From e35e65ea2ce077434068fdc0e7b04aac4add2536 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 17 Apr 2024 11:40:00 +0200 Subject: [PATCH] Abs in CCSD --- Makefile | 2 +- src/ccsd/ccsd_t_space_orb_stoch.irp.f | 7 ++++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/Makefile b/Makefile index 0be38b3c..d9c9eb47 100644 --- a/Makefile +++ b/Makefile @@ -2,4 +2,4 @@ default: build.ninja bash -c "source quantum_package.rc ; 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 diff --git a/src/ccsd/ccsd_t_space_orb_stoch.irp.f b/src/ccsd/ccsd_t_space_orb_stoch.irp.f index 618d50e4..2aa134d1 100644 --- a/src/ccsd/ccsd_t_space_orb_stoch.irp.f +++ b/src/ccsd/ccsd_t_space_orb_stoch.irp.f @@ -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 c = b+1, nV 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(2,Nabc) = int(b,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(2,Nabc) = int(b,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 abc(1,Nabc) = int(b,2) abc(2,Nabc) = int(a,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 @@ -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 ! Sort triplets in decreasing Pabc + Pabc(:) = -dabs(Pabc(:)) call dsort_big(Pabc, iorder, Nabc) ! Normalize