mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-08-25 06:31:44 +02:00
64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
|
|
%module general
|
|
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
|
|
|
|
pool ./pool
|
|
basis BFD-T-normf0
|
|
|
|
%endmodule
|
|
|
|
# Include another input file
|
|
%include global.inp
|
|
|
|
# load the data files using "load"
|
|
load basis BFD-T-normf0.bas
|
|
load determinants TZ_1M_500.det
|
|
|
|
# Option 1 (higher priority compared to option 2)
|
|
%block molecule < caffeine.xyz
|
|
|
|
|
|
# Option 2
|
|
%block molecule
|
|
12
|
|
some optional comment or a blank line
|
|
C 0.00000 1.40272 0
|
|
H 0.00000 2.49029 0
|
|
C -1.21479 0.70136 0
|
|
H -2.15666 1.24515 0
|
|
C -1.21479 -0.70136 0
|
|
H -2.15666 -1.24515 0
|
|
C 0.00000 -1.40272 0
|
|
H 0.00000 -2.49029 0
|
|
C 1.21479 -0.70136 0
|
|
H 2.15666 -1.24515 0
|
|
C 1.21479 0.70136 0
|
|
H 2.15666 1.24515 0
|
|
%endblock
|
|
|
|
|
|
%module optimization
|
|
optimize_wavefunction 1
|
|
optimize_ci false
|
|
optimize_jastrow yes
|
|
optimize_orbitals true
|
|
|
|
sr_tau 0.025
|
|
sr_eps 0.001
|
|
sr_adiag 0.01
|
|
energy_tol 1.0E-5
|
|
|
|
ncore 0 no_active 0
|
|
nextorb 280 ; nblk_max 200
|
|
nopt_iter 2
|
|
|
|
opt_method sr_n
|
|
multiple_adiag no
|
|
%endmodule
|
|
|
|
|
|
%module DMC
|
|
tau = 0.04
|
|
etrial = -15 Ha
|
|
%endmodule
|