Commit 54eede63 authored by Michal Hapka's avatar Michal Hapka
Browse files

hjaaj - bug fix for FCKTRA when MCSRDFT and MPI

- problem: full MO integrals instead of long-range
- fix: transfer MCTYPE to nodes
parent f2eb871f
Pipeline #331994848 passed with stage
in 144 minutes and 47 seconds
......@@ -7,7 +7,8 @@
- M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw, J. Kongsted, J. Chem. Theory Comput., (2021). DOI: 10.1021/acs.jctc.1c00225
### Fixed
- Fixed error leading to test energy_selected_localize failed. (H. J. Aa. Jensen.)
- Fixed error in 2-el. integrals for FCKTRA with MPI and MC-srDFT (H. J. Aa. Jensen)
- Fixed error leading to test energy_selected_localize failed (H. J. Aa. Jensen)
- Fixed PElib compile error when using explicit math libs
- Fixed error for SDKE, relativistic kinetic energy corrections to spin-dipole. Has never worked since it was introduced in 2004. (H. J. Aa. Jensen)
- Quit nicely if orbital relaxation is on for excited-state first-order property CC calculations
......
......@@ -757,6 +757,7 @@ C --- start of executable code
! Used from include files:
! gnrinf.h : CHIVAL
! inforb.h : N2BASX, NORBT,NNORBX, ...
! infinp.h : MCTYPE
! infind.h : ISMO(:)
! inftra.h : IPRTRA
! inftap.h : LUMINT
......@@ -768,6 +769,7 @@ C --- start of executable code
#include "maxash.h"
#include "gnrinf.h"
#include "inforb.h"
#include "infinp.h"
#include "infind.h"
#include "inftra.h"
#include "inftap.h"
......@@ -826,6 +828,7 @@ C --- start of executable code
call MPIXBCAST(TYPE_TEXT,4,'CHARACTER',MASTER)
call MPIXBCAST(IFTHRS,1,'INTEGER',MASTER)
call MPIXBCAST(CHIVAL,1,'DOUBLE',MASTER)
call MPIXBCAST(MCTYPE,1,'INTEGER',MASTER)
call MPIXBCAST(ICDTRA,NNORBX,'INTEGER',MASTER)
call MPIXBCAST(ISMO,NORBT,'INTEGER',MASTER)
call MPIXBCAST(ICD_NODE,NNORBX,'INTEGER',MASTER)
......@@ -955,6 +958,7 @@ C --- start of executable code
call MPIXBCAST(TYPE_TEXT,4,'CHARACTER',MASTER)
call MPIXBCAST(IFTHRS,1,'INTEGER',MASTER) ! accuracy of MO integrals (screening)
call MPIXBCAST(CHIVAL,1,'DOUBLE',MASTER)
call MPIXBCAST(MCTYPE,1,'INTEGER',MASTER)
call MPIXBCAST(ICDTRA,NNORBX,'INTEGER',MASTER)
call MPIXBCAST(ISMO,NORBT,'INTEGER',MASTER)
call MPIXBCAST(ICD_NODE,NNORBX,'INTEGER',MASTER)
......
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