mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-07-22 18:57:41 +02:00
37 lines
1.0 KiB
Plaintext
37 lines
1.0 KiB
Plaintext
&general title 'butadiene'
|
|
&general pool ./pool
|
|
&general pseudopot BFD
|
|
&general basis BFD-T-normf0
|
|
|
|
load $(general:pool)/geometry.0
|
|
load $(general:pool)/global.inp
|
|
load $(general:pool)/BFD-T.bfinfo
|
|
|
|
load ./TZ_1M_500.det
|
|
load ./TZ_1M_15k.orb
|
|
load ./jastrow_good_b3lyp.0
|
|
|
|
&optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
|
|
&optwf method sr_n multiple_adiag 0
|
|
&optwf ncore 0 nextorb 280 no_active 0
|
|
&optwf nblk_max 200 nopt_iter 2
|
|
&optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01
|
|
&optwf isample_cmat 0 energy_tol 0.0
|
|
|
|
load cas1010.sym
|
|
|
|
jasderiv
|
|
4 4 5 0 0 0 0 nparma,nparmb,nparmc,nparmf
|
|
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
|
|
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
|
|
2 3 4 5 6 (iwjasb(iparm),iparm=1,nparmb)
|
|
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
|
|
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
|
|
end
|
|
|
|
&blocking_vmc nstep 20 nblk 200 nblkeq 1 nconf_new 0
|
|
&blocking_dmc nstep 250 nblk 50 nblkeq 1 nconf 100 nconf_new 0
|
|
|
|
&dmc tau 0.05 etrial -10.0
|
|
&dmc icasula -1
|