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fixed bug in RMP call

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This commit is contained in:
Abdallah Ammar 2024-09-01 15:07:01 +02:00
parent fe1abef827
commit 4d8adcd6a2
2 changed files with 7 additions and 7 deletions
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12
src/MP/RMP.f90
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@ -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

2
src/QuAcK/RQuAcK.f90
View File

@ -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