add ccsd

src/ccsd/80.ccsd_spin.bats

@@ -0,0 +1,225 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run() {
+  thresh1=1e-6
+  thresh2=1e-6
+  test_exe scf || skip
+  qp set_file $1
+  qp edit --check
+  #qp run scf
+  qp set_frozen_core
+  qp set utils_cc cc_par_t true
+  qp set utils_cc cc_thresh_conv 1e-12
+  file="$(echo $1 | sed 's/.ezfio//g')"
+  qp run ccsd_spin_orb | tee $file.ccsd.out
+  energy1="$(grep 'E(CCSD)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
+  energy2="$(grep 'E(T)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
+  #rm $file.ccsd.out
+  eq $energy1 $2 $thresh1
+  eq $energy2 $3 $thresh2
+}
+
+@test "b2_stretched" {
+run  b2_stretched.ezfio -49.136487344382 -0.003497589175
+}
+
+@test "be" {
+run  be.ezfio -14.623559003577 -0.000230982022
+}
+
+@test "c2h2" {
+run  c2h2.ezfio -12.394008897618 -0.010790491561
+}
+
+@test "ch4" {
+run  ch4.ezfio -40.390721785799 -0.004476100282
+}
+
+@test "clf" {
+run  clf.ezfio -559.186562904081 -0.006577143392
+}
+
+@test "clo" {
+run  clo.ezfio -534.564874409332 -0.007584571424
+}
+
+@test "co2" {
+run  co2.ezfio -188.129602527766 -0.018040668885
+}
+
+@test "dhno" {
+run  dhno.ezfio -130.816650109473 -0.012197331453
+}
+
+@test "f2" {
+run  f2.ezfio -199.287826338097 -0.017592872692
+}
+
+@test "f" {
+run  f.ezfio -99.616644511121 -0.003624525307
+}
+
+@test "h2o2" {
+run  h2o2.ezfio -151.182552729963 -0.009511682086
+}
+
+@test "h2o" {
+run  h2o.ezfio -76.237710276526 -0.003001800577
+}
+
+@test "h2s" {
+run  h2s.ezfio -398.861214015390 -0.003300559757
+}
+
+@test "h3coh" {
+run  h3coh.ezfio -115.221296424969 -0.003566171432
+}
+
+@test "hbo" {
+run  hbo.ezfio -100.213539770415 -0.006851489212
+}
+
+@test "hcn" {
+run  hcn.ezfio -93.190247992657 -0.013418135043
+}
+
+@test "hco" {
+run  hco.ezfio -113.405413962350 -0.007973455337
+}
+
+@test "lif" {
+run  lif.ezfio -107.270402903250 -0.007742969005
+}
+
+@test "n2" {
+run  n2.ezfio -109.355358930472 -0.018477744342
+}
+
+@test "n2h4" {
+run  n2h4.ezfio -111.556885923139 -0.009048077008
+}
+
+@test "nh3" {
+run  nh3.ezfio -56.465503060954 -0.007638273755
+}
+
+@test "oh" {
+run  oh.ezfio -75.614606132774 -0.004126661739
+}
+
+@test "sih2_3b1" {
+run  sih2_3b1.ezfio -290.016780973072 -0.000497825874
+}
+
+@test "sih3" {
+run  sih3.ezfio -5.575343504534 -0.002094123268
+}
+
+@test "so" {
+run  so.ezfio -26.035945178665 -0.010594351274
+}
+
+#@test "b2_stretched" {
+#run  b2_stretched.ezfio -49.136487344382 -49.139984933557
+#}
+#
+#@test "be" {
+#run  be.ezfio -14.623559003577 -14.623789985599
+#}
+#
+#@test "c2h2" {
+#run  c2h2.ezfio -12.394008897618 -12.404799389179
+#}
+#
+#@test "ch4" {
+#run  ch4.ezfio -40.390721784961 -40.395197884406
+#}
+#
+#@test "clf" {
+#run  clf.ezfio -559.186562906072 -559.193140046904
+#}
+#
+#@test "clo" {
+#run  clo.ezfio -534.564874409333 -534.572458980757
+#}
+#
+#@test "co2" {
+#run  co2.ezfio -188.129602511724 -188.147643198675
+#}
+#
+#@test "dhno" {
+#run  dhno.ezfio -130.816650109473 -130.828847440925
+#}
+#
+#@test "f2" {
+#run  f2.ezfio -199.287826338097 -199.305419210789
+#}
+#
+#@test "f" {
+#run  f.ezfio -99.616644511120 -99.620269036428
+#}
+#
+#@test "h2o2" {
+#run  h2o2.ezfio -151.182552729963 -151.192064412049
+#}
+#
+#@test "h2o" {
+#run  h2o.ezfio -76.237710276526 -76.240712077103
+#}
+#
+#@test "h2s" {
+#run  h2s.ezfio -398.861214015416 -398.864514575146
+#}
+#
+#@test "h3coh" {
+#run  h3coh.ezfio -115.221296424969 -115.224862596401
+#}
+#
+#@test "hbo" {
+#run  hbo.ezfio -100.213539770415 -100.220391259627
+#}
+#
+#@test "hcn" {
+#run  hcn.ezfio -93.190247983000 -93.203666131216
+#}
+#
+#@test "hco" {
+#run  hco.ezfio -113.405413962350 -113.413387417687
+#}
+#
+#@test "lif" {
+#run  lif.ezfio -107.270402903211 -107.278145872216
+#}
+#
+#@test "n2" {
+#run  n2.ezfio -109.355358930472 -109.373836674814
+#}
+#
+#@test "n2h4" {
+#run  n2h4.ezfio -111.556885922642 -111.565934000556
+#}
+#
+#@test "nh3" {
+#run  nh3.ezfio -56.465503060954 -56.473141334709
+#}
+#
+#@test "oh" {
+#run  oh.ezfio -75.614606131897 -75.618732794235
+#}
+#
+#@test "sih2_3b1" {
+#run  sih2_3b1.ezfio -290.016780973071 -290.017278798946
+#}
+#
+#@test "sih3" {
+#run  sih3.ezfio -5.575343504534 -5.577437627802
+#}
+#
+#@test "so" {
+#run  so.ezfio -26.035945181998 -26.046539528491
+#}
+

src/ccsd/81.ccsd_space.bats

@@ -0,0 +1,225 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run() {
+  thresh1=1e-6
+  thresh2=1e-6
+  test_exe scf || skip
+  qp set_file $1
+  qp edit --check
+  #qp run scf
+  qp set_frozen_core
+  qp set utils_cc cc_par_t true
+  qp set utils_cc cc_thresh_conv 1e-12
+  file="$(echo $1 | sed 's/.ezfio//g')"
+  qp run ccsd_space_orb | tee $file.ccsd.out
+  energy1="$(grep 'E(CCSD)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
+  energy2="$(grep 'E(T)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
+  #rm $file.ccsd.out
+  eq $energy1 $2 $thresh1
+  eq $energy2 $3 $thresh2
+}
+
+@test "b2_stretched" {
+run  b2_stretched.ezfio -49.136487344382 -0.003497589175
+}
+
+@test "be" {
+run  be.ezfio -14.623559003577 -0.000230982022
+}
+
+@test "c2h2" {
+run  c2h2.ezfio -12.394008897618 -0.010790491561
+}
+
+@test "ch4" {
+run  ch4.ezfio -40.390721785799 -0.004476100282
+}
+
+@test "clf" {
+run  clf.ezfio -559.186562904081 -0.006577143392
+}
+
+#@test "clo" {
+#run  clo.ezfio -534.564874409332 -0.007584571424
+#}
+
+@test "co2" {
+run  co2.ezfio -188.129602527766 -0.018040668885
+}
+
+#@test "dhno" {
+#run  dhno.ezfio -130.816650109473 -0.012197331453
+#}
+
+@test "f2" {
+run  f2.ezfio -199.287826338097 -0.017592872692
+}
+
+#@test "f" {
+#run  f.ezfio -99.616644511121 -0.003624525307
+#}
+
+@test "h2o2" {
+run  h2o2.ezfio -151.182552729963 -0.009511682086
+}
+
+@test "h2o" {
+run  h2o.ezfio -76.237710276526 -0.003001800577
+}
+
+@test "h2s" {
+run  h2s.ezfio -398.861214015390 -0.003300559757
+}
+
+@test "h3coh" {
+run  h3coh.ezfio -115.221296424969 -0.003566171432
+}
+
+@test "hbo" {
+run  hbo.ezfio -100.213539770415 -0.006851489212
+}
+
+@test "hcn" {
+run  hcn.ezfio -93.190247992657 -0.013418135043
+}
+
+#@test "hco" {
+#run  hco.ezfio -113.405413962350 -0.007973455337
+#}
+
+@test "lif" {
+run  lif.ezfio -107.270402903250 -0.007742969005
+}
+
+@test "n2" {
+run  n2.ezfio -109.355358930472 -0.018477744342
+}
+
+@test "n2h4" {
+run  n2h4.ezfio -111.556885923139 -0.009048077008
+}
+
+@test "nh3" {
+run  nh3.ezfio -56.465503060954 -0.007638273755
+}
+
+#@test "oh" {
+#run  oh.ezfio -75.614606132774 -0.004126661739
+#}
+
+#@test "sih2_3b1" {
+#run  sih2_3b1.ezfio -290.016780973072 -0.000497825874
+#}
+
+#@test "sih3" {
+#run  sih3.ezfio -5.575343504534 -0.002094123268
+#}
+
+#@test "so" {
+#run  so.ezfio -26.035945178665 -0.010594351274
+#}
+
+#@test "b2_stretched" {
+#run  b2_stretched.ezfio -49.136487344382 -49.139984933557
+#}
+#
+#@test "be" {
+#run  be.ezfio -14.623559003577 -14.623789985599
+#}
+#
+#@test "c2h2" {
+#run  c2h2.ezfio -12.394008897618 -12.404799389179
+#}
+#
+#@test "ch4" {
+#run  ch4.ezfio -40.390721784961 -40.395197884406
+#}
+#
+#@test "clf" {
+#run  clf.ezfio -559.186562906072 -559.193140046904
+#}
+#
+##@test "clo" {
+##run  clo.ezfio -534.564874409333 -534.572458980757
+##}
+#
+#@test "co2" {
+#run  co2.ezfio -188.129602511724 -188.147643198675
+#}
+#
+##@test "dhno" {
+##run  dhno.ezfio -130.816650109473 -130.828847440925
+##}
+#
+#@test "f2" {
+#run  f2.ezfio -199.287826338097 -199.305419210789
+#}
+#
+##@test "f" {
+##run  f.ezfio -99.616644511120 -99.620269036428
+##}
+#
+#@test "h2o2" {
+#run  h2o2.ezfio -151.182552729963 -151.192064412049
+#}
+#
+#@test "h2o" {
+#run  h2o.ezfio -76.237710276526 -76.240712077103
+#}
+#
+#@test "h2s" {
+#run  h2s.ezfio -398.861214015416 -398.864514575146
+#}
+#
+#@test "h3coh" {
+#run  h3coh.ezfio -115.221296424969 -115.224862596401
+#}
+#
+#@test "hbo" {
+#run  hbo.ezfio -100.213539770415 -100.220391259627
+#}
+#
+#@test "hcn" {
+#run  hcn.ezfio -93.190247983000 -93.203666131216
+#}
+#
+##@test "hco" {
+##run  hco.ezfio -113.405413962350 -113.413387417687
+##}
+#
+#@test "lif" {
+#run  lif.ezfio -107.270402903211 -107.278145872216
+#}
+#
+#@test "n2" {
+#run  n2.ezfio -109.355358930472 -109.373836674814
+#}
+#
+#@test "n2h4" {
+#run  n2h4.ezfio -111.556885922642 -111.565934000556
+#}
+#
+#@test "nh3" {
+#run  nh3.ezfio -56.465503060954 -56.473141334709
+#}
+#
+##@test "oh" {
+##run  oh.ezfio -75.614606131897 -75.618732794235
+##}
+#
+##@test "sih2_3b1" {
+##run  sih2_3b1.ezfio -290.016780973071 -290.017278798946
+##}
+#
+##@test "sih3" {
+##run  sih3.ezfio -5.575343504534 -5.577437627802
+##}
+#
+##@test "so" {
+##run  so.ezfio -26.035945181998 -26.046539528491
+##}
+

src/ccsd/NEED

@@ -0,0 +1,2 @@
+hartree_fock
+utils_cc

src/ccsd/README.md

@@ -0,0 +1,31 @@
+# CCSD in spin orbitals and spatial orbitals
+
+CCSD and CCSD(T) in spin orbitals for open and closed shell systems.
+CCSD and CCSD(T) in spatial orbitals for closed shell systems.
+
+## Calculations
+The program will automatically choose the version in spin or spatial orbitals
+To run the general program:  
+```
+qp run ccsd
+```
+Nevertheless, you can enforce the run in spin orbitals with
+```
+qp run ccsd_spin_orb
+```
+
+## Settings
+The settings can be changed with:
+```
+qp set utils_cc cc_#param #val
+```
+For more informations on the settings, look at the module utils_cc and its documentation. 
+
+## Org files
+The org files are stored in the directory org in order to avoid overwriting on user changes.
+The org files can be modified, to export the change to the source code, run
+```
+./TANGLE_org_mode.sh and
+mv *.irp.f ../.
+```
+

src/ccsd/ccsd.irp.f

@@ -0,0 +1,18 @@
+program ccsd
+
+  implicit none
+
+  BEGIN_DOC
+  ! CCSD program
+  END_DOC
+
+  read_wf = .True.
+  touch read_wf
+
+  if (.not. cc_ref_is_open_shell) then
+    call run_ccsd_space_orb
+  else 
+    call run_ccsd_spin_orb
+  endif
+
+end

src/ccsd/ccsd_space_orb.irp.f

@@ -0,0 +1,12 @@
+! Code
+
+program ccsd
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run_ccsd_space_orb
+  
+end

src/ccsd/ccsd_spin_orb.irp.f

@@ -0,0 +1,16 @@
+! Prog
+
+program ccsd
+
+  implicit none
+
+  BEGIN_DOC
+  ! CCSD in spin orbitals
+  END_DOC
+
+  read_wf = .True.
+  touch read_wf
+
+  call run_ccsd_spin_orb
+  
+end

src/ccsd/ccsd_t_space_orb.irp.f

@@ -0,0 +1,412 @@
+! Dumb way
+
+subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO, nV)
+  double precision, intent(in)  :: t2(nO, nO, nV, nV)
+  double precision, intent(out) :: energy
+  
+  double precision, allocatable :: W(:,:,:,:,:,:)
+  double precision, allocatable :: V(:,:,:,:,:,:)
+  integer :: i,j,k,a,b,c
+  
+  allocate(W(nO,nO,nO,nV,nV,nV))
+  allocate(V(nO,nO,nO,nV,nV,nV))
+
+  call form_w(nO,nV,t2,W)   
+  call form_v(nO,nV,t1,W,V)
+
+  energy = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  
+  energy = energy / 3d0
+  
+  deallocate(V,W)
+end
+
+subroutine form_w(nO,nV,t2,W)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t2(nO, nO, nV, nV)
+  double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
+  
+  integer :: i,j,k,l,a,b,c,d
+
+  W = 0d0
+  do c = 1, nV
+    print*,'W:',c,'/',nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+
+              do d = 1, nV
+                W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+                ! chem (bd|ai)
+                ! phys <ba|di>
+                + cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+                + cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+                + cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+                + cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+                + cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+                + cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+              enddo
+
+              do l = 1, nO
+                W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+                ! chem (ck|jl)
+                ! phys <cj|kl>
+                - cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
+                - cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
+                - cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
+                - cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
+                - cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
+                - cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
+              enddo
+
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+end
+
+subroutine form_v(nO,nV,t1,w,v)
+
+implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO, nV)
+  double precision, intent(in)  :: W(nO, nO, nO, nV, nV, nV)
+  double precision, intent(out) :: V(nO, nO, nO, nV, nV, nV)
+
+  integer :: i,j,k,a,b,c
+
+  V = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+              + cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+              + cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+              + cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+end
+
+! Main
+
+subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO,nV), f_o(nO), f_v(nV)
+  double precision, intent(in)  :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
+  double precision, intent(out) :: energy
+  
+  double precision, allocatable :: W(:,:,:,:,:,:)
+  double precision, allocatable :: V(:,:,:,:,:,:)
+  double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
+  double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
+  double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
+  integer                       :: i,j,k,l,a,b,c,d
+  double precision              :: e,ta,tb, delta, delta_ijk
+ 
+  !allocate(W(nV,nV,nV,nO,nO,nO))
+  !allocate(V(nV,nV,nV,nO,nO,nO))
+  allocate(W_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
+  allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
+  allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
+
+  ! Temporary arrays
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
+  !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
+  !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
+  !$OMP DEFAULT(NONE)
+  
+  !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+  !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
+  
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do a = 1, nV
+      do b = 1, nV
+        do d = 1, nV
+          X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do d = 1, nV
+          T_vvoo(d,c,k,j) = t2(k,j,c,d)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+ 
+  !v_vooo(c,j,k,l) * t2(i,l,a,b) &
+  !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+
+  !$OMP DO collapse(3)
+  do k = 1, nO
+    do j = 1, nO
+      do c = 1, nV
+        do l = 1, nO
+           X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do b = 1, nV
+      do a = 1, nV
+        do l = 1, nO
+          T_ovvo(l,a,b,i) = t2(i,l,a,b)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+                     
+  !v_vvoo(b,c,j,k) * t1(i,a) &
+  !X_vvoo(b,c,k,j) * T1_vo(a,i) &
+  
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do b = 1, nV
+          X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(1)
+  do i = 1, nO
+    do a = 1, nV
+      T_vo(a,i) = t1(i,a)
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(ta)
+  energy = 0d0
+  do i = 1, nO
+    do j = 1, nO
+      do k = 1, nO
+        delta_ijk = f_o(i) + f_o(j) + f_o(k)
+        call form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_ijk)
+        call form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,W_ijk,V_ijk)
+        !$OMP PARALLEL &
+        !$OMP SHARED(energy,nV,i,j,k,W_ijk,V_ijk,f_o,f_v,delta_ijk) &
+        !$OMP PRIVATE(a,b,c,e,delta) &
+        !$OMP DEFAULT(NONE)
+        e = 0d0
+        !$OMP DO
+        do c = 1, nV
+          do b = 1, nV
+            do a = 1, nV
+              delta = 1d0 / (delta_ijk - f_v(a) - f_v(b) - f_v(c))
+              !energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
+              e = e + (4d0 * W_ijk(a,b,c) + W_ijk(b,c,a) + W_ijk(c,a,b)) &
+                       * (V_ijk(a,b,c) - V_ijk(c,b,a)) * delta
+            enddo
+          enddo
+        enddo
+        !$OMP END DO
+        !$OMP CRITICAL
+        energy = energy + e
+        !$OMP END CRITICAL
+        !$OMP END PARALLEL
+      enddo
+    enddo
+    call wall_time(tb)
+    write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
+  enddo
+  
+  energy = energy / 3d0
+
+  deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
+  !deallocate(V,W)
+end
+
+! W_ijk
+
+subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV,i,j,k
+  !double precision, intent(in) :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
+  double precision, intent(in)  :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
+  double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
+  
+  integer :: l,a,b,c,d
+
+  !W = 0d0
+  !do i = 1, nO
+  !  do j = 1, nO
+  !    do k = 1, nO
+
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
+  !$OMP PRIVATE(a,b,c,d,l) &
+  !$OMP DEFAULT(NONE)
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        W(a,b,c) = 0d0
+
+        do d = 1, nV
+          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+          W(a,b,c) = W(a,b,c) &
+          ! chem (bd|ai)
+          ! phys <ba|di>
+          !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+          !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+          !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+          !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+          !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+          !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+          + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+          + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
+          + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
+          + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
+          + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
+          + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
+        enddo
+        
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+         
+        do l = 1, nO
+          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+          W(a,b,c) = W(a,b,c) &
+          ! chem (ck|jl)
+          ! phys <cj|kl>
+          !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
+          !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
+          !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
+          !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
+          !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
+          !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
+          - X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+          - X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
+          - X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
+          - X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
+          - X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
+          - X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
+        enddo
+
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+  
+  !    enddo
+  !  enddo
+  !enddo
+
+end
+
+! V_ijk
+
+subroutine form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,w,v)
+
+implicit none
+
+  integer, intent(in)           :: nO,nV,i,j,k
+  !double precision, intent(in)  :: t1(nO,nV)
+  double precision, intent(in)  :: T_vo(nV,nO)
+  double precision, intent(in)  :: X_vvoo(nV,nV,nO,nO)
+  double precision, intent(in)  :: W(nV,nV,nV)!,nO,nO,nO)
+  double precision, intent(out) :: V(nV,nV,nV)!,nO,nO,nO)
+
+  integer :: a,b,c
+
+  !V = 0d0
+  !do i = 1, nO
+  !  do j = 1, nO
+  !    do k = 1, nO
+  
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
+  !$OMP PRIVATE(a,b,c) &
+  !$OMP DEFAULT(NONE)
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+        V(a,b,c) = W(a,b,c) &
+        !+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+        !+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+        !+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+        + X_vvoo(b,c,k,j) * T_vo(a,i) &
+        + X_vvoo(a,c,k,i) * T_vo(b,j) &
+        + X_vvoo(a,b,j,i) * T_vo(c,k)
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+  
+  !    enddo
+  !  enddo
+  !enddo
+
+end

src/ccsd/ccsd_t_spin_orb.irp.f

@@ -0,0 +1,376 @@
+! v1
+
+subroutine ccsd_par_t_spin(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,v_vvvo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO, nV
+  double precision, intent(in)  :: t1(nO,nV), t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: f_o(nO), f_v(nV), f_ov(nO,nV)
+  double precision, intent(in)  :: v_ooov(nO,nO,nO,nV)
+  double precision, intent(in)  :: v_vvoo(nV,nV,nO,nO), v_vvvo(nV,nV,nV,nO)
+  double precision, intent(out) :: energy
+
+  double precision, allocatable :: t3(:,:,:,:,:,:), s(:,:)
+  double precision              :: e_t, e_st, e_dt, delta_abc, delta
+  integer                       :: i,j,k,l,m,a,b,c,d,e
+
+  allocate(t3(nO,nO,nO,nV,nV,nV), s(nO,nV))
+
+  t3 = 0d0
+  
+  ! T3
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              do e = 1, nV
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+                  + t2(j,k,a,e) * v_vvvo(b,c,e,i) &
+                  - t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
+                  - t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
+                  - t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
+                  - t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+                  + t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+                  + t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+                  + t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+                  + t2(j,i,c,e) * v_vvvo(b,a,e,k)   ! + P(ik) P(ac)
+              enddo
+              do m = 1, nO
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+                  + t2(m,i,b,c) * v_ooov(j,k,m,a) &
+                  - t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
+                  - t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
+                  - t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
+                  - t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+                  + t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+                  + t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+                  + t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+                  + t2(m,k,b,a) * v_ooov(j,i,m,c)   ! + P(ik) P(ac)
+              enddo
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) * (1d0 / delta)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  
+
+  ! E_T
+  e_t = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              e_t = e_t + t3(i,j,k,a,b,c) * delta * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  e_t = e_t / 36d0
+
+  ! E_ST
+  s = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+  e_st = 0d0
+  do a = 1, nV
+    do i = 1, nO
+      e_st = e_st + s(i,a) * t1(i,a)
+    enddo
+  enddo
+  e_st = e_st * 0.25d0
+
+  ! E_DT
+  e_dt = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              e_dt = e_dt + t2(i,j,a,b) * f_ov(k,c) * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  e_dt = e_dt * 0.25d0
+
+  ! (T)
+  !print*,e_t,e_st,e_dt
+  energy = e_t + e_st + e_dt
+
+  deallocate(t3,s)
+  
+end
+
+! v2
+
+subroutine ccsd_par_t_spin_v2(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO, nV
+  double precision, intent(in)  :: t1(nO,nV), t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: f_o(nO), f_v(nV), f_ov(nO,nV)
+  double precision, intent(in)  :: v_ooov(nO,nO,nO,nV)
+  double precision, intent(in)  :: v_vvoo(nV,nV,nO,nO)
+  double precision, intent(out) :: energy
+
+  double precision, allocatable :: t3_bc(:,:,:,:), s(:,:), e_t(:), e_dt(:)
+  double precision, allocatable :: A_vovv(:,:,:,:), v_vvvo(:,:,:,:)
+  double precision, allocatable :: T_voov(:,:,:,:), B_ooov(:,:,:,:)
+  double precision              :: e_st, delta_abc, delta, ta, tb
+  integer                       :: i,j,k,l,m,a,b,c,d,e
+
+  allocate(t3_bc(nO,nO,nO,nV), s(nO,nV), e_t(nV), e_dt(nV))
+  allocate(A_vovv(nV,nO,nV,nV),v_vvvo(nV,nV,nV,nO),T_voov(nV,nO,nO,nV),B_ooov(nO,nO,nO,nV))
+
+  call gen_v_spin(cc_nV_m,cc_nV_m,cc_nV_m,cc_nO_m, &
+       cc_nV_S,cc_nV_S,cc_nV_S,cc_nO_S, &
+       cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
+       nV,nV,nV,nO, v_vvvo)
+  
+  ! Init 
+  s = 0d0
+  e_t = 0d0
+  e_st = 0d0
+  e_dt = 0d0
+
+  call wall_time(ta)
+  !$OMP PARALLEL &
+  !$OMP PRIVATE(i,j,k,m,a,b,c,e) &
+  !$OMP SHARED(A_vovv,ta,tb,t3_bc,s,e_t,e_st,e_dt,t2,v_vvvo,v_ooov, &
+  !$OMP v_vvoo,f_o,f_v,f_ov,delta,delta_abc,nO,nV,T_voov,B_ooov) &
+  !$OMP DEFAULT(NONE)
+
+  !$OMP DO collapse(3)
+  do c = 1, nV
+    do b = 1, nV
+      do i = 1, nO
+        do e = 1, nV
+          A_vovv(e,i,b,c) = v_vvvo(b,c,e,i)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$omp do collapse(3)
+  do a = 1, nV
+    do k = 1, nO
+      do j = 1, nO
+        do e = 1, nV
+          T_voov(e,j,k,a) = t2(j,k,a,e)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$omp end do nowait
+
+  !$omp do collapse(3)
+  do a = 1, nV
+    do k = 1, nO
+      do j = 1, nO
+        do m = 1, nO
+          B_ooov(m,j,k,a) = v_ooov(j,k,m,a)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$omp end do
+
+  do c = 1, nV
+    do b = 1, nV
+
+      ! T3(:,:,:,:,b,c)
+      ! Init
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              t3_bc(i,j,k,a) = 0d0
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+      
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              do e = 1, nV
+                t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
+                   !+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
+                   !- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
+                   !- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
+                   !- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
+                   !- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+                   !+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+                   !+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+                   !+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+                   !+ t2(j,i,c,e) * v_vvvo(b,a,e,k)   ! + P(ik) P(ac)
+                   + T_voov(e,j,k,a) * A_vovv(e,i,b,c) &
+                   - T_voov(e,i,k,a) * A_vovv(e,j,b,c) & ! - P(ij)
+                   - T_voov(e,j,i,a) * A_vovv(e,k,b,c) & ! - P(ik)
+                   - T_voov(e,j,k,b) * A_vovv(e,i,a,c) & ! - P(ab)
+                   - T_voov(e,j,k,c) * A_vovv(e,i,b,a) & ! - P(ac)
+                   + T_voov(e,i,k,b) * A_vovv(e,j,a,c) & ! + P(ij) P(ab)
+                   + T_voov(e,i,k,c) * A_vovv(e,j,b,a) & ! + P(ij) P(ac)
+                   + T_voov(e,j,i,b) * A_vovv(e,k,a,c) & ! + P(ik) P(ab)
+                   + T_voov(e,j,i,c) * A_vovv(e,k,b,a)   ! + P(ik) P(ac)
+              enddo
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+      
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              do m = 1, nO
+                t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
+                   !+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
+                   !- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
+                   !- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
+                   !- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
+                   !- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+                   !+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+                   !+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+                   !+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+                   !+ t2(m,k,b,a) * v_ooov(j,i,m,c)   ! + P(ik) P(ac)
+                   + t2(m,i,b,c) * B_ooov(m,j,k,a) &
+                   - t2(m,j,b,c) * B_ooov(m,i,k,a) & ! - P(ij)
+                   - t2(m,k,b,c) * B_ooov(m,j,i,a) & ! - P(ik)
+                   - t2(m,i,a,c) * B_ooov(m,j,k,b) & ! - P(ab)
+                   - t2(m,i,b,a) * B_ooov(m,j,k,c) & ! - P(ac)
+                   + t2(m,j,a,c) * B_ooov(m,i,k,b) & ! + P(ij) P(ab)
+                   + t2(m,j,b,a) * B_ooov(m,i,k,c) & ! + P(ij) P(ac)
+                   + t2(m,k,a,c) * B_ooov(m,j,i,b) & ! + P(ik) P(ab)
+                   + t2(m,k,b,a) * B_ooov(m,j,i,c)   ! + P(ik) P(ac)
+              enddo
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+
+      !$OMP DO
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+               delta = f_o(i) + f_o(j) + f_o(k) - delta_abc 
+               t3_bc(i,j,k,a) = t3_bc(i,j,k,a) * (1d0 / delta)
+             enddo
+           enddo
+         enddo
+       enddo
+      !$OMP END DO
+
+      ! E_T
+      !$OMP DO
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              e_t(a) = e_t(a) + t3_bc(i,j,k,a) * delta * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO nowait
+
+      ! E_ST
+      !$OMP DO
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO nowait
+
+      ! E_DT
+      !$OMP DO
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              e_dt(a) = e_dt(a) + t2(i,j,a,b) * f_ov(k,c) * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+    enddo
+    !$OMP MASTER
+    call wall_time(tb)
+    write(*,'(A1,F6.2,A5,F10.2,A2)') ' ', dble(c)/dble(nV)*100d0, '% in ', tb-ta, ' s'
+    !$OMP END MASTER
+  enddo
+  !$OMP END PARALLEL
+
+  do a = 2, nV
+    e_t(1) = e_t(1) + e_t(a)
+  enddo
+  
+  do a = 2, nV
+    e_dt(1) = e_dt(1) + e_dt(a)
+  enddo
+
+  e_t = e_t / 36d0
+  
+  do a = 1, nV
+    do i = 1, nO
+      e_st = e_st + s(i,a) * t1(i,a)
+    enddo
+  enddo
+  e_st = e_st * 0.25d0
+
+  e_dt = e_dt * 0.25d0
+
+  ! (T)
+  !print*,e_t(1),e_st,e_dt(1)
+  energy = e_t(1) + e_st + e_dt(1)
+
+  deallocate(t3_bc,s)
+  
+end

src/ccsd/org/ccsd_t_space_orb.org

@@ -0,0 +1,428 @@
+Ref:
+Integral-Direct and Parallel Implementation of the CCSD(T) Method:
+Algorithmic Developments and Large-Scale Applications
+László Gyevi-Nagy, Mihály Kállay, and Péter R. Nagy
+J. Chem. Theory Comput. 2020, 16, 1, 366–384
+https://doi.org/10.1021/acs.jctc.9b00957
+
+* Dumb way
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine ccsd_par_t_space(nO,nV,t1,t2,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO, nV)
+  double precision, intent(in)  :: t2(nO, nO, nV, nV)
+  double precision, intent(out) :: energy
+  
+  double precision, allocatable :: W(:,:,:,:,:,:)
+  double precision, allocatable :: V(:,:,:,:,:,:)
+  integer :: i,j,k,a,b,c
+  
+  allocate(W(nO,nO,nO,nV,nV,nV))
+  allocate(V(nO,nO,nO,nV,nV,nV))
+
+  call form_w(nO,nV,t2,W)   
+  call form_v(nO,nV,t1,W,V)
+
+  energy = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  
+  energy = energy / 3d0
+  
+  deallocate(V,W)
+end
+#+END_SRC
+
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine form_w(nO,nV,t2,W)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t2(nO, nO, nV, nV)
+  double precision, intent(out) :: W(nO, nO, nO, nV, nV, nV)
+  
+  integer :: i,j,k,l,a,b,c,d
+
+  W = 0d0
+  do c = 1, nV
+    print*,'W:',c,'/',nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+
+              do d = 1, nV
+                W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+                ! chem (bd|ai)
+                ! phys <ba|di>
+                + cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+                + cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+                + cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+                + cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+                + cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+                + cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+              enddo
+
+              do l = 1, nO
+                W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+                ! chem (ck|jl)
+                ! phys <cj|kl>
+                - cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
+                - cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
+                - cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
+                - cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
+                - cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
+                - cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
+              enddo
+
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+end
+#+END_SRC
+
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine form_v(nO,nV,t1,w,v)
+
+implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO, nV)
+  double precision, intent(in)  :: W(nO, nO, nO, nV, nV, nV)
+  double precision, intent(out) :: V(nO, nO, nO, nV, nV, nV)
+
+  integer :: i,j,k,a,b,c
+
+  V = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+              + cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+              + cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+              + cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+end
+#+END_SRC
+
+* Better way
+** Main
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine ccsd_par_t_space_v2(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV
+  double precision, intent(in)  :: t1(nO,nV), f_o(nO), f_v(nV)
+  double precision, intent(in)  :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
+  double precision, intent(out) :: energy
+  
+  double precision, allocatable :: W(:,:,:,:,:,:)
+  double precision, allocatable :: V(:,:,:,:,:,:)
+  double precision, allocatable :: W_ijk(:,:,:), V_ijk(:,:,:)
+  double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:)
+  double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:)
+  integer                       :: i,j,k,l,a,b,c,d
+  double precision              :: e,ta,tb, delta, delta_ijk
+ 
+  !allocate(W(nV,nV,nV,nO,nO,nO))
+  !allocate(V(nV,nV,nV,nO,nO,nO))
+  allocate(W_ijk(nV,nV,nV), V_ijk(nV,nV,nV))
+  allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO))
+  allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO))
+
+  ! Temporary arrays
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, &
+  !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) &
+  !$OMP PRIVATE(a,b,c,d,i,j,k,l) &
+  !$OMP DEFAULT(NONE)
+  
+  !v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+  !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j)
+  
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do a = 1, nV
+      do b = 1, nV
+        do d = 1, nV
+          X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do d = 1, nV
+          T_vvoo(d,c,k,j) = t2(k,j,c,d)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+ 
+  !v_vooo(c,j,k,l) * t2(i,l,a,b) &
+  !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+
+  !$OMP DO collapse(3)
+  do k = 1, nO
+    do j = 1, nO
+      do c = 1, nV
+        do l = 1, nO
+           X_ovoo(l,c,j,k) = v_vooo(c,j,k,l)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(3)
+  do i = 1, nO
+    do b = 1, nV
+      do a = 1, nV
+        do l = 1, nO
+          T_ovvo(l,a,b,i) = t2(i,l,a,b)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+                     
+  !v_vvoo(b,c,j,k) * t1(i,a) &
+  !X_vvoo(b,c,k,j) * T1_vo(a,i) &
+  
+  !$OMP DO collapse(3)
+  do j = 1, nO
+    do k = 1, nO
+      do c = 1, nV
+        do b = 1, nV
+          X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(1)
+  do i = 1, nO
+    do a = 1, nV
+      T_vo(a,i) = t1(i,a)
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(ta)
+  energy = 0d0
+  do i = 1, nO
+    do j = 1, nO
+      do k = 1, nO
+        delta_ijk = f_o(i) + f_o(j) + f_o(k)
+        call form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_ijk)
+        call form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,W_ijk,V_ijk)
+        !$OMP PARALLEL &
+        !$OMP SHARED(energy,nV,i,j,k,W_ijk,V_ijk,f_o,f_v,delta_ijk) &
+        !$OMP PRIVATE(a,b,c,e,delta) &
+        !$OMP DEFAULT(NONE)
+        e = 0d0
+        !$OMP DO
+        do c = 1, nV
+          do b = 1, nV
+            do a = 1, nV
+              delta = 1d0 / (delta_ijk - f_v(a) - f_v(b) - f_v(c))
+              !energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c))  !delta_ooovvv(i,j,k,a,b,c)
+              e = e + (4d0 * W_ijk(a,b,c) + W_ijk(b,c,a) + W_ijk(c,a,b)) &
+                       * (V_ijk(a,b,c) - V_ijk(c,b,a)) * delta
+            enddo
+          enddo
+        enddo
+        !$OMP END DO
+        !$OMP CRITICAL
+        energy = energy + e
+        !$OMP END CRITICAL
+        !$OMP END PARALLEL
+      enddo
+    enddo
+    call wall_time(tb)
+    write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s'
+  enddo
+  
+  energy = energy / 3d0
+
+  deallocate(W_ijk,V_ijk,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo)
+  !deallocate(V,W)
+end
+#+END_SRC
+
+** W_ijk
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
+
+  implicit none
+
+  integer, intent(in)           :: nO,nV,i,j,k
+  !double precision, intent(in) :: t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO)
+  double precision, intent(in)  :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO)
+  double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
+  
+  integer :: l,a,b,c,d
+
+  !W = 0d0
+  !do i = 1, nO
+  !  do j = 1, nO
+  !    do k = 1, nO
+
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
+  !$OMP PRIVATE(a,b,c,d,l) &
+  !$OMP DEFAULT(NONE)
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        W(a,b,c) = 0d0
+
+        do d = 1, nV
+          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+          W(a,b,c) = W(a,b,c) &
+          ! chem (bd|ai)
+          ! phys <ba|di>
+          !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
+          !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
+          !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
+          !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
+          !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
+          !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
+          + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
+          + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
+          + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
+          + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
+          + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
+          + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
+        enddo
+        
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+         
+        do l = 1, nO
+          !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
+          W(a,b,c) = W(a,b,c) &
+          ! chem (ck|jl)
+          ! phys <cj|kl>
+          !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
+          !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
+          !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
+          !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
+          !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
+          !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
+          - X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
+          - X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
+          - X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
+          - X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
+          - X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
+          - X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
+        enddo
+
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+  
+  !    enddo
+  !  enddo
+  !enddo
+
+end
+#+END_SRC
+
+** V_ijk
+#+BEGIN_SRC f90 :comments org :tangle ccsd_t_space_orb.irp.f
+subroutine form_v_ijk(nO,nV,i,j,k,T_vo,X_vvoo,w,v)
+
+implicit none
+
+  integer, intent(in)           :: nO,nV,i,j,k
+  !double precision, intent(in)  :: t1(nO,nV)
+  double precision, intent(in)  :: T_vo(nV,nO)
+  double precision, intent(in)  :: X_vvoo(nV,nV,nO,nO)
+  double precision, intent(in)  :: W(nV,nV,nV)!,nO,nO,nO)
+  double precision, intent(out) :: V(nV,nV,nV)!,nO,nO,nO)
+
+  integer :: a,b,c
+
+  !V = 0d0
+  !do i = 1, nO
+  !  do j = 1, nO
+  !    do k = 1, nO
+  
+  !$OMP PARALLEL &
+  !$OMP SHARED(nO,nV,i,j,k,T_vo,X_vvoo,W,V) &
+  !$OMP PRIVATE(a,b,c) &
+  !$OMP DEFAULT(NONE)
+  !$OMP DO collapse(2)
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) &
+        V(a,b,c) = W(a,b,c) &
+        !+ cc_space_v_vvoo(b,c,j,k) * t1(i,a) &
+        !+ cc_space_v_vvoo(a,c,i,k) * t1(j,b) &
+        !+ cc_space_v_vvoo(a,b,i,j) * t1(k,c)
+        + X_vvoo(b,c,k,j) * T_vo(a,i) &
+        + X_vvoo(a,c,k,i) * T_vo(b,j) &
+        + X_vvoo(a,b,j,i) * T_vo(c,k)
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+  
+  !    enddo
+  !  enddo
+  !enddo
+
+end
+#+END_SRC

src/ccsd/org/ccsd_t_spin_orb.org

@@ -0,0 +1,385 @@
+* CCSD(T) spin orb
+
+Ref:
+John D. Watts, Jürgen Gauss, and Rodney J. Bartlett
+J. Chem. Phys. 98, 8718 (1993)
+http://dx.doi.org/10.1063/1.464480
+
+** v1
+#+begin_src f90 :comments org :tangle ccsd_t_spin_orb.irp.f
+subroutine ccsd_par_t_spin(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,v_vvvo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO, nV
+  double precision, intent(in)  :: t1(nO,nV), t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: f_o(nO), f_v(nV), f_ov(nO,nV)
+  double precision, intent(in)  :: v_ooov(nO,nO,nO,nV)
+  double precision, intent(in)  :: v_vvoo(nV,nV,nO,nO), v_vvvo(nV,nV,nV,nO)
+  double precision, intent(out) :: energy
+
+  double precision, allocatable :: t3(:,:,:,:,:,:), s(:,:)
+  double precision              :: e_t, e_st, e_dt, delta_abc, delta
+  integer                       :: i,j,k,l,m,a,b,c,d,e
+
+  allocate(t3(nO,nO,nO,nV,nV,nV), s(nO,nV))
+
+  t3 = 0d0
+  
+  ! T3
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              do e = 1, nV
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+                  + t2(j,k,a,e) * v_vvvo(b,c,e,i) &
+                  - t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
+                  - t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
+                  - t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
+                  - t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+                  + t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+                  + t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+                  + t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+                  + t2(j,i,c,e) * v_vvvo(b,a,e,k)   ! + P(ik) P(ac)
+              enddo
+              do m = 1, nO
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) &
+                  + t2(m,i,b,c) * v_ooov(j,k,m,a) &
+                  - t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
+                  - t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
+                  - t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
+                  - t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+                  + t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+                  + t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+                  + t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+                  + t2(m,k,b,a) * v_ooov(j,i,m,c)   ! + P(ik) P(ac)
+              enddo
+                t3(i,j,k,a,b,c) = t3(i,j,k,a,b,c) * (1d0 / delta)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  
+
+  ! E_T
+  e_t = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              e_t = e_t + t3(i,j,k,a,b,c) * delta * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  e_t = e_t / 36d0
+
+  ! E_ST
+  s = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+
+  e_st = 0d0
+  do a = 1, nV
+    do i = 1, nO
+      e_st = e_st + s(i,a) * t1(i,a)
+    enddo
+  enddo
+  e_st = e_st * 0.25d0
+
+  ! E_DT
+  e_dt = 0d0
+  do c = 1, nV
+    do b = 1, nV
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              e_dt = e_dt + t2(i,j,a,b) * f_ov(k,c) * t3(i,j,k,a,b,c)
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+  e_dt = e_dt * 0.25d0
+
+  ! (T)
+  !print*,e_t,e_st,e_dt
+  energy = e_t + e_st + e_dt
+
+  deallocate(t3,s)
+  
+end
+#+end_src
+
+** v2
+#+begin_src f90 :comments org :tangle ccsd_t_spin_orb.irp.f
+subroutine ccsd_par_t_spin_v2(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,energy)
+
+  implicit none
+
+  integer, intent(in)           :: nO, nV
+  double precision, intent(in)  :: t1(nO,nV), t2(nO,nO,nV,nV)
+  double precision, intent(in)  :: f_o(nO), f_v(nV), f_ov(nO,nV)
+  double precision, intent(in)  :: v_ooov(nO,nO,nO,nV)
+  double precision, intent(in)  :: v_vvoo(nV,nV,nO,nO)
+  double precision, intent(out) :: energy
+
+  double precision, allocatable :: t3_bc(:,:,:,:), s(:,:), e_t(:), e_dt(:)
+  double precision, allocatable :: A_vovv(:,:,:,:), v_vvvo(:,:,:,:)
+  double precision, allocatable :: T_voov(:,:,:,:), B_ooov(:,:,:,:)
+  double precision              :: e_st, delta_abc, delta, ta, tb
+  integer                       :: i,j,k,l,m,a,b,c,d,e
+
+  allocate(t3_bc(nO,nO,nO,nV), s(nO,nV), e_t(nV), e_dt(nV))
+  allocate(A_vovv(nV,nO,nV,nV),v_vvvo(nV,nV,nV,nO),T_voov(nV,nO,nO,nV),B_ooov(nO,nO,nO,nV))
+
+  call gen_v_spin(cc_nV_m,cc_nV_m,cc_nV_m,cc_nO_m, &
+       cc_nV_S,cc_nV_S,cc_nV_S,cc_nO_S, &
+       cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
+       nV,nV,nV,nO, v_vvvo)
+  
+  ! Init 
+  s = 0d0
+  e_t = 0d0
+  e_st = 0d0
+  e_dt = 0d0
+
+  call wall_time(ta)
+  !$OMP PARALLEL &
+  !$OMP PRIVATE(i,j,k,m,a,b,c,e) &
+  !$OMP SHARED(A_vovv,ta,tb,t3_bc,s,e_t,e_st,e_dt,t2,v_vvvo,v_ooov, &
+  !$OMP v_vvoo,f_o,f_v,f_ov,delta,delta_abc,nO,nV,T_voov,B_ooov) &
+  !$OMP DEFAULT(NONE)
+
+  !$OMP DO collapse(3)
+  do c = 1, nV
+    do b = 1, nV
+      do i = 1, nO
+        do e = 1, nV
+          A_vovv(e,i,b,c) = v_vvvo(b,c,e,i)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO nowait
+
+  !$omp do collapse(3)
+  do a = 1, nV
+    do k = 1, nO
+      do j = 1, nO
+        do e = 1, nV
+          T_voov(e,j,k,a) = t2(j,k,a,e)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$omp end do nowait
+
+  !$omp do collapse(3)
+  do a = 1, nV
+    do k = 1, nO
+      do j = 1, nO
+        do m = 1, nO
+          B_ooov(m,j,k,a) = v_ooov(j,k,m,a)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$omp end do
+
+  do c = 1, nV
+    do b = 1, nV
+
+      ! T3(:,:,:,:,b,c)
+      ! Init
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              t3_bc(i,j,k,a) = 0d0
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+      
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              do e = 1, nV
+                t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
+                   !+ t2(j,k,a,e) * v_vvvo(b,c,e,i) &
+                   !- t2(i,k,a,e) * v_vvvo(b,c,e,j) & ! - P(ij)
+                   !- t2(j,i,a,e) * v_vvvo(b,c,e,k) & ! - P(ik)
+                   !- t2(j,k,b,e) * v_vvvo(a,c,e,i) & ! - P(ab)
+                   !- t2(j,k,c,e) * v_vvvo(b,a,e,i) & ! - P(ac)
+                   !+ t2(i,k,b,e) * v_vvvo(a,c,e,j) & ! + P(ij) P(ab)
+                   !+ t2(i,k,c,e) * v_vvvo(b,a,e,j) & ! + P(ij) P(ac)
+                   !+ t2(j,i,b,e) * v_vvvo(a,c,e,k) & ! + P(ik) P(ab)
+                   !+ t2(j,i,c,e) * v_vvvo(b,a,e,k)   ! + P(ik) P(ac)
+                   + T_voov(e,j,k,a) * A_vovv(e,i,b,c) &
+                   - T_voov(e,i,k,a) * A_vovv(e,j,b,c) & ! - P(ij)
+                   - T_voov(e,j,i,a) * A_vovv(e,k,b,c) & ! - P(ik)
+                   - T_voov(e,j,k,b) * A_vovv(e,i,a,c) & ! - P(ab)
+                   - T_voov(e,j,k,c) * A_vovv(e,i,b,a) & ! - P(ac)
+                   + T_voov(e,i,k,b) * A_vovv(e,j,a,c) & ! + P(ij) P(ab)
+                   + T_voov(e,i,k,c) * A_vovv(e,j,b,a) & ! + P(ij) P(ac)
+                   + T_voov(e,j,i,b) * A_vovv(e,k,a,c) & ! + P(ik) P(ab)
+                   + T_voov(e,j,i,c) * A_vovv(e,k,b,a)   ! + P(ik) P(ac)
+              enddo
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+      
+      !$OMP DO collapse(3)
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              do m = 1, nO
+                t3_bc(i,j,k,a) = t3_bc(i,j,k,a) &
+                   !+ t2(m,i,b,c) * v_ooov(j,k,m,a) &
+                   !- t2(m,j,b,c) * v_ooov(i,k,m,a) & ! - P(ij)
+                   !- t2(m,k,b,c) * v_ooov(j,i,m,a) & ! - P(ik)
+                   !- t2(m,i,a,c) * v_ooov(j,k,m,b) & ! - P(ab)
+                   !- t2(m,i,b,a) * v_ooov(j,k,m,c) & ! - P(ac)
+                   !+ t2(m,j,a,c) * v_ooov(i,k,m,b) & ! + P(ij) P(ab)
+                   !+ t2(m,j,b,a) * v_ooov(i,k,m,c) & ! + P(ij) P(ac)
+                   !+ t2(m,k,a,c) * v_ooov(j,i,m,b) & ! + P(ik) P(ab)
+                   !+ t2(m,k,b,a) * v_ooov(j,i,m,c)   ! + P(ik) P(ac)
+                   + t2(m,i,b,c) * B_ooov(m,j,k,a) &
+                   - t2(m,j,b,c) * B_ooov(m,i,k,a) & ! - P(ij)
+                   - t2(m,k,b,c) * B_ooov(m,j,i,a) & ! - P(ik)
+                   - t2(m,i,a,c) * B_ooov(m,j,k,b) & ! - P(ab)
+                   - t2(m,i,b,a) * B_ooov(m,j,k,c) & ! - P(ac)
+                   + t2(m,j,a,c) * B_ooov(m,i,k,b) & ! + P(ij) P(ab)
+                   + t2(m,j,b,a) * B_ooov(m,i,k,c) & ! + P(ij) P(ac)
+                   + t2(m,k,a,c) * B_ooov(m,j,i,b) & ! + P(ik) P(ab)
+                   + t2(m,k,b,a) * B_ooov(m,j,i,c)   ! + P(ik) P(ac)
+              enddo
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+
+      !$OMP DO
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+               delta = f_o(i) + f_o(j) + f_o(k) - delta_abc 
+               t3_bc(i,j,k,a) = t3_bc(i,j,k,a) * (1d0 / delta)
+             enddo
+           enddo
+         enddo
+       enddo
+      !$OMP END DO
+
+      ! E_T
+      !$OMP DO
+      do a = 1, nV
+        delta_abc = f_v(a) + f_v(b) + f_v(c)
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              delta = f_o(i) + f_o(j) + f_o(k) - delta_abc
+              e_t(a) = e_t(a) + t3_bc(i,j,k,a) * delta * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO nowait
+
+      ! E_ST
+      !$OMP DO
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              s(i,a) = s(i,a) + v_vvoo(b,c,j,k) * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO nowait
+
+      ! E_DT
+      !$OMP DO
+      do a = 1, nV
+        do k = 1, nO
+          do j = 1, nO
+            do i = 1, nO
+              e_dt(a) = e_dt(a) + t2(i,j,a,b) * f_ov(k,c) * t3_bc(i,j,k,a)
+            enddo
+          enddo
+        enddo
+      enddo
+      !$OMP END DO
+    enddo
+    !$OMP MASTER
+    call wall_time(tb)
+    write(*,'(A1,F6.2,A5,F10.2,A2)') ' ', dble(c)/dble(nV)*100d0, '% in ', tb-ta, ' s'
+    !$OMP END MASTER
+  enddo
+  !$OMP END PARALLEL
+
+  do a = 2, nV
+    e_t(1) = e_t(1) + e_t(a)
+  enddo
+  
+  do a = 2, nV
+    e_dt(1) = e_dt(1) + e_dt(a)
+  enddo
+
+  e_t = e_t / 36d0
+  
+  do a = 1, nV
+    do i = 1, nO
+      e_st = e_st + s(i,a) * t1(i,a)
+    enddo
+  enddo
+  e_st = e_st * 0.25d0
+
+  e_dt = e_dt * 0.25d0
+
+  ! (T)
+  !print*,e_t(1),e_st,e_dt(1)
+  energy = e_t(1) + e_st + e_dt(1)
+
+  deallocate(t3_bc,s)
+  
+end
+#+end_src