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more cleanup of files

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Ravindra Shinde 2021-03-26 00:48:53 +01:00
parent c541ebbf02
commit b241e85a0a
31 changed files with 104 additions and 40281 deletions
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parser/TZ_1M_15k.det
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parser/TZ_1M_15k.orb
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end

BIN
parser/a.out Executable file
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Binary file not shown.

14
parser/benzene.xyz
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@ -1,14 +0,0 @@
12
benzene example
C 0.00000 1.40272 0.00000
H 0.00000 2.49029 0.00000
C -1.21479 0.70136 0.00000
H -2.15666 1.24515 0.00000
C -1.21479 -0.70136 0.00000
H -2.15666 -1.24515 0.00000
C 0.00000 -1.40272 0.00000
H 0.00000 -2.49029 0.00000
C 1.21479 -0.70136 0.00000
H 2.15666 -1.24515 0.00000
C 1.21479 0.70136 0.00000
H 2.15666 1.24515 0.00000

62
parser/buckyball.xyz
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@ -1,62 +0,0 @@
60
buckyball.qcout
C -1.17573 1.42438 3.03142
C 0.00000 0.69776 3.48093
C 0.00000 -0.69776 3.48093
C -1.17573 -1.42438 3.03142
C -2.30467 -0.72682 2.60022
C -2.30467 0.72682 2.60022
C 1.17573 1.42438 3.03142
C 1.17573 -1.42438 3.03142
C -0.72682 -2.60022 2.30467
C -3.03142 -1.17573 1.42438
C -3.03142 1.17573 1.42438
C -0.72682 2.60022 2.30467
C -2.60022 -2.30467 0.72682
C -1.42438 -3.03142 1.17573
C -2.60022 -2.30467 -0.72682
C -0.69776 -3.48093 0.00000
C 2.30467 0.72682 2.60022
C 0.72682 -2.60022 2.30467
C -1.42438 -3.03142 -1.17573
C 1.42438 -3.03142 1.17573
C 2.30467 -0.72682 2.60022
C -3.48093 0.00000 0.69776
C -2.60022 2.30467 0.72682
C 3.03142 1.17573 1.42438
C -1.42438 3.03142 1.17573
C 0.72682 2.60022 2.30467
C -2.60022 2.30467 -0.72682
C -0.69776 3.48093 0.00000
C 1.42438 3.03142 1.17573
C 0.69776 -3.48093 0.00000
C -3.48093 0.00000 -0.69776
C 3.03142 -1.17573 1.42438
C -1.42438 3.03142 -1.17573
C 0.69776 3.48093 0.00000
C 2.60022 2.30467 0.72682
C 2.60022 2.30467 -0.72682
C 3.48093 0.00000 0.69776
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C 1.17573 1.42438 -3.03142
C -0.72682 2.60022 -2.30467
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C 3.03142 -1.17573 -1.42438
C -3.03142 1.17573 -1.42438
C -2.30467 0.72682 -2.60022
C 3.48093 0.00000 -0.69776
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C -2.30467 -0.72682 -2.60022
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C 1.17573 -1.42438 -3.03142
C -1.17573 -1.42438 -3.03142
C 0.00000 -0.69776 -3.48093

6
parser/build.sh
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@ -2,7 +2,5 @@
FC=ifort
echo $FC
$FC -c m_periodic_table.F90
$FC -c m_keywords.F90
$FC iochamp.f90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a
$FC -c m_periodic_table.F90 m_keywords.F90
$FC interface.F90 m_keywords.o m_periodic_table.o /usr/local/lib/libfdf.a

26
parser/caffeine.xyz
View File

@ -1,26 +0,0 @@
24
molecule 1,3,7-Trimethylpurine-2,6-dione
N 1.5808 0.7027 -0.2279
C 1.7062 -0.7374 -0.2126
N 0.5340 -1.5671 -0.3503
C 0.3231 1.3600 0.0274
C -0.8123 0.4553 0.0817
C -0.6967 -0.9322 -0.0662
N -2.1886 0.6990 0.2783
C -2.8512 -0.5205 0.2532
N -1.9537 -1.5188 0.0426
C 0.6568 -3.0274 -0.1675
O 2.8136 -1.2558 -0.1693
O 0.2849 2.5744 0.1591
C -2.8096 2.0031 0.5032
C 2.8301 1.5004 -0.1968
H -3.9271 -0.6787 0.3762
H 1.4823 -3.4046 -0.7865
H -0.2708 -3.5204 -0.4868
H 0.8567 -3.2990 0.8788
H -2.4123 2.7478 -0.2017
H -2.6042 2.3621 1.5221
H -3.8973 1.9344 0.3695
H 3.5959 1.0333 -0.8314
H 3.2249 1.5791 0.8255
H 2.6431 2.5130 -0.5793

4
parser/cas1010.sym
View File

@ -1,4 +0,0 @@
sym_labels 4 226
1 AG 3 AU 4 BG 2 BU
1 2 2 1 1 2 1 2 1 3 4 3 4 2 2 1 1 2 2 1 1 2 2 1 2 1 4 1 2 1 3 2 1 3 2 1 4 3 2 4 3 1 2 2 4 1 1 2 2 2 3 1 4 1 2 1 1 2 1 2 4 1 2 3 3 4 1 2 1 2 1 1 2 3 4 2 1 2 3 1 4 1 2 1 2 3 2 2 1 4 2 1 4 2 3 1 3 4 2 1 3 2 1 4 2 3 4 1 1 2 2 1 3 1 4 1 2 1 2 3 4 2 1 2 3 1 2 4 1 2 3 4 3 4 2 1 3 4 1 3 2 3 4 2 1 2 4 3 1 1 4 2 2 1 2 1 3 2 1 4 1 3 2 2 2 4 1 1 4 1 1 3 3 2 2 3 1 2 4 1 1 2 4 2 3 1 1 3 2 4 2 4 3 1 4 2 1 4 1 2 2 3 1 2 1 2 1 1 2 2 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 2
end

0
parser/TZ_1M_500.det → parser/determinant.det
View File

6
parser/iochamp.f90 → parser/interface.F90
View File

@ -43,7 +43,7 @@ PROGRAM iochamp
!------------------------------------------------------------------------- BEGIN
! Initialize
call fdf_init('test-champ.inp', 'test-champ.out')
call fdf_init('test.inp', 'test.out')
write(6,*) '------------------------------------------------------'
@ -69,8 +69,8 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
! Logical variables
optimize_wavefunction = fdf_boolean("optimize_wavefunction", .false.)
write(6,*) ' optimize_wavefunction = ', optimize_wavefunction
optimize_wave = fdf_boolean("optimize_wave", .false.)
write(6,*) ' optimize_wavefunction = ', optimize_wave
! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present

11
parser/jastrow_good_b3lyp.0
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@ -1,11 +0,0 @@
&jastrow ianalyt_lap 1 ijas 4 isc 2 nspin1 1 nspin2 1 ifock 0
jastrow_parameter 1
5 5 0 norda,nordb,nordc
0.60000000 0.00000000 scalek,a21
0.00000000 0.00000000 0.05946443 -0.68575835 0.42250502 -0.10845009 (a(iparmj),iparmj=1,nparma)
0.00000000 0.00000000 -0.13082284 -0.06620300 0.18687803 -0.08503472 (a(iparmj),iparmj=1,nparma)
0.50000000 0.38065787 0.16654238 -0.05430118 0.00399345 0.00429553 (b(iparmj),iparmj=1,nparmb)
(c(iparmj),iparmj=1,nparmc)
(c(iparmj),iparmj=1,nparmc)
end

7
parser/methane.xyz Normal file
View File

@ -0,0 +1,7 @@
5
Methane
H 0.5288 0.1610 0.9359
C 0.0000 0.0000 0.0000
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921

106
parser/output
View File

@ -1,106 +0,0 @@
title of the calculation ::
A Sample QMC input file parsed by libfdf interfaced to CHAMP
Next Orb = 280
nblk max = 200
nopt_iter = 2
sr_tau: 1.02300
sr_eps: 0.00100
sr_adiag: 0.05000
energy_tol: 0.00400
Debug: T
Examples: maximum_iter = 2147483647
float_value :: 31400000000.0000
Energy CutOff in Ry 36.74899
Phonon Energy in eV 0.04264
------------------------------------------------------
inside optimization_flags block
optimize_wavefunction no
optimize_ci No
optimize_jastrow yes
optimize_orbitals False
------------------------------------------------------
inside general block
pool found T
pool found F
pool found F
------------------------------------------------------
outside optimize_wavefunction F
outside optimize_ci F
outside optimize_jastrow: F
outside optimize_orbitals: F
------------------------------------------------------
beginning of external file coordinates block
number of atoms 24
Coordinates from Molecule block: External file
N 1.580800 0.702700 -0.227900
C 1.706200 -0.737400 -0.212600
N 0.534000 -1.567100 -0.350300
C 0.323100 1.360000 0.027400
C -0.812300 0.455300 0.081700
C -0.696700 -0.932200 -0.066200
N -2.188600 0.699000 0.278300
C -2.851200 -0.520500 0.253200
N -1.953700 -1.518800 0.042600
C 0.656800 -3.027400 -0.167500
O 2.813600 -1.255800 -0.169300
O 0.284900 2.574400 0.159100
C -2.809600 2.003100 0.503200
C 2.830100 1.500400 -0.196800
H -3.927100 -0.678700 0.376200
H 1.482300 -3.404600 -0.786500
H -0.270800 -3.520400 -0.486800
H 0.856700 -3.299000 0.878800
H -2.412300 2.747800 -0.201700
H -2.604200 2.362100 1.522100
H -3.897300 1.934400 0.369500
H 3.595900 1.033300 -0.831400
H 3.224900 1.579100 0.825500
H 2.643100 2.513000 -0.579300
------------------------------------------------------
Coordinates:
C 0.000000 1.402720 0.000000
H 0.000000 2.490290 0.000000
C -1.214790 0.701360 0.000000
H -2.156660 1.245150 0.000000
C -1.214790 -0.701360 0.000000
H -2.156660 -1.245150 0.000000
C 0.000000 -1.402720 0.000000
H 0.000000 -2.490290 0.000000
C 1.214790 -0.701360 0.000000
H 2.156660 -1.245150 0.000000
C 1.214790 0.701360 0.000000
H 2.156660 1.245150 0.000000
------------------------------------------------------
------------------------------------------------------
Reading an inline_xyz block
Number of atoms 3
Inline XYZ Coordinates block:
O 4.013000 0.831000 -9.083000
H 4.941000 0.844000 -8.837000
H 3.750000 -0.068000 -9.293000
------------------------------------------------------
Reading an inline_xyz2 block
Number of atoms 6
Inline XYZ2 Coordinates block:
C 3.402000 0.773000 -9.252000
C 4.697000 0.791000 -8.909000
H 2.933000 -0.150000 -9.521000
H 2.837000 1.682000 -9.258000
H 5.262000 -0.118000 -8.904000
H 5.167000 1.714000 -8.641000
------------------------------------------------------
Listblock line: 1 has 2 lists
list 1 has 9 entries
list: 1 2 3 4 5 6 7 9 10
list 2 has 11 entries
list: 1 2 3 4 5 6 7 8 9 11 12
list_floats has 17 entries
list_floats: 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060

2001
parser/pool/BFD-T-normf0.basis.C
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File diff suppressed because it is too large Load Diff

2001
parser/pool/BFD-T-normf0.basis.H
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File diff suppressed because it is too large Load Diff

2001
parser/pool/BFD-T.basis.C
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File diff suppressed because it is too large Load Diff

2001
parser/pool/BFD-T.basis.H
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File diff suppressed because it is too large Load Diff

6
parser/pool/BFD-T.bfinfo
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@ -1,6 +0,0 @@
qmc_bf_info 1
-5 0 -3 -3 -3 0 0 0 0 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0
1 2 3 7 8 4 5 6 4 5 6 4 5 6 7 8 7 8 7 8 7 8 7 8 9 9 9 9 9 9 9 9 9 9
-4 0 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 6 4 5 4 5 4 5 6 6 6 6 6
end

8
parser/pool/BFD.gauss_ecp.dat.C
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@ -1,8 +0,0 @@
BFD C pseudo
2
3
4.00000000 1 8.35973821
33.43895285 3 4.48361888
-19.17537323 2 3.93831258
1
22.55164191 2 5.02991637

6
parser/pool/BFD.gauss_ecp.dat.H
View File

@ -1,6 +0,0 @@
BFD H pseudo
1
3
1.000000000000 1 25.000000000000
25.000000000000 3 10.821821902641
-8.228005709676 2 9.368618758833

18
parser/pool/geometry.0
View File

@ -1,18 +0,0 @@
# geometry from run - Butadiene C2h
&atoms nctype 2 natom 10
&atom_types 1 C 2 H
geometry
-1.157935 -0.733652 0.000000 1
1.157935 0.733652 0.000000 1
-3.466419 0.298187 0.000000 1
3.466419 -0.298187 0.000000 1
-3.706633 2.326423 0.000000 2
3.706633 -2.326423 0.000000 2
-0.963193 -2.772181 0.000000 2
0.963193 2.772181 0.000000 2
-5.146950 -0.855551 0.000000 2
5.146950 0.855551 0.000000 2
end
znuc
4.000000 1.000000
end

17
parser/pool/global.inp
View File

@ -1,17 +0,0 @@
# global vmc/dmc settings
&general unit Hartrees mass 0.5 nforce 1
&general seed 1837465927472523
&general ipr -1
&dmc idmc 2
&dmc nfprod 100
&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
&vmc imetro 6
&vmc deltar 5. deltat 1.
&vmc delta 1. fbias 1.
&pseudo nloc 4 nquad 6
&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0

15
parser/sample.det
View File

@ -1,4 +1,15 @@
&electrons nelec 22 nup 11
determinants 12 1
0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895
determinants 10 1
0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 8 9 10 11 14 1 2 3 4 5 6 8 9 10 11 14
1 2 3 4 5 6 7 8 10 11 15 1 2 3 4 5 6 7 8 10 11 15
end

15552
parser/temp
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File diff suppressed because one or more lines are too long

10
parser/temp.fdf
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@ -1,10 +0,0 @@
%block inline_xyz2
6
C 3.402 0.773 -9.252
C 4.697 0.791 -8.909
H 2.933 -0.150 -9.521
H 2.837 1.682 -9.258
H 5.262 -0.118 -8.904
H 5.167 1.714 -8.641
%endblock inline_xyz2

63
parser/test-champ.inp
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@ -1,63 +0,0 @@
%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

52
parser/test.inp Normal file
View File

@ -0,0 +1,52 @@
%module general
title "This is a sample input file."
pool ./pool
basis cc-pVTZ
%endmodule
# Include another input file
%include global.inp
# load the data files using "load" construct
load basis cc-pVTZ.bas
load molecule methane.xyz
load determinants sample.det
# Option 1 (higher priority compared to option 2)
%block molecule < methane.xyz
# Option 2
%block molecule
5
Methane
C 0.0000 0.0000 0.0000
H 0.5288 0.1610 0.9359
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921
%endblock
%module optimization
optimize_wave true
optimize_ci 0
sr_tau 0.025
sr_eps 0.001d0
energy_tol 1.0E-5
ncore 0 no_active 0
nextorb 280 ; nblk_max 200
opt_method sr_n
multiple_adiag no
%endmodule
%module DMC
tau = 0.04
# Units can be specified after a number
etrial = -15 Ha
%endmodule

27
parser/test.out Normal file
View File

@ -0,0 +1,27 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool
basis BFD-T-normf0.bas
determinants determinant.det
optimize_wavefunction T
ncore 0
sr_eps 0.1000000000E-02
Debug T # default value
sr_tau 0.2500000000E-01
nspin1 1 # default value
energy_tol 0.1000000000E-04
opt_method sr_n
multiple_adiag F
tau 0.3999999911E-01
etrial -408.1744362 eV
# above item originally: etrial -15.00000000 Ha
%block molecule
%block molecule
5
Methane
C 0.0000 0.0000 0.0000
H 0.5288 0.1610 0.9359
H 0.2051 0.8240 -0.6786
H 0.3345 -0.9314 -0.4496
H -1.0685 -0.0537 0.1921
%endblock molecule
#:defined? determinants T

42
parser/trial.f90
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@ -1,42 +0,0 @@
program trial_reading
use iso_fortran_env
use periodic_table, only: atom_t, element
integer :: nalpha, nbeta, nelectrons, ndeterminants, nexcitation
character(40) :: temp1, temp2, temp3, fmt
real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
integer, target :: irn
integer, pointer :: rand_seed => irn
type(atom_t) :: atom1
atom1 = element("sulfur")
print*, "atom info name ", atom1%name
print*, "atom info symbol ", atom1%symbol
print*, "atom info mass ", atom1%atomic_mass
print*, "atom info charge ", atom1%znuclear
print*, atom1
irn = 132432
print *, "irn ", irn
print *, "rand_seed ", rand_seed
open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
read(11,*) temp1, temp2, nelectrons, temp3, nalpha
write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
read(11,*) temp1, ndeterminants, nexcitation
allocate(det_coeff(ndeterminants))
write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
read(11,*) (det_coeff(i), i=1,500)
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
write(*,fmt) (det_coeff(i), i=1,500)
! write(*,'(<ndeterminants>(f10.8, 1x))') (det_coeff(i), i=1,ndeterminants)
close(11)
end program

586
parser/trial_output
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File diff suppressed because one or more lines are too long

36
parser/vmc.inp
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@ -1,36 +0,0 @@
&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