CASINO manual - Theory of Condensed Matter

More documents

Recommendations

Info

Impose electron-nucleus cusp (0=NO; 1=YES) 0 Expansion order 6 Spin-dep params (0->u=d; 1->u/=d) 0 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 0 Parameter values ; Optimizable (0=NO; 1=YES) END SET 2 END CHI TERM START F TERM Number of sets; labelling (1->atom in s cell; 2->atom in p cell; 3->species) 2 1 START SET 1 Number of atoms in set 1 Labels of the atoms in this set 1 Prevent duplication of u term (0=NO; 1=YES) 0 Prevent duplication of chi term (0=NO; 1=YES) 0 Electron-nucleus expansion order 2 Electron-electron expansion order 2 Spin-dep params (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 0 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 0 Parameter values ; Optimizable (0=NO; 1=YES) END SET 1 START SET 2 Number of atoms in set 4 Labels of the atoms in this set 2 3 4 5 Prevent duplication of u term (0=NO; 1=YES) 0 Prevent duplication of chi term (0=NO; 1=YES) 0 Electron-nucleus expansion order 2 Electron-electron expansion order 2 Spin-dep params (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 0 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 0 Parameter values ; Optimizable (0=NO; 1=YES) END SET 2 END F TERM END JASTROW There are two additional terms which may be of benefit in periodic systems: START P TERM Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 1 Number of simulation-cell G-vectors (NB, cannot have both G & -G) 6 G-vector (in terms of rec latt vects) ; label 0 0 -1 1 0 -1 0 1 60
-1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Parameter value ; Optimizable (0=NO; 1=YES) END P TERM START Q TERM Spin dep (0->u=d; 1->u/=d) 0 Number of primitive-cell G-vectors (NB, cannot have both G & -G) 10 G-vector (in terms of rec latt vects) ; label 0 -1 1 -2 -1 1 0 -2 -1 0 1 -2 1 1 1 -1 -1 0 0 1 0 0 -1 1 0 -1 0 1 1 1 2 2 2 1 1 2 1 2 1 2 Parameter value ; Optimizable (0=NO; 1=YES) END Q TERM An alternative to the above u term is the so-called RPA form, whose syntax is as follows. Notice that only one of the possible forms of u may be present in correlation.data. The use of the u RPA term is not recommended in practice: lower energies and variances can be achieved using the standard u term. START U_RPA TERM Number of sets 1 START SET 1 Spherical harmonic l,m 0 0 Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 1 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 1 Parameter values ; Optimizable (0=NO; 1=YES) END SET 1 END U_RPA TERM In homogeneous systems, a three-body W term can also be included: START W TERM Number of sets 1 START SET 1 Spherical harmonic l,m 0 0 Expansion order N_w 6 Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 0 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 1 Parameter values ; Optimizable (0=NO; 1=YES) END SET 1 END W TERM Alternatively, a more general three-body H term exists: START H TERM Number of sets 61
Page 1 and 2:
CASINO User’s Guide Version 2.13
Page 3 and 4:
8.6 GAUSSIAN94/98/03/09 . . . . . .
Page 5 and 6:
29.2 Fourier transformation of CASI
Page 7 and 8:
1 Introduction casino is a computer
Page 9 and 10:
3.2 Legal stuff casino is given awa
Page 11 and 12:
- Grossman-Mitas DMC-DFT molecular
Page 13 and 14:
Your defined setup can then be perm
Page 15 and 16: - : perform compilation (default).
Page 17 and 18: 6 Introductory user’s guide: how
Page 19 and 20: ATOM BASIS TYPE The basis used to r
Page 21 and 22: ENVMC v0.60: Script to extract VMC
Page 23 and 24: Std. err. in the mean DMC energy (a
Page 25 and 26: Jastrow factor from each cycle of t
Page 27 and 28: V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
Page 29 and 30: the energy becomes roughly constant
Page 31 and 32: many cores, time limits etc, which
Page 33 and 34: Set the verbosity level of the mach
Page 35 and 36: 6.7 How to run coupled DFT-DMC mole
Page 37 and 38: unqmcmd --startqmc=M Start the chai
Page 39 and 40: config.out This is the name under w
Page 41 and 42: ‘slater-type’: use Slater-type
Page 43 and 44: CUSTOM SPAIR DEP (Block) This input
Page 45 and 46: initial configurations come from DM
Page 47 and 48: DTDMC (Real) Time step for DMC run
Page 49 and 50: FORCES INFO (Integer) Controls the
Page 51 and 52: nucleus is assumed to lie at the or
Page 53 and 54: MOVIECELLS (Logical) If F then casi
Page 55 and 56: OPT MAXITER (Integer) Largest permi
Page 57 and 58: of G vectors and discards all those
Page 59 and 60: half a million cores, it may be des
Page 61 and 62: VM REWEIGHT (Logical) If vm reweigh
Page 63 and 64: default this is 0 hartree. It shoul
Page 65: A very detailed specification of th
Page 69 and 70: cusp conditions; otherwise, only th
Page 71 and 72: Detailed information about each of
Page 73 and 74: |k| (outermost). Hence one can spec
Page 75 and 76: large and the wave function is near
Page 77 and 78: R(i) in atomic units 0.000000000000
Page 79 and 80: 2. The charge-density Fourier coeff
Page 81 and 82: c_767: [ 996 ] ... Compressed expan
Page 83 and 84: valence charges for each atom %%%%%
Page 85 and 86: 1988). This can be found online. An
Page 87 and 88: 1.3813695578425E+00 1.3957621401173
Page 89 and 90: PWSCF Method: DFT DFT Functional: u
Page 91 and 92: 0.125203784849961E-01 0.13042462855
Page 93 and 94: 3.3000000000000E+00 2.0000000000000
Page 95 and 96: Potential Number of grid points 200
Page 97 and 98: 9. Clearly, the total number of pos
Page 99 and 100: EBEST (DMC only) Best estimate of t
Page 101 and 102: Use G-vector set 1 Number of sets 2
Page 103 and 104: 1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
Page 105 and 106: total weight must always be include
Page 107 and 108: The exporter does not currently wor
Page 109 and 110: 8.4.2 Generating gwfn.data files wi
Page 111 and 112: After successfully running properti
Page 113 and 114: % mv Test.FChk dna.Fchk run gaussia
Page 115 and 116: • By default, gaussian uses spin
Page 117 and 118:
Routine Purpose qmc write Writes th
Page 119 and 120:
not the case the defaults can be ch
Page 121 and 122:
8.10 TURBOMOLE Website: www.turbomo
Page 123 and 124:
• crysgen06/09, crystaltoqmc: The
Page 125 and 126:
• quickblock: Simple reblocking u
Page 127 and 128:
• In Movie Settings choose Trajec
Page 129 and 130:
the move rejection probability is h
Page 131 and 132:
This leads to the single-electron d
Page 133 and 134:
In the UNR [19] scheme the modified
Page 135 and 136:
13.7 Evaluating expectation values
Page 137 and 138:
Population-control catastrophes sho
Page 139 and 140:
where u k has the periodicity of th
Page 141 and 142:
Although the constraint equations a
Page 143 and 144:
18 Wave-function updating Consider
Page 145 and 146:
19.2 Evaluating the nonlocal pseudo
Page 147 and 148:
of a unit point charge at r j in ev
Page 149 and 150:
19.4.3 1D Coulomb interaction Coulo
Page 151 and 152:
To investigate whether the extrapol
Page 153 and 154:
correlations, such as might be enco
Page 155 and 156:
where n is the order of the expansi
Page 157 and 158:
terms by definition, and it can be
Page 159 and 160:
which is therefore independent of r
Page 161 and 162:
where the local energy, E L , is E
Page 163 and 164:
Another variant of variance minimiz
Page 165 and 166:
The energy minimization method used
Page 167 and 168:
valid. The first problem, which ari
Page 169 and 170:
• Is emin min energy too high? Th
Page 171 and 172:
It may be activated by setting vmc
Page 173 and 174:
that the number of configuration mo
Page 175 and 176:
• It is possible to use blip orbi
Page 177 and 178:
0.5 0.5 0.0 particle 1 det 1 : 9 or
Page 179 and 180:
The clearup twistav script can be u
Page 181 and 182:
In the infinite system limit, the s
Page 183 and 184:
Note that this has the k −2 diver
Page 185 and 186:
• The effective time step, Eq. (3
Page 187 and 188:
1 2 H He 1.00794 4.00260 3 4 5 6 7
Page 189 and 190:
and the Dirac delta function is δ(
Page 191 and 192:
33.2.2 Atomic densities K eywords:
Page 193 and 194:
The spin-density matrix is a two-by
Page 195 and 196:
33.3.3 Homogeneous and isotropic sy
Page 197 and 198:
33.4 Structure factor and spherical
Page 199 and 200:
33.5 One-body density matrix, two-b
Page 201 and 202:
[ where the approximation ρ (1)T
Page 203 and 204:
The figure shows the localization l
Page 205 and 206:
with F HFT mix = − F P mix = −
Page 207 and 208:
The input keyword to activate the c
Page 209 and 210:
To each walker r j , we assign a li
Page 211 and 212:
37 Magnetic fields and the fixed-ph
Page 213 and 214:
38 Analysis of the performance of C
Page 215 and 216:
the orbitals, α = 2 [11]. The use
Page 217 and 218:
39.2 Implementation basics and perf
Page 219 and 220:
• Use ‘endif’ and ‘enddo’
Page 221 and 222:
• Evidence of testing on serial a
Page 223 and 224:
B Appendix 2: Automatic testing of
Page 225 and 226:
• Delete any eepot.data and densi
Page 227 and 228:
* "Generic" CASINO_ARCHs are intend
Page 229 and 230:
- ‘head -n 1 /etc/redhat-release
Page 231 and 232:
for a single job in an ensemble of
Page 233 and 234:
inary executable. CASINO does not r
Page 235 and 236:
otherwise. The following tags are o
Page 237 and 238:
[2] V.R. Saunders, R. Dovesi, C. Ro
Page 239 and 240:
[50] W. Janke, Statistical Analysis
show all

CASINO manual - Theory of Condensed Matter

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?