CCD is working

input/basis

@@ -1,9 +1,20 @@
-1   3
+1   5
-S   3   1.00
+S   6   1.00
-     38.3600000              0.0238090        
+   1264.5857000              0.0019448        
-      5.7700000              0.1548910        
+    189.9368100              0.0148351        
-      1.2400000              0.4699870        
+     43.1590890              0.0720906        
-S   1   1.00
+     12.0986630              0.2371542        
-      0.2976000              1.0000000        
+      3.8063232              0.4691987        
-P   1   1.00
+      1.2728903              0.3565202        
-      1.2750000              1.0000000 
+S    3   1.00
+      3.1964631             -0.1126487
+      0.7478133             -0.2295064
+      0.2199663              1.1869167
+S    1   1.00
+      0.0823099              1.0000000
+P    3   1.00
+      3.1964631             0.0559802        
+      0.7478133             0.2615506        
+      0.2199663             0.7939723        
+P    1   1.00
+      0.0823099              1.0000000

input/int

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

input/molecule

@@ -1,4 +1,4 @@
 # nAt nEl nCore nRyd
-  1   2   0     0
+  1   4   0     0   
 # Znuc   x            y           z
-  He      0.0          0.0         0.0
+  Be     0.0          0.0         0.0

input/weight

@@ -1,9 +1,20 @@
-1   3
+1   5
-S   3   1.00
+S   6   1.00
-     38.3600000              0.0238090        
+   1264.5857000              0.0019448        
-      5.7700000              0.1548910        
+    189.9368100              0.0148351        
-      1.2400000              0.4699870        
+     43.1590890              0.0720906        
-S   1   1.00
+     12.0986630              0.2371542        
-      0.2976000              1.0000000        
+      3.8063232              0.4691987        
-P   1   1.00
+      1.2728903              0.3565202        
-      1.2750000              1.0000000 
+S    3   1.00
+      3.1964631             -0.1126487
+      0.7478133             -0.2295064
+      0.2199663              1.1869167
+S    1   1.00
+      0.0823099              1.0000000
+P    3   1.00
+      3.1964631             0.0559802        
+      0.7478133             0.2615506        
+      0.2199663             0.7939723        
+P    1   1.00
+      0.0823099              1.0000000

src/MCQC/MCQC.f90

@@ -14,7 +14,6 @@ program MCQC
   integer                       :: nNuc,nBas,nBasCABS,nEl,nC,nO,nV,nR,nS
   double precision              :: ENuc,ERHF,Norm
   double precision              :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
-  double precision              :: EcCCD,EcCCSD,EcCCSDT
 
   double precision,allocatable  :: ZNuc(:),rNuc(:,:),cHF(:,:),eHF(:),eG0W0(:),PHF(:,:)
 
@@ -33,7 +32,6 @@ program MCQC
   double precision              :: start_MOM    ,end_MOM      ,t_MOM
   double precision              :: start_CCD    ,end_CCD      ,t_CCD
   double precision              :: start_CCSD   ,end_CCSD     ,t_CCSD
-  double precision              :: start_CCSDT  ,end_CCSDT    ,t_CCSDT
   double precision              :: start_CIS    ,end_CIS      ,t_CIS
   double precision              :: start_TDHF   ,end_TDHF     ,t_TDHF
   double precision              :: start_ADC    ,end_ADC      ,t_ADC
@@ -202,7 +200,6 @@ program MCQC
 ! AO to MO integral transform for post-HF methods
 !------------------------------------------------------------------------
 
-  call chem_to_phys_ERI(nBas,ERI_AO_basis)
   call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
 
 !------------------------------------------------------------------------
@@ -265,7 +262,7 @@ program MCQC
   if(doCCD) then
 
     call cpu_time(start_CCD)
-    call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCD)
+    call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
     call cpu_time(end_CCD)
 
     t_CCD = end_CCD - start_CCD
@@ -281,20 +278,9 @@ program MCQC
   if(doCCSD) then
 
     call cpu_time(start_CCSD)
-    call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCSD)
+    call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
     call cpu_time(end_CCSD)
 
-!   if(doCCSDT) then
-      call cpu_time(start_CCSDT)
-!     call CCSDT(nBas,nEl,ERI_MO_basis,ENuc,ERHF,EcCCSD,eHF,cHF,EcCCSDT)
-      call cpu_time(end_CCSDT)
- 
-!     t_CCSDT = end_CCSDT - start_CCSDT
-!     write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for (T) = ',t_CCSDT,' seconds'
-!     write(*,*)
-
-!   end if 
-
     t_CCSD = end_CCSD - start_CCSD
     write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
     write(*,*)

src/MCQC/read_geometry.f90

@@ -1,4 +1,4 @@
-subroutine read_geometry(nAt,ZNuc,rA,ENuc)
+subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
 
 ! Read molecular geometry
 
@@ -8,7 +8,7 @@ subroutine read_geometry(nAt,ZNuc,rA,ENuc)
 
 ! Ouput variables
 
-  integer,intent(in)            :: nAt
+  integer,intent(in)            :: nNuc
 
 ! Local variables
 
@@ -19,7 +19,7 @@ subroutine read_geometry(nAt,ZNuc,rA,ENuc)
 
 ! Ouput variables
 
-  double precision,intent(out)  :: ZNuc(NAt),rA(nAt,ncart),ENuc
+  double precision,intent(out)  :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
 
 ! Open file with geometry specification
 
@@ -31,8 +31,8 @@ subroutine read_geometry(nAt,ZNuc,rA,ENuc)
   read(1,*) 
   read(1,*) 
 
-  do i=1,nAt
+  do i=1,nNuc
-    read(1,*) El,rA(i,1),rA(i,2),rA(i,3)
+    read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
     ZNuc(i) = element_number(El)
   enddo
 
@@ -40,9 +40,9 @@ subroutine read_geometry(nAt,ZNuc,rA,ENuc)
 
   ENuc = 0
 
-  do i=1,nAt-1
+  do i=1,nNuc-1
-    do j=i+1,nAt
+    do j=i+1,nNuc
-      RAB = (rA(i,1)-rA(j,1))**2 + (rA(i,2)-rA(j,2))**2 + (rA(i,3)-rA(j,3))**2
+      RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
       ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB)
     enddo
   enddo
@@ -54,10 +54,10 @@ subroutine read_geometry(nAt,ZNuc,rA,ENuc)
   write(*,'(A28)') '------------------'
   write(*,'(A28)') 'Molecular geometry'
   write(*,'(A28)') '------------------'
-  do i=1,NAt
+  do i=1,nNuc
     write(*,'(A28,1X,I16)') 'Atom n. ',i
     write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i)
-    write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rA(i,j),j=1,ncart)
+    write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rNuc(i,j),j=1,ncart)
   enddo
   write(*,*)
   write(*,'(A28)') '------------------'

src/MCQC/read_integrals.f90

@@ -13,6 +13,7 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
   logical                       :: debug
   integer                       :: mu,nu,la,si
   double precision              :: Ov,Kin,Nuc,ERI
+  double precision              :: scale
 
 ! Output variables
 
@@ -22,6 +23,8 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
 
   debug = .false.
 
+  scale = 1d0
+
   open(unit=8 ,file='int/Ov.dat')
   open(unit=9 ,file='int/Kin.dat')
   open(unit=10,file='int/Nuc.dat')
@@ -41,7 +44,7 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
   T = 0d0
   do 
     read(9,*,end=9) mu,nu,Kin
-    T(mu,nu) = Kin
+    T(mu,nu) = Kin/scale**2
   enddo
   9 close(unit=9)
 
@@ -63,21 +66,23 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
   G = 0d0
   do 
     read(11,*,end=11) mu,nu,la,si,ERI
-!   (12|34)
+
+    ERI = ERI/scale
+!   <12|34>
     G(mu,nu,la,si) = ERI
-!   (21|34)
+!   <32|14>
-    G(nu,mu,la,si) = ERI
+    G(la,nu,mu,si) = ERI
-!   (12|43)
+!   <14|32>
-    G(mu,nu,si,la) = ERI
+    G(mu,si,la,nu) = ERI
-!   (21|43)
+!   <34|12>
-    G(nu,mu,si,la) = ERI
-!   (34|12)
     G(la,si,mu,nu) = ERI
-!   (43|12)
+!   <41|23>
-    G(si,la,mu,nu) = ERI
+    G(si,mu,nu,la) = ERI
-!   (34|21)
+!   <23|41>
-    G(la,si,nu,mu) = ERI
+    G(nu,la,si,mu) = ERI
-!   (43|21)
+!   <21|43>
+    G(nu,mu,si,la) = ERI
+!   <43|21>
     G(si,la,nu,mu) = ERI
   enddo
   11 close(unit=11)

src/MCQC/read_molecule.f90

@@ -1,6 +1,6 @@
-subroutine read_molecule(nAt,nEl,nO,nCore,nRyd)
+subroutine read_molecule(nNuc,nEl,nO,nC,nR)
 
-! Read number of atoms nAt and number of electrons nEl
+! Read number of atoms and number of electrons 
 
   implicit none
 
@@ -8,7 +8,7 @@ subroutine read_molecule(nAt,nEl,nO,nCore,nRyd)
 
 ! Input variables
 
-  integer,intent(out)           :: nAt,nEl,nO,nCore,nRyd
+  integer,intent(out)           :: nNuc,nEl,nO,nC,nR
 
 ! Open file with geometry specification
 
@@ -17,14 +17,14 @@ subroutine read_molecule(nAt,nEl,nO,nCore,nRyd)
 ! Read number of atoms and number of electrons
 
   read(1,*) 
-  read(1,*) nAt,nEl,nCore,nRyd
+  read(1,*) nNuc,nEl,nC,nR
 
   nO = nEl/2
 
 ! Print results
 
   write(*,'(A28)') '----------------------'
-  write(*,'(A28,1X,I16)') 'Number of atoms',nAt
+  write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
   write(*,'(A28)') '----------------------'
   write(*,*)
   write(*,'(A28)') '----------------------'