CASINO manual - Theory of Condensed Matter

More documents

Recommendations

Info

scripts be written in csh, instead of the standard bash. The resulting batch scripts may have reduced functionality; in particular they do not yet support twist-averaging calcs. MAKE_EXECUTABLE S Non-standard versions of ’make’ available on some machines may not be able to compile CASINO. If this is the case, the need to use an alternative version of make (such as GNU ’gmake’, which definitely works) can be specified by setting the value of the MAKE_EXECUTABLE tag. Merely setting a shell alias make=’gmake’ will not work as the alias is not available to the install script (though the alias might be necessary if you want to compile CASINO by hand, rather than via the install script). ------------------------------------------------------------------------------ II.2. Variable substitution =========================== The variable substitution system in the .arch files is very flexible. In the runtime section, any tag is allowed to depend on any variable, and an appropriate evaluation order will be computed. Together with the use of INTERNAL and USER variables (see below), this enables the .arch system to cater for very complex set-up requirements. II.2.i. List of variables available to automatic-detection tags =============================================================== - &F90& : value of the F90 makefile tag - &CC& : value of the CC makefile tag - &CXX& : value of the CXX makefile tag II.2.ii. List of variables available to run-time tags ===================================================== - &TYPE& : TYPE of the machine (not necessarily as defined in the Makefile section of the .arch file (see below); clusters can be used as workstations, and multi-processor workstations can run in non-MPI mode) - &F90& : value of the F90 makefile tag - &CC& : value of the CC makefile tag - &CXX& : value of the CXX makefile tag - &OUT& : output file name (used for stdout and stderr) - &NPROC& : (TYPE=parallel|cluster only) number of processes to run (per job) - &NNODE& : (TYPE=cluster only) number of physical nodes to use (per job) - &NCORE& : (TYPE=parallel|cluster only) number of CPU cores to reserve (per job) -- this is exactly NNODE*CORES_PER_NODE, and is provided as a (redundant) convenience - &NJOB& : number of simultaneous jobs being run - &NPROC_TOTAL& : number of processes/nodes/cores used in total for all &NNODE_TOTAL& simultaneous jobs &NCORE_TOTAL& - &PPN& : (TYPE=parallel|cluster only) number of processes to run per physical node (per job) - &TPP& : (TYPE=parallel|cluster only) number of threads to run per process - &TPN& : (TYPE=parallel|cluster only) number of threads to run per physical node (per job); this is TPP*PPN - &WALLTIME& : (TYPE=cluster only) wall time limit - &SCRIPT& : (TYPE=cluster only) submission script - &BINARY& : full binary pathname - &BINARY_ARGS& : list of command line arguments to be used with the 226
inary executable. CASINO does not require such arguments, but other codes which make use of the CASINO architecture system do (e.g., to run PWSCF, one might write ’pw.x -pw2casino -npool 4 < in.pwscf >> out.pwscf’) where everything after the pw.x counts as a command line argument. II.2.iii. Environment variables =============================== &ENV.& will expand to the value of environment variable (under the directory under which the runscript is invoked, so be careful with the usage of, e.g., ENV.PWD, etc). Example: #PBS -M &ENV.USER& II.2.iv. Internal variables =========================== These are only available to run-time tags. Internal variables are defined and set within the .arch file. Its value is defined via the runtime tag INTERNAL., and &INTERNAL.& is the variable which expands to its value. These are useful for defining often-used intermediate values from a single block of code. See example in section II.4. II.2.v. User variables ====================== These are only available to run-time tags. User variables are custom variables which can be set from the command line, or take their values from the defaults defined in the .arch file: - The tag USER.DESCRIPTION. gives a description of the purpose of this variable which is displayed to the user when --help is requested. - The tag USER.DEFAULT. defines the default value of the variable. - The tag USER.ALLOWED. defines a set of blank-separated allowed values that the variable can take -- if USER.DEFAULT. is not specified, the first value in this list becomes the default value. - The tag USER.MIN. defines the minimum value that integer variable can take. - The tag USER.MAX. defines the maximum value that integer variable can take. - The variable &USER.& expands to the value of variable. II.3. Makefile section ====================== There are many variables that can be defined in the .arch files to modify the build process, although only a few of them are absolutely necessary to get CASINO to compile. * Required variables: - TYPE : omit or set to ’single’ for single-processor machines, set to ’parallel’ for multi-processor workstations and set to ’cluster’ for clusters with batch-queueing systems - F90 : name of the Fortran compiler binary - CC : name of the C compiler binary - NEED_ETIME: omit or set to ’no’ if the Fortran compiler supports the ETIME extension, set to ’yes’ otherwise * Recommended variables: - CXX : name of the C++ compiler binary (used by a single converter utility at present, which will be skipped from compilation 227
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 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: for a single job in an ensemble of
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?