diff --git a/src/iochamp.f90 b/src/iochamp.f90 index 183582f..139a1be 100644 --- a/src/iochamp.f90 +++ b/src/iochamp.f90 @@ -406,11 +406,6 @@ PROGRAM iochamp write(6,*) '------------------------------------------------------' - - - - - call fdf_shutdown() !----------------------------------------------------------------------------END diff --git a/src/test-champ.inp b/src/test-champ.inp index bcbcbbf..c92adc4 100644 --- a/src/test-champ.inp +++ b/src/test-champ.inp @@ -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 diff --git a/src/test-champ.out b/src/test-champ.out index 93b14b6..37dc037 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -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