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option file for integrals

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This commit is contained in:
Pierre-Francois Loos 2019-03-13 10:42:43 +01:00
parent 9f4819bd25
commit 2c5e48aa1a
2 changed files with 19 additions and 25 deletions
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6
src/IntPak/Compute2eInt.f90
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@ -1,4 +1,4 @@
subroutine Compute2eInt(debug,iType,nShell, & subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
ExpS,KG,DG,ExpG, & ExpS,KG,DG,ExpG, &
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt) np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt)
@ -12,6 +12,7 @@ subroutine Compute2eInt(debug,iType,nShell, &
! Input variables ! Input variables
logical,intent(in) :: debug logical,intent(in) :: debug
logical,intent(in) :: chemist_notation
integer,intent(in) :: iType,nShell integer,intent(in) :: iType,nShell
double precision,intent(in) :: ExpS double precision,intent(in) :: ExpS
integer,intent(in) :: KG integer,intent(in) :: KG
@ -22,7 +23,6 @@ subroutine Compute2eInt(debug,iType,nShell, &
! Local variables ! Local variables
logical :: chemist_notation
integer :: KBra(2),KKet(2) integer :: KBra(2),KKet(2)
double precision :: CenterBra(2,3),CenterKet(2,3) double precision :: CenterBra(2,3),CenterKet(2,3)
integer :: TotAngMomBra(2),TotAngMomKet(2) integer :: TotAngMomBra(2),TotAngMomKet(2)
@ -47,8 +47,6 @@ subroutine Compute2eInt(debug,iType,nShell, &
integer,intent(out) :: np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt integer,intent(out) :: np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt
chemist_notation = .true.
np2eInt = 0 np2eInt = 0
nSigp2eInt = 0 nSigp2eInt = 0

38
src/IntPak/IntPak.f90
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@ -4,8 +4,20 @@ program IntPak
include 'parameters.h' include 'parameters.h'
logical :: debug logical :: debug
logical :: doOv,doKin,doNuc,doERI,doF12,doYuk,doErf logical :: chemist_notation
logical :: do3eInt(n3eInt),do4eInt(n4eInt)
logical :: doOv
logical :: doKin
logical :: doNuc
logical :: doERI
logical :: doF12
logical :: doYuk
logical :: doErf
logical :: do3eInt(n3eInt)
logical :: do4eInt(n4eInt)
integer :: NAtoms,NBasis,iType integer :: NAtoms,NBasis,iType
double precision :: ExpS double precision :: ExpS
integer :: KG integer :: KG
@ -38,28 +50,12 @@ program IntPak
write(*,*) '********************************' write(*,*) '********************************'
write(*,*) write(*,*)
! Debugger on? ! Read options for integral calculations
debug = .false. call read_options(debug,chemist_notation,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
! debug = .true.
! Which integrals do you want? ! Which integrals do you want?
doOv = .true.
doKin = .true.
doNuc = .true.
doERI = .true.
doF12 = .false.
doYuk = .false.
doErf = .false.
do3eInt(1) = .false.
do3eInt(2) = .false.
do3eInt(3) = .false.
do4eInt(1) = .false.
do4eInt(2) = .false.
do4eInt(3) = .false.
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read input information ! Read input information
@ -183,7 +179,7 @@ program IntPak
ExpG = (/ 0d0 /) ExpG = (/ 0d0 /)
call cpu_time(start_2eInt(iType)) call cpu_time(start_2eInt(iType))
call Compute2eInt(debug,iType,nShell, & call Compute2eInt(debug,chemist_notation,iType,nShell, &
ExpS,KG,DG,ExpG, & ExpS,KG,DG,ExpG, &
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType)) np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType))