cfg = plo.cfg
 n_iter_dmft_first = 5
 n_iter_dmft_per = 1
 n_iter_dmft = 10
-n_iter_dft = 7
 
 block_threshold= 0.0001
 enforce_off_diag = True
@@ -23,7 +22,7 @@ dc = True
 dc_dmft = True
 calc_energies = True
 
-[solver_parameters]
+[solver]
 length_cycle = 200
 n_warmup_cycles = 10000
 n_cycles_tot = 10e+6
@@ -34,6 +33,7 @@ measure_g_tau =True
 measure_density_matrix = True
 
 [dft]
-n_iter = 1
+n_iter = 6
 n_cores = 12
 executable = vasp_std
+mpi_env = local

examples/svo-csc/dmft_config.ini

@@ -3,7 +3,7 @@ seedname = vasp
 csc = True
 plo_cfg = plo.cfg
 
-n_iter_dmft_first = 5
+n_iter_dmft_first = 2
 n_iter_dmft_per = 1
 n_iter_dmft = 10
 
@@ -23,7 +23,7 @@ dc = True
 dc_dmft = True
 calc_energies = True
 
-[solver_parameters]
+[solver]
 length_cycle = 120
 n_warmup_cycles = 10000
 n_cycles_tot = 10e+6
@@ -34,7 +34,7 @@ measure_g_tau =True
 measure_density_matrix = True
 
 [dft]
-n_cores = 36
-n_iter_dft = 6
-#dft_executable = vasp_std
-#mpi_env = local
+n_cores = 12
+n_iter = 6
+executable = vasp_std
+mpi_env = local

examples/svo-one-shot/dmft_config.ini

@@ -12,7 +12,7 @@ J = 0.65
 
 beta = 40
 
-n_iter_dmft = 10
+n_iter_dmft = 2
 
 dc_type = 1
 dc = True
@@ -26,7 +26,7 @@ load_sigma = False
 path_to_sigma = pre/vasp.h5
 load_sigma_iter = 1
 
-[solver_parameters]
+[solver]
 length_cycle = 120
 n_warmup_cycles = 8000
 n_cycles_tot = 10e+6
@@ -37,6 +37,6 @@ measure_g_tau =True
 measure_density_matrix = True
 
 perform_tail_fit = False
-#fit_max_moment = 4
-#fit_min_n = 20
-#fit_max_n = 100
+fit_max_moment = 4
+fit_min_n = 20
+fit_max_n = 100

observables.py

@@ -80,7 +80,7 @@ def _generate_header(general_parameters, sum_k):
         header_basic_mask = '{{:>3}} | {{:>10}} | {{:>{0}}} | {{:>{0}}} | {{:>17}}'.format(number_spaces)
 
         # If magnetic calculation is done create two obs files per imp
-        if general_parameters['magnetic']:
+        if not general_parameters['csc'] and general_parameters['magnetic']:
             for spin in ('up', 'down'):
                 file_name = 'observables_imp{}_{}.dat'.format(iineq, spin)
                 headers[file_name] = header_basic_mask.format('it', 'mu', 'G(beta/2) per orbital',
@@ -213,7 +213,7 @@ def add_dft_values_as_zeroth_iteration(observables, general_parameters, dft_mu,
 
     # for it 0 we just subtract E_DC from E_DFT
     if general_parameters['calc_energies']:
-        observables['E_tot'].append(E_dft - np.sum(dc_per_imp[0] for dc_per_imp in observables['E_DC']))
+        observables['E_tot'].append(E_dft - sum([dc_per_imp[0] for dc_per_imp in observables['E_DC']]))
     else:
         observables['E_tot'].append('none')
 
@@ -389,7 +389,7 @@ def write_obs(observables, sum_k, general_parameters):
                   for iineq in range(sum_k.n_inequiv_shells)]
 
     for icrsh in range(sum_k.n_inequiv_shells):
-        if general_parameters['magnetic']:
+        if not general_parameters['csc'] and general_parameters['magnetic']:
             for spin in ('up', 'down'):
                 line = '{:3d} | '.format(observables['iteration'][-1])
                 line += '{:10.5f} | '.format(observables['mu'][-1])