From 4d8adcd6a29d983f6a5d410fafaf4d96f0825c5b Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sun, 1 Sep 2024 15:07:01 +0200 Subject: [PATCH] fixed bug in RMP call --- src/MP/RMP.f90 | 12 ++++++------ src/QuAcK/RQuAcK.f90 | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/MP/RMP.f90 b/src/MP/RMP.f90 index daf3f1e..01e2288 100644 --- a/src/MP/RMP.f90 +++ b/src/MP/RMP.f90 @@ -1,4 +1,4 @@ -subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) +subroutine RMP(dotest,doMP2,doMP3,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) ! Moller-Plesset module @@ -13,15 +13,15 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) logical,intent(in) :: doMP3 logical,intent(in) :: regularize - integer,intent(in) :: nBas + integer,intent(in) :: nOrb integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF - double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: eHF(nOrb) + double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb) ! Local variables @@ -37,7 +37,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) if(doMP2) then call wall_time(start_MP) - call RMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF,Ec) + call RMP2(dotest,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF,Ec) call wall_time(end_MP) t_MP = end_MP - start_MP @@ -53,7 +53,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) if(doMP3) then call wall_time(start_MP) - call RMP3(nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) + call RMP3(nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF) call wall_time(end_MP) t_MP = end_MP - start_MP diff --git a/src/QuAcK/RQuAcK.f90 b/src/QuAcK/RQuAcK.f90 index 5725c4d..2457011 100644 --- a/src/QuAcK/RQuAcK.f90 +++ b/src/QuAcK/RQuAcK.f90 @@ -212,7 +212,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d if(doMP) then call wall_time(start_MP) - call RMP(dotest, doMP2, doMP3, reg_MP, nOrb, nOrb, nC, nO, nV, nR, ERI_MO, ENuc, ERHF, eHF) + call RMP(dotest, doMP2, doMP3, reg_MP, nOrb, nC, nO, nV, nR, ERI_MO, ENuc, ERHF, eHF) call wall_time(end_MP) t_MP = end_MP - start_MP