CASINO manual - Theory of Condensed Matter

More documents

Recommendations

Info

Highest shell angular momentum (s/p/d/f/g... 1/2/3/4/5...) 3 Code for shell types (s/sp/p/d/f... 1/2/3/4/5...) 2 2 2 4 2 2 2 2 4 2 Number of primitive Gaussians in each shell 1 1 1 1 1 1 1 1 1 1 Sequence number of first shell on each centre 1 6 11 Exponents of Gaussian primitives 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 ’Normalized’ contraction coefficients without m-dependent normalization 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 2nd ’normalized’ contraction coefficients (p coeff for sp shells, 0.0 otherwise) 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 Position of each shell (au) 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 MULTIDETERMINANT INFORMATION ---------------------------- GS ORBITAL COEFFICIENTS --------------------------- 7.9927874568142E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8262251738009E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.8480536384432E-03 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.1778950736229E-01 0.0000000000000E+00 EIGENVALUES ----------- k 1 0.00000000 0.00000000 0.00000000 -8.3654527718958E-01-2.0855050412594E-01-2.0855050412594E-01-2.0855050412594E-01 1.1891116371242E-01 1.1891116371242E-01 1.1891116371242E-01 1.6642614221042E-01 4.8905871448045E-01 5.5993323168592E-01 5.5993323168592E-01 7.0605030728642E-01 8.6499950558517E-01 8.6499950558517E-01 8.6499950558517E-01 1.0845740016273E+00 1.0845740016273E+00 1.0845740016273E+00 1.1874293233021E+00 1.1874293233021E+00 1.3682921598936E+00 1.3682921598936E+00 1.3682921598936E+00 1.5285057402088E+00 1.5285057402088E+00 1.5285057402088E+00 3.0863962899448E+00 3.0863962899448E+00 3.0863962899448E+00 3.1999760552302E+00 3.6143223221555E+00 3.6143223221555E+00 3.6143223221555E+00 3.6584331265112E+00 9.0595232556836E+00 9.0998780449430E+00 9.0998780449430E+00 9.0998780449430E+00 9.4963012296477E+00 9.4963012296477E+00 9.4963012296477E+00 9.5221533702082E+00 k 2 -0.30621828 0.30621828 0.30621828 -8.3195540313868E-01-2.4528906228096E-01-2.1458434393753E-01-2.1458434393753E-01 1.2112567282366E-01 1.2873111845318E-01 1.2873111845318E-01 1.9164631417601E-01 5.0097442550864E-01 5.5884325681737E-01 5.5884325681737E-01 6.8605998196272E-01 8.7087516518368E-01 8.7097496240349E-01 8.7097496240349E-01 1.0564198656000E+00 1.0687921848831E+00 1.0687921848831E+00 1.1911137685880E+00 1.1911137685880E+00 80
1.3813695578425E+00 1.3957621401173E+00 1.3957621401173E+00 1.5386574220184E+00 1.5386574220184E+00 1.5619812446828E+00 3.0953070972747E+00 3.1171873104694E+00 3.1171873104694E+00 3.1553855866583E+00 3.6172352384823E+00 3.6172352384823E+00 3.6473503138099E+00 3.7104355682694E+00 9.0295682518751E+00 9.1131656229938E+00 9.1189605126448E+00 9.1189605126448E+00 9.4985126051165E+00 9.4985126051165E+00 9.5096928174714E+00 9.5640262470037E+00 k 3 0.30621828 -0.30621828 0.30621828 Input and output files for this calculation (not read by CASINO) ================================================================================ 7.8.2 pwfn.data file specification The pwfn.data file contains orbitals expanded in a plane-wave basis set. An example is shown below: Si diamond BASIC INFO ---------- Generated by: CASTEP Method: DFT DFT Functional LDA Pseudopotential LDA Trouiller-Martin (1551 coeff) Plane-wave cutoff (au) 7.5 Spin polarized: F Total energy (au per primitive cell) -7.84635517057440 Kinetic energy (au per primitive cell) 3.24780615624099 Local potential energy (au per primitive cell) -1.03508540683458 Nonlocal potential energy (au per primitive cell) 0.144898714904598 Electron-electron energy (au per primitive cell) -1.80295658630558 Ion-ion energy (au per primitive cell) -8.40101804857984 Number of electrons per primitive cell 8 GEOMETRY -------- Number of atoms per primitive cell 2 Atomic numbers and positions of atoms (au) 14 1.2824155389173550 1.2824155389173550 1.2824155389173550 14 -1.2824155389173550 -1.2824155389173550 -1.2824155389173550 Primitive lattice vectors (au) 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 G VECTORS --------- Number of G-vectors 341 81
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 and 66: A very detailed specification of th
Page 67 and 68: -1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
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: 1988). This can be found online. An
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

Create successful ePaper yourself

Delete template?

Save as template?