FC for MP3

INSTALL.txt

@@ -1,12 +1,17 @@
 * define $QUACK_ROOT  
+* ninja
+* opam
+ opam install ocamlc dune lacaml getopt zarith gmp alcotest 
+* cmake
+* wget
+* autoconf
+* automake
 * blas 
 * lapack
-* ninja
 * gfortran
 * python3
 * libtool
-* opam
+
-* cmake
+- problems with libxc install
-* wget
+- make clean in $QUACK_ROOT does not work
-* automake
 

input/methods

@@ -1,7 +1,7 @@
 # RHF UHF KS  MOM
-  F   F   T   F
+  T   F   F   F
 # MP2* MP3 MP2-F12
-  F   F   F
+  F   T   F
 # CCD CCSD CCSD(T) 
   F   F    F
 # drCCD rCCD lCCD pCCD

input/options

@@ -1,18 +1,18 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type
-       128    0.0000001  T     5      1          1
+       128    0.0000001  T    10      1          1
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
       64     0.0000001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         T   T       T       T              T 
+         F   T       F       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
       256    0.00001 T    5      T   0.0  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta        COHSEX SOSEX TDA_W G0W GW0 
          256    0.00001   T    5     T  0.0         F      F     F     F   F  
 # ACFDT: AC Kx  XBS
-         T  F   T
+         F  F   T
 # BSE: BSE dBSE dTDA evDyn
-        T    T    T    F
+        F    T    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
          1000000 100000 10    0.3 10000 1234  T

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
 
 H 0.0 0.0 0.0
-H 0.0 0.0 1.4
+H 0.0 0.0 5.0

src/HF/print_UHF.f90

@@ -66,7 +66,7 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
   write(*,'(A40,1X,F16.10,A3)') ' Potential    a  energy: ',EV(1),' au'
   write(*,'(A40,1X,F16.10,A3)') ' Potential    b  energy: ',EV(2),' au'
   write(*,'(A60)')              '-------------------------------------------------'
-  write(*,'(A40,1X,F16.10,A3)') ' Two-electron a  energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
+  write(*,'(A40,1X,F16.10,A3)') ' Two-electron    energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
   write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
   write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
   write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'

src/MP/MP3.f90

@@ -1,4 +1,4 @@
-subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
+subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,e,ENuc,EHF)
 
 ! Perform third-order Moller-Plesset calculation
 
@@ -6,10 +6,14 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
 ! Input variables
 
-  integer,intent(in)            :: nBas,nEl
+  integer,intent(in)            :: nBasin
+  integer,intent(in)            :: nCin
+  integer,intent(in)            :: nOin
+  integer,intent(in)            :: nVin
+  integer,intent(in)            :: nRin
   double precision,intent(in)   :: ENuc,EHF
-  double precision,intent(in)   :: e(nBas)
+  double precision,intent(in)   :: e(nBasin)
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: ERI(nBasin,nBasin,nBasin,nBasin)
 
 ! Local variables
 
@@ -17,7 +21,11 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
   double precision              :: eps1,eps2,E3a,E3b,E3c
   double precision              :: EcMP3
 
-  integer                       :: nBas2,nO,nV
+  integer                       :: nBas
+  integer                       :: nC
+  integer                       :: nO
+  integer                       :: nV
+  integer                       :: nR
   integer                       :: i,j,k,l,a,b,c,d
 
   double precision,allocatable  :: se(:)
@@ -44,32 +52,31 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
 ! Spatial to spin orbitals
 
-  nBas2 = 2*nBas
+  nBas = 2*nBasin
+  nC   = 2*nCin
+  nO   = 2*nOin
+  nV   = 2*nVin
+  nR   = 2*nRin
 
-  allocate(se(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
+  allocate(se(nBas),sERI(nBas,nBas,nBas,nBas))
 
-  call spatial_to_spin_MO_energy(nBas,e,nBas2,se)
+  call spatial_to_spin_MO_energy(nBasin,e,nBas,se)
-  call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
+  call spatial_to_spin_ERI(nBasin,ERI,nBas,sERI)
 
 ! Antysymmetrize ERIs
 
-  allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
+  allocate(dbERI(nBas,nBas,nBas,nBas))
 
-  call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
+  call antisymmetrize_ERI(2,nBas,sERI,dbERI)
 
   deallocate(sERI)
 
-! Define occupied and virtual spaces
-
-  nO = nEl
-  nV = nBas2 - nO
-
 ! Form energy denominator
 
   allocate(eO(nO),eV(nV))
 
   eO(:) = se(1:nO)
-  eV(:) = se(nO+1:nBas2)
+  eV(:) = se(nO+1:nBas)
 
   deallocate(se)
 
@@ -78,10 +85,10 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
   allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VVOO(nV,nV,nO,nO),VVVV(nV,nV,nV,nV))
 
   OOOO(:,:,:,:) = dbERI(   1:nO  ,   1:nO  ,   1:nO  ,   1:nO  )
-  OOVV(:,:,:,:) = dbERI(   1:nO   ,   1:nO   ,nO+1:nBas2,nO+1:nBas2)
+  OOVV(:,:,:,:) = dbERI(   1:nO  ,   1:nO  ,nO+1:nBas,nO+1:nBas)
-  OVVO(:,:,:,:) = dbERI(   1:nO   ,nO+1:nBas2,nO+1:nBas2,   1:nO   )
+  OVVO(:,:,:,:) = dbERI(   1:nO  ,nO+1:nBas,nO+1:nBas,   1:nO  )
-  VVOO(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,   1:nO   ,   1:nO   )
+  VVOO(:,:,:,:) = dbERI(nO+1:nBas,nO+1:nBas,   1:nO  ,   1:nO  )
-  VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
+  VVVV(:,:,:,:) = dbERI(nO+1:nBas,nO+1:nBas,nO+1:nBas,nO+1:nBas)
 
   deallocate(dbERI)
 
@@ -89,10 +96,10 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
   E2 = 0d0
 
-  do i=1,nO
+  do i=nC+1,nO
-    do j=1,nO
+    do j=nC+1,nO
-      do a=1,nV
+      do a=1,nV-nR
-        do b=1,nV
+        do b=1,nV-nR
 
           eps = eO(i) + eO(j) - eV(a) - eV(b)
          
@@ -109,12 +116,12 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
   E3a = 0d0
 
-  do i=1,nO
+  do i=nC+1,nO
-    do j=1,nO
+    do j=nC+1,nO
-      do k=1,nO
+      do k=nC+1,nO
-        do l=1,nO
+        do l=nC+1,nO
-          do a=1,nV
+          do a=1,nV-nR
-            do b=1,nV
+            do b=1,nV-nR
 
               eps1 = eO(i) + eO(j) - eV(a) - eV(b) 
               eps2 = eO(k) + eO(l) - eV(a) - eV(b) 
@@ -130,12 +137,12 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
   E3b = 0d0
 
-  do i=1,nO
+  do i=nC+1,nO
-    do j=1,nO
+    do j=nC+1,nO
-      do a=1,nV
+      do a=1,nV-nR
-        do b=1,nV
+        do b=1,nV-nR
-          do c=1,nV
+          do c=1,nV-nR
-            do d=1,nV
+            do d=1,nV-nR
 
               eps1 = eO(i) + eO(j) - eV(a) - eV(b) 
               eps2 = eO(i) + eO(j) - eV(c) - eV(d) 
@@ -151,12 +158,12 @@ subroutine MP3(nBas,nEl,ERI,e,ENuc,EHF)
 
   E3c = 0d0
 
-  do i=1,nO
+  do i=nC+1,nO
-    do j=1,nO
+    do j=nC+1,nO
-      do k=1,nO
+      do k=nC+1,nO
-        do a=1,nV
+        do a=1,nV-nR
-          do b=1,nV
+          do b=1,nV-nR
-            do c=1,nV
+            do c=1,nV-nR
 
               eps1 = eO(i) + eO(j) - eV(a) - eV(b) 
               eps2 = eO(i) + eO(k) - eV(a) - eV(c) 

src/QuAcK/QuAcK.f90

@@ -473,7 +473,7 @@ program QuAcK
 
     else
 
-      call MP3(nBas,nEl,ERI_MO,eHF,ENuc,ERHF)
+      call MP3(nBas,nC,nO,nV,nR,ERI_MO,eHF,ENuc,ERHF)
 
     end if