From 71dedf8a7f9f71f1fce90ffeb8a080b84ee92c73 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jul 2018 10:41:07 -0700 Subject: [PATCH] cannot use __FILE__ macro with scorep. Explicitly added filename --- src/cphf/cphf_solve.F | 2 +- src/cphf/cphf_solve2.F | 2 +- src/cphf/cphf_solve3.F | 2 +- src/cphf/cphf_solve4.F | 2 +- src/hessian/analytic/hess_cphf.F | 16 ++++++++-------- src/hessian/analytic/hess_restart.F | 4 ++-- .../closedshell/rt_tddft_cs_checkpoint.F | 2 +- .../rt_tddft/closedshell/rt_tddft_cs_init.F | 2 +- .../rt_tddft/closedshell/rt_tddft_cs_prop.F | 2 +- .../rt_tddft/closedshell/rt_tddft_cs_restart.F | 2 +- .../rt_tddft/closedshell/rt_tddft_cs_tdfock.F | 2 +- src/nwdft/rt_tddft/closedshell/zfock_cs_build.F | 2 +- src/nwdft/rt_tddft/closedshell/zfock_cs_core.F | 2 +- .../closedshell/zfock_cs_core_scalarzora.F | 4 ++-- src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F | 2 +- .../rt_tddft/closedshell/zfock_cs_coul_exchre.F | 2 +- .../rt_tddft/closedshell/zfock_cs_coulcdfit.F | 2 +- src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F | 2 +- src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F | 2 +- src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F | 2 +- src/nwdft/rt_tddft/headers/rt_tddft.fh | 10 ++++++++-- .../rt_tddft/init/rt_tddft_init_overlap_canorg.F | 2 +- .../rt_tddft/openshell/rt_tddft_os_checkpoint.F | 2 +- src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F | 2 +- src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F | 2 +- .../rt_tddft/openshell/rt_tddft_os_restart.F | 2 +- .../rt_tddft/openshell/rt_tddft_os_tdfock.F | 2 +- src/nwdft/rt_tddft/openshell/zfock_os_build.F | 2 +- src/nwdft/rt_tddft/openshell/zfock_os_core.F | 2 +- .../openshell/zfock_os_core_scalarzora.F | 4 ++-- src/nwdft/rt_tddft/openshell/zfock_os_coul.F | 2 +- .../rt_tddft/openshell/zfock_os_coulcdfit.F | 2 +- src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F | 2 +- src/nwdft/rt_tddft/openshell/zfock_os_exch.F | 2 +- .../rt_tddft/rtutils/rt_tddft_movecs_import.F | 3 +-- src/nwdft/rt_tddft/rtutils/rt_tddft_project.F | 2 +- 36 files changed, 53 insertions(+), 48 deletions(-) diff --git a/src/cphf/cphf_solve.F b/src/cphf/cphf_solve.F index f5a63ccf6f..16084b7d13 100644 --- a/src/cphf/cphf_solve.F +++ b/src/cphf/cphf_solve.F @@ -94,7 +94,7 @@ c if (bgj_have_j_fit()) then nbases = 2 bases(2) = bgj_CD_bas_han() - write(*,*) __FILE__,': bases',bases + write(*,*) 'cphf_solve: bases',bases endif call int_init(rtdb,nbases,bases) call schwarz_init(geom, basis) diff --git a/src/cphf/cphf_solve2.F b/src/cphf/cphf_solve2.F index 4657290ff3..a0a381462a 100644 --- a/src/cphf/cphf_solve2.F +++ b/src/cphf/cphf_solve2.F @@ -107,7 +107,7 @@ c nbases = 2 bases(2) = bgj_CD_bas_han() if (ga_nodeid().eq.0) then - write(LuOut,*) __FILE__,': bases',bases + write(LuOut,*) 'cphf_solve2: bases',bases endif endif #endif diff --git a/src/cphf/cphf_solve3.F b/src/cphf/cphf_solve3.F index a31580bf09..6f2f229999 100644 --- a/src/cphf/cphf_solve3.F +++ b/src/cphf/cphf_solve3.F @@ -167,7 +167,7 @@ c if (bgj_have_j_fit()) then nbases = 2 bases(2) = bgj_CD_bas_han() - write(*,*) __FILE__,': bases',bases + write(*,*) 'cphf_solve3: bases',bases endif call int_init(rtdb,nbases,bases) call schwarz_init(geom, basis) diff --git a/src/cphf/cphf_solve4.F b/src/cphf/cphf_solve4.F index 93ac5ac5dc..c9f1b27bf2 100644 --- a/src/cphf/cphf_solve4.F +++ b/src/cphf/cphf_solve4.F @@ -95,7 +95,7 @@ c if (bgj_have_j_fit()) then nbases = 2 bases(2) = bgj_CD_bas_han() - write(*,*) __FILE__,': bases',bases + write(*,*) 'cphf_solve4: bases',bases endif call int_init(rtdb,nbases,bases) call schwarz_init(geom, basis) diff --git a/src/hessian/analytic/hess_cphf.F b/src/hessian/analytic/hess_cphf.F index d0c4cacb07..330caaa84c 100644 --- a/src/hessian/analytic/hess_cphf.F +++ b/src/hessian/analytic/hess_cphf.F @@ -141,12 +141,12 @@ c if (oprint) then call ga_normf(g_vecs(1),dnrm) if (olprint) then - write(LuOut,*)__FILE__,': norm of vectors = ',dnrm + write(LuOut,*)'hess_cphf',': norm of vectors = ',dnrm endif if (ouhf) then call ga_normf(g_vecs(2),dnrm) if (olprint) then - write(LuOut,*)__FILE__,': norm of beta vectors = ',dnrm + write(LuOut,*)'hess_cphf',': norm of beta vectors = ',dnrm endif endif endif @@ -236,7 +236,7 @@ c call nga_normf_patch(g_rhs,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": Ta =",i2,i4,f24.8)') - + __FILE__, + + 'hess_cphf', + idens,i,dnrm endif enddo @@ -398,7 +398,7 @@ c call nga_normf_patch(g_rhs,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": Ta after scaling =",i2,i4,f24.8)') - & __FILE__, + & 'hess_cphf', & idens,i,dnrm endif enddo @@ -477,7 +477,7 @@ c call nga_normf_patch(g_wax,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": WAX after fock =",i2,i4,f24.8)') - & __FILE__, + & 'hess_cphf', & idens,i,dnrm endif enddo @@ -495,7 +495,7 @@ c call nga_normf_patch(g_aa,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": AA after fock =",i2,i4,f24.8)') - & __FILE__, + & 'hess_cphf', & idens,i,dnrm endif enddo @@ -512,7 +512,7 @@ c ihi(3) = nocc(idens)+nvirt(idens) call nga_normf_patch(g_rhs,ilo,ihi,dnrm) if (olprint) then - write(LuOut,*)__FILE__,": RHS after fock = ", + write(LuOut,*)'hess_cphf',": RHS after fock = ", & idens,i,dnrm endif enddo @@ -637,7 +637,7 @@ c call nga_normf_patch(g_sol,blo,bhi,dnrm) if (olprint) then write(LuOut,'(a,": solution =",i2,i4,f24.8)') - & __FILE__, + & 'hess_cphf', & idens,i,dnrm endif enddo diff --git a/src/hessian/analytic/hess_restart.F b/src/hessian/analytic/hess_restart.F index 4c9ed61569..76c234801d 100644 --- a/src/hessian/analytic/hess_restart.F +++ b/src/hessian/analytic/hess_restart.F @@ -84,7 +84,7 @@ c call nga_normf_patch(g_rhs,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": dFock =",i2,i4,f24.8)') - + __FILE__, + + 'hess_restart', + idens,irhs,dnrm endif enddo @@ -210,7 +210,7 @@ c call nga_normf_patch(g_rhs,ilo,ihi,dnrm) if (olprint) then write(LuOut,'(a,": dFock =",i2,i4,f24.8)') - + __FILE__, + + 'hess_restart', + idens,irhs,dnrm endif enddo diff --git a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_checkpoint.F b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_checkpoint.F index ba3d0f50b5..f21145f779 100644 --- a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_checkpoint.F +++ b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_checkpoint.F @@ -35,7 +35,7 @@ C == Variables == integer g_zscr !complex scratch array, ns_mo x ns_mo - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'rt_tddft_cs_checkpoint.F') if (.not. ga_duplicate(g_zfock_mo, g_zscr, "zscr")) diff --git a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_init.F b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_init.F index 3c4769f621..ffb042d10e 100644 --- a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_init.F +++ b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_init.F @@ -81,7 +81,7 @@ C call rt_tddft_print_initialization (params) - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'rt_tddft_cs_init.F') end subroutine rt_tddft_cs_init diff --git a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_prop.F b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_prop.F index 23f7d7a0cf..04ddec80cd 100644 --- a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_prop.F +++ b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_prop.F @@ -86,7 +86,7 @@ C (estimating time remaining) integer est_it_start - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'rt_tddft_cs_prop.F') me = ga_nodeid() diff --git a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_restart.F b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_restart.F index 317b0f10af..43825d76cb 100644 --- a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_restart.F +++ b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_restart.F @@ -150,7 +150,7 @@ C == Variables == double precision elapsed - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'rt_tddft_cs_restart.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_tdfock.F b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_tdfock.F index 18a6b4c2a5..07105767d8 100644 --- a/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_tdfock.F +++ b/src/nwdft/rt_tddft/closedshell/rt_tddft_cs_tdfock.F @@ -51,7 +51,7 @@ C == Variables == integer lvre, ivre, lvim, ivim double complex zval - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'rt_tddft_cs_tdfock.F') me = ga_nodeid() diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_build.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_build.F index a49cf75797..824110b659 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_build.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_build.F @@ -62,7 +62,7 @@ C == External routines == external sandbox_complex - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_build.F') C == Initializations == diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_core.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_core.F index 11cbaf7987..aa9ddb44ea 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_core.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_core.F @@ -39,7 +39,7 @@ C == Variables == integer g_tmp double precision junk - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_core.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_core_scalarzora.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_core_scalarzora.F index cd6d74674b..31f2676200 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_core_scalarzora.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_core_scalarzora.F @@ -38,7 +38,7 @@ C == Parameters == if (.not. do_zora) $ call errquit (pname//"called without ZORA active",0,0) - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_core_scalarzora.F') call ga_zero (g_fcore) call ga_add (1d0, g_fcore, 1d0, params%g_zora_sf(1), g_fcore) @@ -91,7 +91,7 @@ C == External == if (.not. do_zora) $ call errquit (pname//"called without ZORA active",0,0) - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_core_scalarzora.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F index 0d745997e9..97e09b1749 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_coul.F @@ -40,7 +40,7 @@ C double precision tol2e double precision elapsed - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_coul.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_coul_exchre.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_coul_exchre.F index 4e64dd56f0..02be1da29d 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_coul_exchre.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_coul_exchre.F @@ -43,7 +43,7 @@ C double precision tol2e double precision JUNK - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_coul_exchre.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_coulcdfit.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_coulcdfit.F index 7a96a8ae4b..066e8012f2 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_coulcdfit.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_coulcdfit.F @@ -37,7 +37,7 @@ C == Variables == double precision elapsed - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_coulcdfit.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F index 57e0bdd1bd..8c6317f2d1 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_dftxc.F @@ -41,7 +41,7 @@ C == Variables == double precision elapsed - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_dftxc.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F index 00246131f1..580c652246 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_exch.F @@ -52,7 +52,7 @@ C double precision tol2e character*100 desc - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_exch.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F b/src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F index 80932e6fb1..c5df7ed62f 100644 --- a/src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F +++ b/src/nwdft/rt_tddft/closedshell/zfock_cs_exchim.F @@ -38,7 +38,7 @@ C double precision tol2e double precision elapsed - call rt_tddft_cs_confirm (params) + call rt_tddft_cs_confirm (params,'zfock_cs_exchim.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/headers/rt_tddft.fh b/src/nwdft/rt_tddft/headers/rt_tddft.fh index b9ed7d9dc5..99bfa25945 100644 --- a/src/nwdft/rt_tddft/headers/rt_tddft.fh +++ b/src/nwdft/rt_tddft/headers/rt_tddft.fh @@ -4,11 +4,17 @@ C> @ingroup rt_tddft C C Preprocessor macros. C - -#define halt() halt_fl(__FILE__,__LINE__) +#if 0 +#define rt_tddft_halt() halt_fl(__FILE__,__LINE__) #define rt_tddft_cs_confirm(p) rtcscfl(p,__FILE__,__LINE__) #define rt_tddft_os_confirm(p) rtoscfl(p,__FILE__,__LINE__) #define rt_tddft_so_confirm(p) rtsocfl(p,__FILE__,__LINE__) +#else +#define rt_tddft_halt(fname) halt_fl(fname,__LINE__) +#define rt_tddft_cs_confirm(p,fname) rtcscfl(p,fname,__LINE__) +#define rt_tddft_os_confirm(p,fname) rtoscfl(p,fname,__LINE__) +#define rt_tddft_so_confirm(p,fname) rtsocfl(p,fname,__LINE__) +#endif C diff --git a/src/nwdft/rt_tddft/init/rt_tddft_init_overlap_canorg.F b/src/nwdft/rt_tddft/init/rt_tddft_init_overlap_canorg.F index d0bd1fe42a..cc7cfab493 100644 --- a/src/nwdft/rt_tddft/init/rt_tddft_init_overlap_canorg.F +++ b/src/nwdft/rt_tddft/init/rt_tddft_init_overlap_canorg.F @@ -282,7 +282,7 @@ C XXX MAKE NEW CANORG WHICH TAKES SUPER MATS AND DOESNT UPCONVERT endif enddo - call halt () + call rt_tddft_halt('rt_tddft_init_overlap_canorg.F') C call canorg_init_new (params, dbl_mb(isvals), g_svecs) diff --git a/src/nwdft/rt_tddft/openshell/rt_tddft_os_checkpoint.F b/src/nwdft/rt_tddft/openshell/rt_tddft_os_checkpoint.F index 1b7bdc3ef3..40f5eef791 100644 --- a/src/nwdft/rt_tddft/openshell/rt_tddft_os_checkpoint.F +++ b/src/nwdft/rt_tddft/openshell/rt_tddft_os_checkpoint.F @@ -35,7 +35,7 @@ C == Variables == integer g_zscr !complex scratch array, ns_mo x ns_mo - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'rt_tddft_os_checkpoint.F') if (.not. ga_duplicate(g_zfock_mo, g_zscr, "zscr")) diff --git a/src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F b/src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F index c050105bb8..db3006f658 100644 --- a/src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F +++ b/src/nwdft/rt_tddft/openshell/rt_tddft_os_init.F @@ -84,7 +84,7 @@ C call rt_tddft_print_initialization (params) - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'rt_tddft_os_init.F') end subroutine rt_tddft_os_init c $Id$ diff --git a/src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F b/src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F index eed220b9c1..9d8b88bbaf 100644 --- a/src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F +++ b/src/nwdft/rt_tddft/openshell/rt_tddft_os_prop.F @@ -86,7 +86,7 @@ C (estimating time remaining) integer est_it_start - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'rt_tddft_os_prop.F') me = ga_nodeid() diff --git a/src/nwdft/rt_tddft/openshell/rt_tddft_os_restart.F b/src/nwdft/rt_tddft/openshell/rt_tddft_os_restart.F index 1b89aa0c06..737fd433d9 100644 --- a/src/nwdft/rt_tddft/openshell/rt_tddft_os_restart.F +++ b/src/nwdft/rt_tddft/openshell/rt_tddft_os_restart.F @@ -178,7 +178,7 @@ C == Variables == double precision tdiff - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'rt_tddft_os_restart.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/rt_tddft_os_tdfock.F b/src/nwdft/rt_tddft/openshell/rt_tddft_os_tdfock.F index e35b729d0a..212ea8b42b 100644 --- a/src/nwdft/rt_tddft/openshell/rt_tddft_os_tdfock.F +++ b/src/nwdft/rt_tddft/openshell/rt_tddft_os_tdfock.F @@ -42,7 +42,7 @@ C == Variables == integer n - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'rt_tddft_os_tdfock.F') n = params%ns_ao ! alias diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_build.F b/src/nwdft/rt_tddft/openshell/zfock_os_build.F index 3f6af61926..24b264099a 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_build.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_build.F @@ -71,7 +71,7 @@ C == External routines == external sandbox_complex -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') C == Initializations == diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_core.F b/src/nwdft/rt_tddft/openshell/zfock_os_core.F index 50db06fcb1..267a769e6b 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_core.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_core.F @@ -41,7 +41,7 @@ C == Variables == C xxx for SO -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_core_scalarzora.F b/src/nwdft/rt_tddft/openshell/zfock_os_core_scalarzora.F index f6ece27b88..fda68bb230 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_core_scalarzora.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_core_scalarzora.F @@ -35,7 +35,7 @@ C == Parameters == if (.not. do_zora) $ call errquit (pname//"called without ZORA active",0,0) - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'zfock_os_core_scalarzora.F') C @@ -92,7 +92,7 @@ C == External == if (.not. do_zora) $ call errquit (pname//"called without ZORA active",0,0) - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm (params,'zfock_os_core_scalarzora.F') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_coul.F b/src/nwdft/rt_tddft/openshell/zfock_os_coul.F index 8be347841a..6a6cb63dd0 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_coul.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_coul.F @@ -40,7 +40,7 @@ C double precision tol2e integer g_densre_tot !alpha+beta -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_coulcdfit.F b/src/nwdft/rt_tddft/openshell/zfock_os_coulcdfit.F index 58c001e859..700b9459e2 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_coulcdfit.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_coulcdfit.F @@ -38,7 +38,7 @@ C == Variables == integer g_densre_tot -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F b/src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F index 04556f1d70..e661ff2466 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_dftxc.F @@ -41,7 +41,7 @@ C integer g_densre_clones(2) double precision elapsed -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/openshell/zfock_os_exch.F b/src/nwdft/rt_tddft/openshell/zfock_os_exch.F index c5766c3bf4..a5ecdb7c4e 100644 --- a/src/nwdft/rt_tddft/openshell/zfock_os_exch.F +++ b/src/nwdft/rt_tddft/openshell/zfock_os_exch.F @@ -53,7 +53,7 @@ C double precision tol2e character*100 desc -C call rt_tddft_os_confirm (params) +C call rt_tddft_os_confirm (params,'junk') if (params%prof) call prof_start (elapsed) diff --git a/src/nwdft/rt_tddft/rtutils/rt_tddft_movecs_import.F b/src/nwdft/rt_tddft/rtutils/rt_tddft_movecs_import.F index c2d0beb34e..c27d633ac7 100644 --- a/src/nwdft/rt_tddft/rtutils/rt_tddft_movecs_import.F +++ b/src/nwdft/rt_tddft/rtutils/rt_tddft_movecs_import.F @@ -493,8 +493,7 @@ C (movecs header stuff) integer is character*255 rt_dmat_fname - - call rt_tddft_os_confirm (params) + call rt_tddft_os_confirm(params,'rt_tddft_movecs_import.F') me = ga_nodeid () diff --git a/src/nwdft/rt_tddft/rtutils/rt_tddft_project.F b/src/nwdft/rt_tddft/rtutils/rt_tddft_project.F index 05a81542a8..7108c1c660 100644 --- a/src/nwdft/rt_tddft/rtutils/rt_tddft_project.F +++ b/src/nwdft/rt_tddft/rtutils/rt_tddft_project.F @@ -99,7 +99,7 @@ c$$$ endif if (me.eq.0) then write(luout, *) pname//"Eigenvector matrix non-unitary" - call halt() + call rt_tddft_halt('rt_tddft_project.F') endif else