From 4cfe6ddb39d050b3fa1c48f994bd6211afe55ae7 Mon Sep 17 00:00:00 2001 From: pfloos Date: Tue, 3 Sep 2024 11:35:21 +0200 Subject: [PATCH] ok with pCCD for now --- src/CC/pCCD.f90 | 2 +- src/CC/pCCD_orbital_gradient.f90 | 8 +++++--- src/CC/pCCD_orbital_hessian.f90 | 2 +- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/src/CC/pCCD.f90 b/src/CC/pCCD.f90 index d71e89e..b75acc3 100644 --- a/src/CC/pCCD.f90 +++ b/src/CC/pCCD.f90 @@ -109,7 +109,7 @@ subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, & CvgOrb = 1d0 nItOrb = 0 - EOld = ECC + EOld = ERHF write(*,*) write(*,*)'---------------------------------------' diff --git a/src/CC/pCCD_orbital_gradient.f90 b/src/CC/pCCD_orbital_gradient.f90 index 64260a6..b177f25 100644 --- a/src/CC/pCCD_orbital_gradient.f90 +++ b/src/CC/pCCD_orbital_gradient.f90 @@ -20,7 +20,7 @@ subroutine pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad) integer :: p,q,r,s,t integer :: pq - logical,parameter :: debug = .true. + logical,parameter :: debug = .false. ! Output variables @@ -37,13 +37,15 @@ subroutine pCCD_orbital_gradient(O,V,N,Np,h,ERI_MO,rdm1,rdm2,grad) pq = pq + 1 do r=1,N - grad(pq) = grad(pq) + h(r,p)*rdm1(r,q) - h(q,r)*rdm1(p,r) + grad(pq) = grad(pq) + h(r,p)*rdm1(r,q) - h(q,r)*rdm1(p,r) & + - h(r,q)*rdm1(r,p) + h(p,r)*rdm1(q,r) end do do r=1,N do s=1,N do t=1,N - grad(pq) = grad(pq) + (ERI_MO(r,s,p,t)*rdm2(r,s,q,t) - ERI_MO(q,t,r,s)*rdm2(p,t,r,s)) + grad(pq) = grad(pq) + (ERI_MO(r,s,p,t)*rdm2(r,s,q,t) - ERI_MO(q,t,r,s)*rdm2(p,t,r,s)) & + - (ERI_MO(r,s,q,t)*rdm2(r,s,p,t) - ERI_MO(p,t,r,s)*rdm2(q,t,r,s)) end do end do end do diff --git a/src/CC/pCCD_orbital_hessian.f90 b/src/CC/pCCD_orbital_hessian.f90 index 49e77b5..b5183ed 100644 --- a/src/CC/pCCD_orbital_hessian.f90 +++ b/src/CC/pCCD_orbital_hessian.f90 @@ -20,7 +20,7 @@ subroutine pCCD_orbital_hessian(O,V,N,Np,h,ERI_MO,rdm1,rdm2,hess) integer :: p,q,r,s,t,u,w integer :: pq,rs - logical,parameter :: debug = .true. + logical,parameter :: debug = .false. double precision,allocatable :: tmp(:,:,:,:)