Deploy docs to v4.0.0 by GitHub Actions triggered by 50eb627

v4.0.0/.buildinfo

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+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: c2acb02f0899c5d6ed6eb4556cc31332
+tags: 645f666f9bcd5a90fca523b33c5a78b7

v4.0.0/_downloads/00c8a87a9b06604eae86356032d591d3/srvo3_openmx.ini

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+[model]
+lattice = wannier90
+seedname = srvo3
+nelec = 1.0
+ncor = 1
+norb = 3
+kanamori = [(3.419, 2.315, 0.530)]
+bvec=[(1.627091,0.0,0.0),(0.0,1.627091,0.0),(0.0,0.0,1.627091)]
+
+[system]
+nk0 = 16
+nk1 = 16
+nk2 = 16
+beta = 40.0
+mu = 0.0
+with_dc = True
+perform_tail_fit = True
+fit_max_moment = 8
+fit_min_w = 5.0
+fit_max_w = 19.0
+
+[impurity_solver]
+name = TRIQS/cthyb
+n_cycles{int} = 10000
+n_warmup_cycles{int} = 10000
+length_cycle{int} = 500
+move_double{bool} = True
+
+[control]
+max_step = 8
+
+[post.spectrum]
+broadening = 0.1
+nk_line = 50
+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),(R,0.5,0.5,0.5)]
+
+[post.anacont]
+omega_max =2.0
+omega_min =-2.0
+Nomega = 400
+
+[post.anacont.pade]
+iomega_max = 5.0
+
+[post.check]
+omega_check = 30.0

v4.0.0/_downloads/0d8365707d661033e0421229beeb5ac6/dmft_bethe.ini

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+[model]
+lattice = bethe
+seedname = bethe
+nelec = 1.6
+t = 1.0
+norb = 3
+interaction = kanamori
+kanamori = [(8.0, 5.3333333, 1.33333)]
+nk = 1000
+
+[mpi]
+command = '$MPIRUN -np #'
+
+[system]
+beta = 50.0
+
+[impurity_solver]
+name = TRIQS/cthyb
+n_cycles{int} = 500000
+n_warmup_cycles{int} = 50000
+length_cycle{int} = 50
+move_double{bool} = True
+
+[control]
+max_step = 40
+sigma_mix = 1.0
+restart = False
+
+[tool]
+omega_max = 15.0
+omega_min =-15.0
+Nomega = 100

v4.0.0/_downloads/10fc7c42a65156219ff44a58832511f2/srvo3_respack.ini

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+[model]
+lattice = wannier90
+seedname = srvo3
+nelec = 1.0
+ncor = 1
+norb = 3
+interaction = respack
+bvec=[(1.627091,0.0,0.0),(0.0,1.627091,0.0),(0.0,0.0,1.627091)]
+
+[system]
+nk0 = 16
+nk1 = 16
+nk2 = 16
+beta = 40.0
+mu = 12.572260
+with_dc = True
+perform_tail_fit = True
+fit_max_moment = 8
+fit_min_w = 7.0
+fit_max_w = 18.0
+
+[impurity_solver]
+name = TRIQS/cthyb
+n_cycles{int} = 10000
+n_warmup_cycles{int} = 10000
+length_cycle{int} = 500
+move_double{bool} = True
+
+[control]
+max_step = 8
+
+[post.spectrum]
+broadening = 0.1
+nk_line = 50
+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),(R,0.5,0.5,0.5),(X,0.5,0.0,0.0),]
+
+[post.anacont]
+omega_max =2.0
+omega_min =-2.0
+Nomega = 400
+
+[post.anacont.pade]
+iomega_max = 6.0
+
+[post.check]
+omega_check = 30.0

v4.0.0/_downloads/123b09c7e170e0d3df9d62846503fdcb/scf_srvo3_r.in

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+&CONTROL
+ calculation = 'scf'
+  pseudo_dir = './'
+      prefix = 'srvo3'
+/
+&SYSTEM
+       ibrav = 0
+         nat = 5
+        ntyp = 3
+     ecutwfc = 120.000000
+     ecutrho = 480.000000
+ occupations = 'tetrahedra_opt'
+/
+&ELECTRONS
+ mixing_beta = 0.3
+/
+CELL_PARAMETERS angstrom
+ 3.842500 0.000000 0.000000
+ 0.000000 3.842500 0.000000
+ 0.000000 0.000000 3.842500
+ATOMIC_SPECIES
+ Sr 87.620000 Sr_ONCV_PBE-1.0.upf
+ V 50.941500 V_ONCV_PBE-1.0.upf
+ O 15.999400 O_ONCV_PBE-1.0.upf
+ATOMIC_POSITIONS crystal
+ Sr 0.000000 0.000000 0.000000
+ V 0.500000 0.500000 0.500000
+ O 0.500000 0.000000 0.500000
+ O 0.000000 0.500000 0.500000
+ O 0.500000 0.500000 0.000000
+K_POINTS automatic
+ 8 8 8 0 0 0

v4.0.0/_downloads/14d3cce84048e472e1adf185c76a2cb7/nscf_respack.in

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+&CONTROL
+ calculation = 'nscf'
+  pseudo_dir = './'
+  wf_collect = .true.
+      prefix = 'srvo3'
+/
+&SYSTEM
+       ibrav = 0
+         nat = 5
+        ntyp = 3
+     ecutwfc = 120.000000
+     ecutrho = 480.000000
+ occupations = 'tetrahedra_opt'
+        nbnd = 100
+/
+&ELECTRONS
+/
+CELL_PARAMETERS angstrom
+ 3.842500 0.000000 0.000000
+ 0.000000 3.842500 0.000000
+ 0.000000 0.000000 3.842500
+ATOMIC_SPECIES
+ Sr 87.620000 Sr_ONCV_PBE-1.0.upf
+ V 50.941500 V_ONCV_PBE-1.0.upf
+ O 15.999400 O_ONCV_PBE-1.0.upf
+ATOMIC_POSITIONS crystal
+ Sr 0.000000 0.000000 0.000000
+ V 0.500000 0.500000 0.500000
+ O 0.500000 0.000000 0.500000
+ O 0.000000 0.500000 0.500000
+ O 0.500000 0.500000 0.000000
+K_POINTS automatic
+ 6 6 6 0 0 0

v4.0.0/_downloads/1716d9c448f19ba68a74a1137ed0f742/mk_hr.py

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+from __future__ import print_function
+from datetime import datetime
+from itertools import product
+import numpy
+
+# Size of unit cell
+L = 2
+nrpts = 3**3
+t = 1
+filename = 'cubic_hr.dat'
+
+num_sites = L**3
+
+HamR_full = numpy.zeros([nrpts, num_sites, num_sites])
+irvec = numpy.empty((nrpts, 3), dtype=int)
+pos_in_unit_cell = numpy.array([ [i,j,k] for i, j, k in product(range(2), repeat=3)])
+
+ndgen = numpy.ones((nrpts,), dtype=int)
+
+primitive_vecs = numpy.array([[2, 0, 0], [0, 2, 0], [0, 0, 2]])
+
+for ir, (X, Y, Z) in enumerate(product(range(-1,2), repeat=3)):
+    irvec[ir, :] = (X, Y, Z)
+
+    # <0 |H| R>
+    for i_lsite, i_rsite in product(range(num_sites), repeat=2):
+        pos_lsite = pos_in_unit_cell[i_lsite]
+        pos_rsite = pos_in_unit_cell[i_rsite] + X * primitive_vecs[0] + Y * primitive_vecs[1] + Z * primitive_vecs[2]
+
+        if numpy.sum((pos_lsite - pos_rsite)**2) == 1:
+            HamR_full[ir, i_lsite, i_rsite] = - t
+
+print('Use the following line for input of DCore')
+print('corr_to_inequiv = ', ", ".join([str(numpy.sum(p)%2) for p in pos_in_unit_cell]))
+
+# Write data to *_hr.dat
+with file(filename, 'w') as f:
+    print(datetime.now(), file=f)
+    print(num_sites, file=f)
+    print(nrpts, file=f)
+    for k in range(nrpts):
+        print(ndgen[k], file=f, end=' ')
+        if k % 15 == 14 or k == nrpts - 1:
+            print('', file=f)
+
+    for k in range(nrpts):
+        for j, i in product(range(num_sites), repeat=2):
+            print("{} {} {}  {} {}  {} {}".format(
+                irvec[k, 0], irvec[k, 1], irvec[k, 2],
+                i + 1, j + 1, HamR_full[k, i, j], 0.0), file=f)

v4.0.0/_downloads/20038bb177c668c41dc9aaf6a269b495/dmft_square_pomerol.ini

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+[model]
+seedname = square
+lattice = square
+norb = 1
+nelec = 1.0
+t = -1.0
+kanamori = [(4.0, 0.0, 0.0)]
+nk = 8
+
+[system]
+T = 0.1
+n_iw = 1000
+mu = 2.0
+fix_mu = True
+
+[impurity_solver]
+name = pomerol
+exec_path{str} = pomerol2dcore
+n_bath{int} = 3
+fit_gtol{float} = 1e-6
+
+[control]
+max_step = 100
+sigma_mix = 0.5
+time_reversal = True
+converge_tol = 1e-5
+
+[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