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module structure bugs removed

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This commit is contained in:
Ravindra Shinde 2021-03-08 13:09:02 +01:00
parent 9e5e51d3df
commit cae507dbdf
3 changed files with 9 additions and 12 deletions
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5
src/iochamp.f90
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@ -406,11 +406,6 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
call fdf_shutdown()
!----------------------------------------------------------------------------END

9
src/test-champ.inp
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@ -7,13 +7,14 @@ basis BFD-T-normf0
%include global.inp
load molecule caffeine.xyz
load basis BFD-T-normf0.bas
load determinants TZ_1M_500.det
#load determinants TZ_1M_500.det
#%block molecule < caffeine.xyz
load molecule benzene.xyz
%block Coordinates
C 0.00000 1.40272 0
@ -48,10 +49,10 @@ load determinants TZ_1M_500.det
opt_method sr_n
multiple_adiag no
%end module
%endmodule
%module DMC
tau = 0.04
etrial = -15 Ha
%end module
%endmodule

7
src/test-champ.out
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@ -1,9 +1,9 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool
molecule caffeine.xyz
molecule benzene.xyz
pseudopot default.psp # default value
basis BFD-T-normf0.bas
determinants TZ_1M_500.det
determinants default.det # default value
orbitals default.orb # default value
jastrow default.jas # default value
jastrow_deriv default.jasder # default value
@ -46,4 +46,5 @@ multiplicity 1 # default value
C 1.21479 0.70136 0
H 2.15666 1.24515 0
%endblock Coordinates
#:defined? determinants T
#:block? determinants F
#:defined? determinants F