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Adjustments in trex.json

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This commit is contained in:
Anthony Scemama 2021-05-06 13:39:04 +02:00
parent 61bc9991bf
commit 51a1e2bca3
2 changed files with 6 additions and 4 deletions
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2
configure.ac
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@ -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])

8
trex.json
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@ -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" ] ]
}
}