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0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
This commit is contained in:
Yann Damour 2023-03-13 14:08:32 +01:00
parent f0d9b37678
commit fadbddc869
15 changed files with 10982 additions and 0 deletions

225
src/ccsd/80.ccsd_spin.bats Normal file
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#!/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
#}

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#!/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
##}

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hartree_fock
utils_cc

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# 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 ../.
```

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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

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! Code
program ccsd
implicit none
read_wf = .True.
touch read_wf
call run_ccsd_space_orb
end

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! 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

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! 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

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! 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

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@ -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, 366384
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

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@ -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