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Pierre-Francois Loos 2019-03-15 23:18:41 +01:00
parent 9053823050
commit 12d5e8ffd3
4 changed files with 24 additions and 16 deletions
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12
input/basis
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@ -1,7 +1,9 @@
1 2 1 3
S 3 1.00 S 3 1.00
38.4216340 0.0237660 38.3600000 0.0238090
5.7780300 0.1546790 5.7700000 0.1548910
1.2417740 0.4696300 1.2400000 0.4699870
S 1 1.00 S 1 1.00
0.2979640 1.0000000 0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000

2
input/int
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@ -1,7 +1,7 @@
# Debuggin mode? # Debuggin mode?
F F
# Chemist notation for two-electron integral? # Chemist notation for two-electron integral?
F T
# Exposant of the Slater geminal # Exposant of the Slater geminal
1.0 1.0
# One-electron integrals: Ov Kin Nuc # One-electron integrals: Ov Kin Nuc

12
input/weight
View File

@ -1,7 +1,9 @@
1 2 1 3
S 3 1.00 S 3 1.00
38.4216340 0.0237660 38.3600000 0.0238090
5.7780300 0.1546790 5.7700000 0.1548910
1.2417740 0.4696300 1.2400000 0.4699870
S 1 1.00 S 1 1.00
0.2979640 1.0000000 0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000

14
src/MCQC/AOtoMO_integral_transform.f90
View File

@ -22,7 +22,8 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
! Memory allocation ! Memory allocation
allocate(scr(nBas,nBas,nBas,nBas)) allocate(scr(nBas,nBas,nBas,nBas))
scr = 0d0 scr(:,:,:,:) = 0d0
do l=1,nBas do l=1,nBas
do si=1,nBas do si=1,nBas
do la=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 enddo
enddo enddo
ERI_MO_basis(:,:,:,:) = 0d0
do l=1,nBas do l=1,nBas
do la=1,nBas do la=1,nBas
do nu=1,nBas do nu=1,nBas
do i=1,nBas do i=1,nBas
ERI_MO_basis(i,nu,la,l) = 0d0
do mu=1,nBas 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) ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i)*scr(mu,nu,la,l)
enddo enddo
@ -48,7 +50,8 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
enddo enddo
enddo enddo
scr = 0d0 scr(:,:,:,:) = 0d0
do l=1,nBas do l=1,nBas
do k=1,nBas do k=1,nBas
do la=1,nBas do la=1,nBas
@ -61,11 +64,12 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
enddo enddo
enddo enddo
ERI_MO_basis(:,:,:,:) = 0d0
do l=1,nBas do l=1,nBas
do k=1,nBas do k=1,nBas
do j=1,nBas do j=1,nBas
do i=1,nBas do i=1,nBas
ERI_MO_basis(i,j,k,l) = 0d0
do nu=1,nBas 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) ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l)
enddo enddo