mirror of
https://github.com/pfloos/quack
synced 2024-09-01 00:53:44 +02:00
saving work in pCCD
This commit is contained in:
parent
9910e6e889
commit
08bf6632df
@ -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,cHF)
|
||||
maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI_AO,ERI_MO,ENuc,ERHF,eHF,cHF)
|
||||
|
||||
! Coupled-cluster module
|
||||
|
||||
@ -34,7 +34,8 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
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)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -47,7 +48,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(doCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call CCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call CCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -64,7 +65,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
|
||||
call wall_time(start_CC)
|
||||
call DCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR, &
|
||||
ERI,ENuc,ERHF,eHF)
|
||||
ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -82,7 +83,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(doCCSD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call CCSD(dotest,maxSCF,thresh,max_diis,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -98,7 +99,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(dodrCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call drCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call drCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -114,7 +115,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(dorCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call rCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call rCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -130,7 +131,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(docrCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call crCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call crCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -146,7 +147,7 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
|
||||
if(dolCCD) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call lCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
||||
call lCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
@ -162,7 +163,8 @@ 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,cHF)
|
||||
call pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI_AO,ENuc,ERHF,eHF,cHF)
|
||||
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
1141
src/CC/pCCD.f90
1141
src/CC/pCCD.f90
File diff suppressed because it is too large
Load Diff
@ -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,cHF)
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,Hc,ERI_AO,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