diff --git a/input/methods b/input/methods index c780ffc..08e2f4e 100644 --- a/input/methods +++ b/input/methods @@ -1,7 +1,7 @@ # RHF UHF KS MOM T F F F -# MP2* MP3 MP2-F12 - T F F +# MP2* MP3 + T F # CCD pCCD DCD CCSD CCSD(T) F F F F F # drCCD rCCD crCCD lCCD diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index ccda5a9..45aff76 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -8,7 +8,7 @@ program QuAcK logical :: doRHF,doUHF,doMOM logical :: dostab logical :: doKS - logical :: doMP2,doMP3,doMP2F12 + logical :: doMP2,doMP3 logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical :: doCIS,doCIS_D,doCID,doCISD,doFCI @@ -26,7 +26,7 @@ program QuAcK integer :: nR(nspin) integer :: nS(nspin) double precision :: ENuc,ERHF,EUHF,Norm - double precision :: EcMP2(3),EcMP3,EcMP2F12(3) + double precision :: EcMP2(3),EcMP3 double precision,allocatable :: ZNuc(:),rNuc(:,:) double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:) @@ -73,7 +73,6 @@ program QuAcK double precision,allocatable :: ERI_MO_bbbb(:,:,:,:) double precision,allocatable :: ERI_ERF_AO(:,:,:,:) double precision,allocatable :: ERI_ERF_MO(:,:,:,:) - double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:) double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK double precision :: start_int ,end_int ,t_int @@ -102,7 +101,6 @@ program QuAcK double precision :: start_qsGT ,end_qsGT ,t_qsGT double precision :: start_MP2 ,end_MP2 ,t_MP2 double precision :: start_MP3 ,end_MP3 ,t_MP3 - double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12 integer :: maxSCF_HF,n_diis_HF double precision :: thresh_HF,level_shift @@ -162,7 +160,7 @@ program QuAcK ! Which calculations do you want to do? call read_methods(doRHF,doUHF,doKS,doMOM, & - doMP2,doMP3,doMP2F12, & + doMP2,doMP3, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, & doCIS,doCIS_D,doCID,doCISD,doFCI, & @@ -521,30 +519,6 @@ program QuAcK end if -!------------------------------------------------------------------------ -! Compute MP2-F12 energy -!------------------------------------------------------------------------ - - if(doMP2F12) then - - call cpu_time(start_MP2F12) - -! Memory allocation for one- and two-electron integrals - - allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas)) - -! Read integrals - - call read_F12_integrals(nBas,S,ERI_AO,F12,Yuk,FC) - call MP2F12(nBas,nC,nO,nV,ERI_AO,F12,Yuk,FC,ERHF,eHF,cHF) - call cpu_time(end_MP2F12) - - t_MP2F12 = end_MP2F12 - start_MP2F12 - write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2-F12 = ',t_MP2F12,' seconds' - write(*,*) - - end if - !------------------------------------------------------------------------ ! Perform CCD calculation !------------------------------------------------------------------------ diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90 index c46cb19..990cb3c 100644 --- a/src/QuAcK/read_methods.f90 +++ b/src/QuAcK/read_methods.f90 @@ -1,5 +1,5 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & - doMP2,doMP3,doMP2F12, & + doMP2,doMP3, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, & doCIS,doCIS_D,doCID,doCISD,doFCI, & @@ -17,7 +17,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & ! Input variables logical,intent(out) :: doRHF,doUHF,doKS,doMOM - logical,intent(out) :: doMP2,doMP3,doMP2F12 + logical,intent(out) :: doMP2,doMP3 logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI @@ -43,7 +43,6 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & doMP2 = .false. doMP3 = .false. - doMP2F12 = .false. doCCD = .false. dopCCD = .false. @@ -96,10 +95,9 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & ! Read MPn methods read(1,*) - read(1,*) answer1,answer2,answer3 + read(1,*) answer1,answer2 if(answer1 == 'T') doMP2 = .true. if(answer2 == 'T') doMP3 = .true. - if(answer3 == 'T') doMP2F12 = .true. ! Read CC methods