From 51a1e2bca329e0e83a3ac33063978ae44a7a19e6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 6 May 2021 13:39:04 +0200 Subject: [PATCH] Adjustments in trex.json --- configure.ac | 2 +- trex.json | 8 +++++--- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/configure.ac b/configure.ac index 7f43569..9e90985 100644 --- a/configure.ac +++ b/configure.ac @@ -38,7 +38,7 @@ AC_PROG_CC_C99 # automake --add-missing --copy # Checks for basic libraries. -AC_CHECK_LIB([m], [main]) +AC_CHECK_LIB([m], [sqrt]) # Checks for basic header files. AC_CHECK_HEADERS([fcntl.h stdint.h stdlib.h string.h unistd.h]) diff --git a/trex.json b/trex.json index afa4317..a2448b8 100644 --- a/trex.json +++ b/trex.json @@ -59,7 +59,7 @@ "ao_1e_int" : { "overlap" : [ "float", [ "ao.num", "ao.num" ] ] , "kinetic" : [ "float", [ "ao.num", "ao.num" ] ] - , "potential" : [ "float", [ "ao.num", "ao.num" ] ] + , "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ] , "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ] , "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ] , "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ] @@ -72,7 +72,7 @@ "mo" : { "type" : [ "char" , [ "32" ] ] , "num" : [ "int" , [ ] ] - , "coef" : [ "float", [ "basis.shell_num", "mo.num" ] ] + , "coef" : [ "float", [ "ao.num", "mo.num" ] ] , "class" : [ "char" , [ "mo.num", "32" ] ] , "symmetry" : [ "char" , [ "mo.num", "32" ] ] , "occupation" : [ "float", [ "mo.num" ] ] @@ -80,7 +80,7 @@ "mo_1e_int" : { "kinetic" : [ "float", [ "mo.num", "mo.num" ] ] - , "potential" : [ "float", [ "mo.num", "mo.num" ] ] + , "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ] , "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ] , "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ] , "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ] @@ -92,6 +92,8 @@ "rdm" : { "one_e" : [ "float", [ "mo.num", "mo.num" ] ] + , "one_e_up" : [ "float", [ "mo.num", "mo.num" ] ] + , "one_e_dn" : [ "float", [ "mo.num", "mo.num" ] ] , "two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ] } }