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Abs in CCSD

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Anthony Scemama 2024-04-17 11:40:00 +02:00
parent 4fe07d97b0
commit e35e65ea2c
2 changed files with 5 additions and 4 deletions
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2
Makefile
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@ -2,4 +2,4 @@ default: build.ninja
bash -c "source quantum_package.rc ; ninja" bash -c "source quantum_package.rc ; ninja"
build.ninja: build.ninja:
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more @bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more

7
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -125,7 +125,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
do b = a+1, nV do b = a+1, nV
do c = b+1, nV do c = b+1, nV
Nabc = Nabc + 1_8 Nabc = Nabc + 1_8
Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c)) Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c))
abc(1,Nabc) = int(a,2) abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2) abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(c,2) abc(3,Nabc) = int(c,2)
@ -135,13 +135,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
abc(1,Nabc) = int(a,2) abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2) abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(a,2) abc(3,Nabc) = int(a,2)
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b)) Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b))
Nabc = Nabc + 1_8 Nabc = Nabc + 1_8
abc(1,Nabc) = int(b,2) abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,2) abc(2,Nabc) = int(a,2)
abc(3,Nabc) = int(b,2) abc(3,Nabc) = int(b,2)
Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b)) Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b))
enddo enddo
enddo enddo
@ -150,6 +150,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo enddo
! Sort triplets in decreasing Pabc ! Sort triplets in decreasing Pabc
Pabc(:) = -dabs(Pabc(:))
call dsort_big(Pabc, iorder, Nabc) call dsort_big(Pabc, iorder, Nabc)
! Normalize ! Normalize