From 88350eea0a672029070d60fe0e535aea6e6fe59d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marek=20Ne=C4=8Dada?= Date: Mon, 17 Jun 2019 12:37:11 +0300 Subject: [PATCH] Ewald-summed transop generator gengetopt draft. Former-commit-id: 19d711aaa3ddf6b25a604526cde300b5fb673f7a --- qpms/apps/translations_ewald.ggo | 48 ++++++++++++++++++++++++++++++++ 1 file changed, 48 insertions(+) create mode 100644 qpms/apps/translations_ewald.ggo diff --git a/qpms/apps/translations_ewald.ggo b/qpms/apps/translations_ewald.ggo new file mode 100644 index 0000000..8e60b1b --- /dev/null +++ b/qpms/apps/translations_ewald.ggo @@ -0,0 +1,48 @@ +package "qpms-translations-ewald32" +version "dev" +purpose "Computes Ewald-summed VSWF translation matrix elements in arbitrary 2D-periodic infinite lattices." +#versiontext "" + +#args "" + +# Options + +option "output" o "Output file" + details="Path to the output file. If not specified, print to the standard output." + string + default="" + optional + +option "normalisation" n "VSWF normalisation convention" + values="Power","None","SH" enum + default="Power" + +option "csphase" c "Whether the Condon-Shortley phase is included in VSWF definition (-1) or not (+1)" + int + values="+1","-1" + default="-1" + +option "Ewald-parameter" e "The value of Ewald parameter η" + double + optional + + + + +defmode "k_omega_points" modedesc="Specifying each (ω, k) pair separately." +defmode "k_omega_meshgrid" modedesc="Specifying lists of ω and k, from which all possible pairs are generated." + +#option "" +# {details=""} +# {argtype} {typestr=""} +# {values="","",...} +# {default=""} +# {dependon=""} +# {required} {argoptional} {multiple} +# {hidden} + +#option "" flag + +#section "section name" {sectiondesc="optional section description"} + +#text "a textual sentence"