mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
debug grad and code hessian in pccd
This commit is contained in:
parent
68826076cc
commit
7643ef3c2f
@ -1,5 +1,5 @@
|
||||
subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF)
|
||||
maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
|
||||
|
||||
! Coupled-cluster module
|
||||
|
||||
@ -32,6 +32,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
@ -161,7 +162,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(dopCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF)
|
||||
call pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
||||
107
src/CC/pCCD.f90
107
src/CC/pCCD.f90
@ -1,4 +1,4 @@
|
||||
subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF)
|
||||
subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
|
||||
|
||||
! pair CCD module
|
||||
|
||||
@ -15,6 +15,7 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: ENuc,ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
@ -26,7 +27,8 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
|
||||
integer :: nSCF
|
||||
double precision :: Conv
|
||||
double precision :: ECC,EcCC
|
||||
double precision :: ECC
|
||||
double precision :: EcCC
|
||||
|
||||
double precision,allocatable :: eO(:)
|
||||
double precision,allocatable :: eV(:)
|
||||
@ -54,8 +56,11 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
double precision :: tr_2rdm
|
||||
|
||||
double precision :: E1,E2
|
||||
double precision,allocatable :: g(:)
|
||||
double precision,allocatable :: H(:,:)
|
||||
double precision,allocatable :: h(:,:)
|
||||
double precision,allocatable :: grad(:)
|
||||
double precision,allocatable :: tmp(:,:,:,:)
|
||||
double precision,allocatable :: hess(:,:)
|
||||
double precision,allocatable :: eig(:)
|
||||
|
||||
integer :: O,V,N
|
||||
integer :: n_diis
|
||||
@ -64,6 +69,7 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
double precision,allocatable :: t2_diis(:,:)
|
||||
double precision,allocatable :: z2_diis(:,:)
|
||||
double precision,external :: trace_matrix
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -365,6 +371,9 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
write(*,*) ' !!! Your 1RDM seems broken !!! '
|
||||
write(*,*)
|
||||
|
||||
! write(*,*) '1RDM is diagonal at the pCCD level:'
|
||||
! call matout(N,N,rdm1)
|
||||
|
||||
! Form 2RM
|
||||
|
||||
allocate(rdm2(N,N,N,N))
|
||||
@ -472,14 +481,20 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
write(*,*) ' !!! Your 2RDM seems broken !!! '
|
||||
write(*,*)
|
||||
|
||||
! write(*,*) '2RDM is not diagonal at the pCCD level:'
|
||||
! call matout(N**2,N**2,rdm2)
|
||||
|
||||
! Compute electronic energy
|
||||
|
||||
allocate(h(N,N))
|
||||
h = matmul(transpose(cHF),matmul(Hc,cHF))
|
||||
|
||||
E1 = 0d0
|
||||
E2 = 0d0
|
||||
|
||||
do p=1,N
|
||||
do q=1,N
|
||||
E1 = E1 + rdm1(p,q)*Hc(p,q)
|
||||
E1 = E1 + rdm1(p,q)*h(p,q)
|
||||
do r=1,N
|
||||
do s=1,N
|
||||
E2 = E2 + rdm2(p,q,r,s)*ERI(p,q,r,s)
|
||||
@ -498,9 +513,9 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
|
||||
! Compute gradient
|
||||
|
||||
allocate(g(N**2))
|
||||
allocate(grad(N**2))
|
||||
|
||||
g(:) = 0d0
|
||||
grad(:) = 0d0
|
||||
|
||||
pq = 0
|
||||
do p=1,N
|
||||
@ -509,25 +524,83 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
pq = pq + 1
|
||||
|
||||
do r=1,N
|
||||
g(pq) = g(pq) + Hc(r,p)*rdm1(r,q) - Hc(q,r)*rdm1(p,r)
|
||||
grad(pq) = grad(pq) + h(r,p)*rdm1(r,q) - h(q,r)*rdm1(p,r)
|
||||
end do
|
||||
|
||||
do r=1,N
|
||||
do s=1,N
|
||||
do t=1,N
|
||||
g(pq) = g(pq) + (ERI(r,s,p,t)*rdm2(r,s,q,t) - ERI(q,t,r,s)*rdm2(p,t,r,s))
|
||||
grad(pq) = grad(pq) + (ERI(r,s,p,t)*rdm2(r,s,q,t) - ERI(q,t,r,s)*rdm2(p,t,r,s))
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
write(*,*) 'Orbital gradient at the pCCD level:'
|
||||
call matout(N,N,grad)
|
||||
|
||||
! Compute Hessian
|
||||
|
||||
allocate(H(N**2,N**2))
|
||||
allocate(hess(N**2,N**2),tmp(N,N,N,N))
|
||||
|
||||
H(:,:) = 0d0
|
||||
tmp(:,:,:,:) = 0d0
|
||||
|
||||
do p=1,N
|
||||
do q=1,N
|
||||
|
||||
rs = 0
|
||||
do r=1,N
|
||||
do s=1,N
|
||||
|
||||
tmp(p,q,r,s) = - h(s,p)*rdm1(r,q) - h(q,r)*rdm1(p,s)
|
||||
|
||||
do u=1,N
|
||||
|
||||
tmp(p,q,r,s) = tmp(p,q,r,s) + 0.5d0*( &
|
||||
Kronecker_delta(q,r)*(h(u,p)*rdm1(u,s) + h(s,u)*rdm1(p,u)) &
|
||||
+ Kronecker_delta(p,s)*(h(u,r)*rdm1(u,q) + h(q,u)*rdm1(r,u)) )
|
||||
|
||||
end do
|
||||
|
||||
do u=1,N
|
||||
do v=1,N
|
||||
|
||||
tmp(p,q,r,s) = tmp(p,q,r,s) + ERI(u,v,p,r)*rdm2(u,v,q,s) + ERI(q,s,u,v)*rdm2(p,r,u,v)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do t=1,N
|
||||
do u=1,N
|
||||
|
||||
tmp(p,q,r,s) = tmp(p,q,r,s) - ( &
|
||||
ERI(s,t,p,u)*rdm2(r,t,q,u) + ERI(t,s,p,u)*rdm2(t,r,q,u) &
|
||||
+ ERI(q,u,r,t)*rdm2(p,u,s,t) + ERI(q,u,t,r)*rdm2(p,u,t,s) )
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do t=1,N
|
||||
do u=1,N
|
||||
do v=1,N
|
||||
|
||||
tmp(p,q,r,s) = tmp(p,q,r,s) + 0.5d0*( &
|
||||
Kronecker_delta(q,r)*(ERI(u,v,p,t)*rdm2(u,v,s,t) + ERI(s,t,u,v)*rdm2(p,t,u,v)) &
|
||||
+ Kronecker_delta(p,s)*(ERI(q,t,u,v)*rdm2(r,t,u,v) + ERI(u,v,r,t)*rdm2(u,v,q,t)) )
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
! Flatten Hessian matrix and add permutations
|
||||
|
||||
pq = 0
|
||||
do p=1,N
|
||||
@ -541,12 +614,24 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
|
||||
|
||||
rs = rs + 1
|
||||
|
||||
hess(pq,rs) = tmp(p,q,r,s) - tmp(q,p,r,s) - tmp(p,q,s,r) + tmp(q,p,s,r)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
call matout(N**2,N**2,hess)
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
allocate(eig(N**2))
|
||||
|
||||
call diagonalize_matrix(N**2,hess,eig)
|
||||
|
||||
call vecout(N**2,eig)
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
@ -228,7 +228,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
|
||||
call wall_time(start_CC)
|
||||
call RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,Hc,ERI_MO,ENuc,ERHF,eHF)
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,Hc,ERI_MO,ENuc,ERHF,eHF,cHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
||||
Loading…
Reference in New Issue
Block a user