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introduce nBas_MOs in RCC

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This commit is contained in:
Abdallah Ammar 2024-08-28 19:52:07 +02:00
parent a4eb01b589
commit e91ef9dfeb
3 changed files with 43 additions and 34 deletions
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51
src/CC/RCC.f90
View File

@ -1,5 +1,8 @@
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) ! ---
subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
! Coupled-cluster module ! Coupled-cluster module
@ -24,17 +27,17 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas integer,intent(in) :: nBas_AOs, nBas_MOs
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas_MOs)
double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
! Local variables ! Local variables
@ -47,11 +50,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(doCCD) then if(doCCD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -63,12 +66,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(doDCD) then if(doDCD) then
call wall_time(start_CC) call wall_time(start_CC)
call DCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR, & call DCD(dotest,maxSCF,thresh,max_diis,nBas_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for DCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -82,11 +84,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(doCCSD) then if(doCCSD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CCSD or CCSD(T)= ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -98,11 +100,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(dodrCCD) then if(dodrCCD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for direct ring CCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -114,11 +116,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(dorCCD) then if(dorCCD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for rCCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -130,11 +132,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(docrCCD) then if(docrCCD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for crossed-ring CCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -146,11 +148,11 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(dolCCD) then if(dolCCD) then
call wall_time(start_CC) 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_MOs,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ladder CCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if
@ -162,11 +164,12 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
if(dopCCD) then if(dopCCD) then
call wall_time(start_CC) 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_AOs, nBas_MOs, &
nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CC,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for pair CCD = ',t_CC,' seconds'
write(*,*) write(*,*)
end if end if

22
src/CC/pCCD.f90
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@ -1,4 +1,8 @@
subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,eHF,cHF)
! ---
subroutine pCCD(dotest, maxSCF, thresh, max_diis, nBas_AOs, nBas_MOs, &
nC, nO, nV, nR, Hc, ERI, ENuc, ERHF, eHF, cHF)
! pair CCD module ! pair CCD module
@ -12,12 +16,12 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nBas_AOs, nBas_MOs, nC, nO, nV, nR
double precision,intent(in) :: ENuc,ERHF double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas_MOs)
double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
! Local variables ! Local variables
@ -90,7 +94,7 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
allocate(eO(O),eV(V),delta_OV(O,V)) allocate(eO(O),eV(V),delta_OV(O,V))
eO(:) = eHF(nC+1:nO) eO(:) = eHF(nC+1:nO)
eV(:) = eHF(nO+1:nBas-nR) eV(:) = eHF(nO+1:nBas_MOs-nR)
call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV) call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV)
@ -486,8 +490,10 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
! Compute electronic energy ! Compute electronic energy
! TODO
! adapt for nO, nC
allocate(h(N,N)) allocate(h(N,N))
h = matmul(transpose(cHF),matmul(Hc,cHF)) h = matmul(transpose(cHF), matmul(Hc, cHF))
E1 = 0d0 E1 = 0d0
E2 = 0d0 E2 = 0d0

4
src/MP/RMP.f90
View File

@ -41,7 +41,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_MP) call wall_time(end_MP)
t_MP = end_MP - start_MP t_MP = end_MP - start_MP
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for MP2 = ',t_MP,' seconds'
write(*,*) write(*,*)
end if end if
@ -57,7 +57,7 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
call wall_time(end_MP) call wall_time(end_MP)
t_MP = end_MP - start_MP t_MP = end_MP - start_MP
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for MP2 = ',t_MP,' seconds'
write(*,*) write(*,*)
end if end if