From 195b4b89a53ffe26f2004a0975e703787647e7d8 Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Thu, 25 Mar 2021 10:05:51 +0100 Subject: [PATCH] pushing unfinished commits --- src/test-champ.inp | 21 +++++++++++---------- src/test-champ.out | 9 ++++++--- 2 files changed, 17 insertions(+), 13 deletions(-) diff --git a/src/test-champ.inp b/src/test-champ.inp index c92adc4..99c10bd 100644 --- a/src/test-champ.inp +++ b/src/test-champ.inp @@ -1,22 +1,23 @@ -title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" +%module general + title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" -pool ./pool -pseudopot BFD -basis BFD-T-normf0 + pool ./pool + pseudopot BFD + basis BFD-T-normf0 + +%endmodule %include global.inp - - load basis BFD-T-normf0.bas #load determinants TZ_1M_500.det - +#load molecule benzene.xyz #%block molecule < caffeine.xyz -load molecule benzene.xyz - -%block Coordinates +%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 diff --git a/src/test-champ.out b/src/test-champ.out index 37dc037..d814f75 100644 --- a/src/test-champ.out +++ b/src/test-champ.out @@ -1,6 +1,6 @@ title A Sample QMC input file parsed by libfdf interfaced to CHAMP pool ./pool -molecule benzene.xyz +molecule default.xyz # default value pseudopot default.psp # default value basis BFD-T-normf0.bas determinants default.det # default value @@ -32,7 +32,10 @@ etrial -408.1744362 eV # above item originally: etrial -15.00000000 Ha excess_charge 0 # default value multiplicity 1 # default value -%block Coordinates +%block molecule +%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 @@ -45,6 +48,6 @@ multiplicity 1 # default value H 2.15666 -1.24515 0 C 1.21479 0.70136 0 H 2.15666 1.24515 0 -%endblock Coordinates +%endblock molecule #:block? determinants F #:defined? determinants F