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introduce nBas_MOs in RCI

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This commit is contained in:
Abdallah Ammar 2024-08-28 20:01:24 +02:00
parent e91ef9dfeb
commit d7403a946b
3 changed files with 25 additions and 25 deletions
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33
src/CI/RCI.f90
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@ -1,5 +1,8 @@
subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
epsHF,EHF,cHF,S) ! ---
subroutine RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nBas_MOs, &
nC, nO, nV, nR, nS, ERI, dipole_int, epsHF, EHF)
! Configuration interaction module ! Configuration interaction module
@ -18,18 +21,16 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
integer,intent(in) :: nBas integer,intent(in) :: 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
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: EHF double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas) double precision,intent(in) :: epsHF(nBas_MOs)
double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: ERI(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: dipole_int(nBas_MOs,nBas_MOs,ncart)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables ! Local variables
@ -42,11 +43,11 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
if(doCIS) then if(doCIS) then
call wall_time(start_CI) call wall_time(start_CI)
call RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF) call RCIS(dotest,singlet,triplet,doCIS_D,nBas_MOs,nC,nO,nV,nR,nS,ERI,dipole_int,epsHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CI,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CIS = ',t_CI,' seconds'
write(*,*) write(*,*)
end if end if
@ -58,11 +59,11 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
if(doCID) then if(doCID) then
call wall_time(start_CI) call wall_time(start_CI)
call CID(dotest,singlet,triplet,nBas,nC,nO,nV,nR,ERI,epsHF,EHF) call CID(dotest,singlet,triplet,nBas_MOs,nC,nO,nV,nR,ERI,epsHF,EHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CID = ',t_CI,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CID = ',t_CI,' seconds'
write(*,*) write(*,*)
end if end if
@ -74,11 +75,11 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
if(doCISD) then if(doCISD) then
call wall_time(start_CI) call wall_time(start_CI)
call CISD(dotest,singlet,triplet,nBas,nC,nO,nV,nR,ERI,epsHF,EHF) call CISD(dotest,singlet,triplet,nBas_MOs,nC,nO,nV,nR,ERI,epsHF,EHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CISD = ',t_CI,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CISD = ',t_CI,' seconds'
write(*,*) write(*,*)
end if end if
@ -91,11 +92,11 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
call wall_time(start_CI) call wall_time(start_CI)
write(*,*) ' FCI is not yet implemented! Sorry.' write(*,*) ' FCI is not yet implemented! Sorry.'
! call FCI(nBas,nC,nO,nV,nR,ERI,epsHF) ! call FCI(nBas_MOs,nC,nO,nV,nR,ERI,epsHF)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for FCI = ',t_CI,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for FCI = ',t_CI,' seconds'
write(*,*) write(*,*)
end if end if

4
src/CI/RCIS.f90
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@ -41,7 +41,7 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
! Memory allocation ! Memory allocation
allocate(A(nS,nS),Om(nS)) allocate(A(nS,nS), Om(nS))
! Compute CIS matrix ! Compute CIS matrix
@ -117,4 +117,6 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
end if end if
deallocate(A, Om)
end subroutine end subroutine

13
src/QuAcK/RQuAcK.f90
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@ -212,8 +212,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doMP) then if(doMP) then
call wall_time(start_MP) call wall_time(start_MP)
! TODO call RMP(dotest, doMP2, doMP3, reg_MP, nBas_MOs, nBas_MOs, nC, nO, nV, nR, ERI_MO, ENuc, ERHF, eHF)
call RMP(dotest,doMP2,doMP3,reg_MP,nBas_AOs,nC,nO,nV,nR,ERI_MO,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
@ -232,9 +231,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doCC) then if(doCC) then
call wall_time(start_CC) call wall_time(start_CC)
! TODO call RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
call RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, & maxSCF_CC, thresh_CC, max_diis_CC, nBas_AOs, nBas_MOs, nC, nO, nV, nR, Hc, ERI_MO, ENuc, ERHF, eHF, cHF)
maxSCF_CC,thresh_CC,max_diis_CC,nBas_AOs,nC,nO,nV,nR,Hc,ERI_MO,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
@ -252,9 +250,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doCI) then if(doCI) then
call wall_time(start_CI) call wall_time(start_CI)
! TODO call RCI(dotest, doCIS, doCIS_D, doCID, doCISD, doFCI, singlet, triplet, nBas_MOs, &
call RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas_AOs,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & nC, nO, nV, nR, nS, ERI_MO, dipole_int_MO, eHF, ERHF)
eHF,ERHF,cHF,S)
call wall_time(end_CI) call wall_time(end_CI)
t_CI = end_CI - start_CI t_CI = end_CI - start_CI