diff --git a/input/basis b/input/basis index 75624ff..b9ca7b5 100644 --- a/input/basis +++ b/input/basis @@ -1,7 +1,9 @@ -1 2 +1 3 S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 S 1 1.00 - 0.2979640 1.0000000 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/input/int b/input/int index ed14d90..86aa017 100644 --- a/input/int +++ b/input/int @@ -1,7 +1,7 @@ # Debuggin mode? F # Chemist notation for two-electron integral? - F + T # Exposant of the Slater geminal 1.0 # One-electron integrals: Ov Kin Nuc diff --git a/input/weight b/input/weight index 75624ff..b9ca7b5 100644 --- a/input/weight +++ b/input/weight @@ -1,7 +1,9 @@ -1 2 +1 3 S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 S 1 1.00 - 0.2979640 1.0000000 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/src/MCQC/AOtoMO_integral_transform.f90 b/src/MCQC/AOtoMO_integral_transform.f90 index 27bd89d..1320df9 100644 --- a/src/MCQC/AOtoMO_integral_transform.f90 +++ b/src/MCQC/AOtoMO_integral_transform.f90 @@ -22,7 +22,8 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis) ! Memory allocation allocate(scr(nBas,nBas,nBas,nBas)) - scr = 0d0 + scr(:,:,:,:) = 0d0 + do l=1,nBas do si=1,nBas do la=1,nBas @@ -34,12 +35,13 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis) enddo enddo enddo - + + ERI_MO_basis(:,:,:,:) = 0d0 + do l=1,nBas do la=1,nBas do nu=1,nBas do i=1,nBas - ERI_MO_basis(i,nu,la,l) = 0d0 do mu=1,nBas ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i)*scr(mu,nu,la,l) enddo @@ -48,7 +50,8 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis) enddo enddo - scr = 0d0 + scr(:,:,:,:) = 0d0 + do l=1,nBas do k=1,nBas do la=1,nBas @@ -61,11 +64,12 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis) enddo enddo + ERI_MO_basis(:,:,:,:) = 0d0 + do l=1,nBas do k=1,nBas do j=1,nBas do i=1,nBas - ERI_MO_basis(i,j,k,l) = 0d0 do nu=1,nBas ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l) enddo