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Working on s8 rep of 2e-integrals

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This commit is contained in:
Abdallah Ammar 2024-12-07 02:20:05 +01:00
parent ce1882cd4e
commit b7af468f11
14 changed files with 1019 additions and 172 deletions
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27
PyDuck.py
View File

@ -24,8 +24,10 @@ parser.add_argument('-b', '--basis', type=str, required=True, help='Name of the
parser.add_argument('--bohr', default='Angstrom', action='store_const', const='Bohr', help='By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.') parser.add_argument('--bohr', default='Angstrom', action='store_const', const='Bohr', help='By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.')
parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0') parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0')
parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.') parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.')
parser.add_argument('--print_2e', default=False, action='store_true', help='Add this option if you want to print 2e-integrals.') parser.add_argument('--print_2e', default=True, action='store_true', help='If True, print 2e-integrals to disk.')
parser.add_argument('--formatted_2e', default=False, action='store_true', help='Add this option if you want to print formatted 2e-integrals.')
parser.add_argument('--mmap_2e', default=False, action='store_true', help='If True, avoid using DRAM when generating 2e-integrals.') parser.add_argument('--mmap_2e', default=False, action='store_true', help='If True, avoid using DRAM when generating 2e-integrals.')
parser.add_argument('--aosym_2e', default=False, action='store_true', help='If True, use 8-fold symmetry 2e-integrals.')
parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false') parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false')
parser.add_argument('-m', '--multiplicity', type=int, default=1, help='Spin multiplicity. Default is 1 therefore singlet') parser.add_argument('-m', '--multiplicity', type=int, default=1, help='Spin multiplicity. Default is 1 therefore singlet')
parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.') parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.')
@ -41,7 +43,9 @@ multiplicity=args.multiplicity
xyz=args.xyz + '.xyz' xyz=args.xyz + '.xyz'
cartesian=args.cartesian cartesian=args.cartesian
print_2e=args.print_2e print_2e=args.print_2e
formatted_2e=args.formatted_2e
mmap_2e=args.mmap_2e mmap_2e=args.mmap_2e
aosym_2e=args.aosym_2e
working_dir=args.working_dir working_dir=args.working_dir
#Read molecule #Read molecule
@ -63,6 +67,7 @@ mol = gto.M(
basis = input_basis, basis = input_basis,
charge = charge, charge = charge,
spin = multiplicity - 1 spin = multiplicity - 1
# symmetry = True # Enable symmetry
) )
#Fix the unit for the lengths #Fix the unit for the lengths
@ -144,16 +149,25 @@ def write_tensor_to_file(tensor,size,file_name,cutoff=1e-15):
f.write('\n') f.write('\n')
f.close() f.close()
if print_2e:
# Write two-electron integrals to HD # Write two-electron integrals to HD
ti_2e = time.time() ti_2e = time.time()
if print_2e:
# (formatted) if formatted_2e:
output_file_path = working_dir + '/int/ERI.dat' output_file_path = working_dir + '/int/ERI.dat'
subprocess.call(['rm', '-f', output_file_path]) subprocess.call(['rm', '-f', output_file_path])
eri_ao = mol.intor('int2e') eri_ao = mol.intor('int2e')
write_tensor_to_file(eri_ao, norb, output_file_path) write_tensor_to_file(eri_ao, norb, output_file_path)
if aosym_2e:
output_file_path = working_dir + '/int/ERI_chem.bin'
subprocess.call(['rm', '-f', output_file_path])
eri_ao = mol.intor('int2e', aosym='s8')
print(eri_ao.shape)
f = open(output_file_path, 'w')
eri_ao.tofile(output_file_path)
f.close()
else: else:
# (binary)
output_file_path = working_dir + '/int/ERI.bin' output_file_path = working_dir + '/int/ERI.bin'
subprocess.call(['rm', '-f', output_file_path]) subprocess.call(['rm', '-f', output_file_path])
if(mmap_2e): if(mmap_2e):
@ -170,8 +184,11 @@ else:
f = open(output_file_path, 'w') f = open(output_file_path, 'w')
eri_ao.tofile(output_file_path) eri_ao.tofile(output_file_path)
f.close() f.close()
te_2e = time.time() te_2e = time.time()
print("Wall time for writing 2e-integrals (physicist notation) to disk: {:.3f} seconds".format(te_2e - ti_2e)) print("Wall time for writing 2e-integrals to disk: {:.3f} seconds".format(te_2e - ti_2e))
sys.stdout.flush()

2
input/hardware
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@ -1,2 +0,0 @@
# if True (T), use GPU
F

4
input/hpc_flags Normal file
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@ -0,0 +1,4 @@
# if True (T), switch to HPC mode
F
# if True (T), use GPU
F

103
src/AOtoMO/Hartree_matrix_AO_basis.f90
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@ -32,3 +32,106 @@ subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
end do end do
end subroutine end subroutine
! ---
subroutine Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, H)
implicit none
integer, intent(in) :: nBas
integer*8, intent(in) :: ERI_size
double precision, intent(in) :: P(nBas,nBas)
double precision, intent(in) :: ERI_chem(ERI_size)
double precision, intent(out) :: H(nBas,nBas)
integer :: mu, nu, la, si
integer*8 :: munu0, munu
integer*8 :: sila0, sila
integer*8 :: munulasi0, munulasi
integer*8, external :: Yoshimine_ind
do nu = 1, nBas
do mu = 1, nBas
H(mu,nu) = 0.d0
do si = 1, nBas
do la = 1, nBas
munulasi = Yoshimine_ind(mu, nu, la, si)
H(mu,nu) = H(mu,nu) + P(la,si) * ERI_chem(munulasi)
enddo
enddo
enddo
enddo
! do nu = 1, nBas
! munu0 = (nu * (nu + 1)) / 2
!
! do mu = 1, nu
! munu = munu0 + mu
! munulasi0 = (munu * (munu + 1)) / 2
!
! H(mu,nu) = 0.d0
!
! do si = 1, nu
! sila0 = (si * (si + 1)) / 2
!
! do la = 1, si
! sila = sila0 + la
!
! if(nu == si .and. mu < la) cycle
!
! munulasi = munulasi0 + sila
!
! H(mu,nu) = H(mu,nu) + 4.d0 * P(la,si) * ERI_chem(munulasi)
! enddo
! enddo
! enddo
! enddo
!
!
! do nu = 1, nBas
! do mu = nu+1, nBas
! H(mu,nu) = H(nu,mu)
! enddo
! enddo
return
end subroutine
! ---
integer*8 function Yoshimine_ind(a, b, c, d)
implicit none
integer, intent(in) :: a, b, c, d
integer*8 :: ab, cd, abcd
if(a > b) then
ab = (a * (a - 1)) / 2 + b
else
ab = (b * (b - 1)) / 2 + a
endif
if(c > d) then
cd = (c * (c - 1)) / 2 + d
else
cd = (d * (d - 1)) / 2 + c
endif
if(ab > cd) then
abcd = (ab * (ab - 1)) / 2 + cd
else
abcd = (cd * (cd - 1)) / 2 + ab
endif
Yoshimine_ind = abcd
return
end
! ---

247
src/HF/RHF_hpc.f90 Normal file
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@ -0,0 +1,247 @@
subroutine RHF_hpc(working_dir,dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,dipole_int,X,ERHF,eHF,c,P,F)
! Perform restricted Hartree-Fock calculation
implicit none
include 'parameters.h'
! Input variables
character(len=256),intent(in) :: working_dir
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
double precision,intent(in) :: thresh
double precision,intent(in) :: level_shift
integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nO
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
integer :: ii, jj
integer :: nSCF
integer :: nBas_Sq
integer :: n_diis
integer*8 :: ERI_size
double precision :: diff, diff_loc
double precision :: ET
double precision :: EV
double precision :: EJ
double precision :: EK
double precision :: dipole(ncart)
double precision :: Conv
double precision :: rcond
double precision,external :: trace_matrix
double precision,allocatable :: err(:,:)
double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: J(:,:)
double precision,allocatable :: K(:,:)
double precision,allocatable :: cp(:,:)
double precision,allocatable :: Fp(:,:)
double precision,allocatable :: ERI_chem(:)
double precision,allocatable :: ERI_phys(:,:,:,:), J_deb(:,:)
! Output variables
double precision,intent(out) :: ERHF
double precision,intent(out) :: eHF(nOrb)
double precision,intent(inout):: c(nBas,nOrb)
double precision,intent(out) :: P(nBas,nBas)
double precision,intent(out) :: F(nBas,nBas)
! Hello world
write(*,*)
write(*,*)'****************************************'
write(*,*)'* Restricted HF Calculation (HPC mode) *'
write(*,*)'****************************************'
write(*,*)
! Useful quantities
nBas_Sq = nBas*nBas
! Memory allocation
allocate(J(nBas,nBas))
allocate(K(nBas,nBas))
allocate(err(nBas,nBas))
allocate(cp(nOrb,nOrb))
allocate(Fp(nOrb,nOrb))
allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_Sq,max_diis))
! Guess coefficients and density matrix
call mo_guess(nBas,nOrb,guess_type,S,Hc,X,c)
call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
c(1,1), nBas, c(1,1), nBas, &
0.d0, P(1,1), nBas)
ERI_size = (nBas * (nBas + 1)) / 2
ERI_size = (ERI_size * (ERI_size + 1)) / 2
allocate(ERI_chem(ERI_size))
call read_2e_integrals_hpc(working_dir, ERI_size, ERI_chem)
call Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, J)
allocate(J_deb(nBas,nBas))
allocate(ERI_phys(nBas,nBas,nBas,nBas))
call read_2e_integrals(working_dir, nBas, ERI_phys)
call Hartree_matrix_AO_basis(nBas, P, ERI_phys, J_deb)
print*, maxval(dabs(J - J_deb))
diff = 0.d0
do ii = 1, nBas
do jj = 1, nBas
diff_loc = dabs(J(jj,ii) - J_deb(jj,ii))
if(diff_loc .gt. 1d-13) then
print*, 'error on: ', jj, ii
print*, J(jj,ii), J_deb(jj,ii)
stop
endif
diff = diff + diff_loc
enddo
enddo
print*, 'total diff = ', diff
stop
! Initialization
n_diis = 0
F_diis(:,:) = 0d0
err_diis(:,:) = 0d0
rcond = 0d0
Conv = 1d0
nSCF = 0
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
write(*,*)
write(*,*)'-----------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(RHF)','|','EJ(RHF)','|','EK(RHF)','|','Conv','|'
write(*,*)'-----------------------------------------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF)
! Increment
nSCF = nSCF + 1
! Build Fock matrix
call Hartree_matrix_AO_basis(nBas,P,ERI_phys,J)
call exchange_matrix_AO_basis(nBas,P,ERI_phys,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
! Check convergence
err = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F)
if(nSCF > 1) Conv = maxval(abs(err))
! Kinetic energy
ET = trace_matrix(nBas, matmul(P, T))
! Potential energy
EV = trace_matrix(nBas, matmul(P, V))
! Hartree energy
EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
! Exchange energy
EK = 0.25d0*trace_matrix(nBas, matmul(P, K))
! Total energy
ERHF = ET + EV + EJ + EK
! DIIS extrapolation
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
endif
! Level shift
if(level_shift > 0d0 .and. Conv > thresh) then
call level_shifting(level_shift,nBas,nOrb,nO,S,c,F)
endif
! Diagonalize Fock matrix
Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb,cp,eHF)
c = matmul(X,cp)
! Density matrix
call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
c(1,1), nBas, c(1,1), nBas, &
0.d0, P(1,1), nBas)
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
'|',nSCF,'|',ERHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
end do
write(*,*)'-----------------------------------------------------------------------------'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
deallocate(J,K,err,cp,Fp,err_diis,F_diis)
stop
end if
! Compute dipole moments
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_RHF(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Testing zone
if(dotest) then
call dump_test_value('R','RHF energy',ERHF)
call dump_test_value('R','RHF HOMO energy',eHF(nO))
call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
call dump_test_value('R','RHF dipole moment',norm2(dipole))
end if
deallocate(J,K,err,cp,Fp,err_diis,F_diis)
end subroutine

20
src/QuAcK/GQuAcK.f90
View File

@ -1,7 +1,7 @@
subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, & doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, & maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
maxSCF_CC,max_diis_CC,thresh_CC, & maxSCF_CC,max_diis_CC,thresh_CC, &
TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, & TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
@ -12,6 +12,8 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
implicit none implicit none
include 'parameters.h' include 'parameters.h'
character(len=256),intent(in) :: working_dir
logical,intent(in) :: dotest logical,intent(in) :: dotest
logical,intent(in) :: doGHF logical,intent(in) :: doGHF
@ -41,7 +43,6 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
integer,intent(in) :: maxSCF_HF,max_diis_HF integer,intent(in) :: maxSCF_HF,max_diis_HF
double precision,intent(in) :: thresh_HF,level_shift,mix double precision,intent(in) :: thresh_HF,level_shift,mix
@ -86,9 +87,11 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision :: start_GW ,end_GW ,t_GW double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT double precision :: start_GT ,end_GT ,t_GT
double precision :: start_int, end_int, t_int
double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:),FHF(:,:) double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:),FHF(:,:)
double precision :: EGHF double precision :: EGHF
double precision,allocatable :: dipole_int_MO(:,:,:) double precision,allocatable :: dipole_int_MO(:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
double precision,allocatable :: ERI_MO(:,:,:,:) double precision,allocatable :: ERI_MO(:,:,:,:)
double precision,allocatable :: ERI_tmp(:,:,:,:) double precision,allocatable :: ERI_tmp(:,:,:,:)
double precision,allocatable :: Ca(:,:),Cb(:,:) double precision,allocatable :: Ca(:,:),Cb(:,:)
@ -112,6 +115,17 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2),FHF(nBas2,nBas2), & allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2),FHF(nBas2,nBas2), &
dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2)) dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2))
allocate(ERI_AO(nBas,nBas,nBas,nBas))
call wall_time(start_int)
call read_2e_integrals(working_dir,nBas,ERI_AO)
call wall_time(end_int)
t_int = end_int - start_int
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading 2e-integrals =',t_int,' seconds'
write(*,*)
!---------------------! !---------------------!
! Hartree-Fock module ! ! Hartree-Fock module !
!---------------------! !---------------------!

44
src/QuAcK/QuAcK.f90
View File

@ -32,7 +32,6 @@ program QuAcK
double precision,allocatable :: Hc(:,:) double precision,allocatable :: Hc(:,:)
double precision,allocatable :: X(:,:),X_tmp(:,:) double precision,allocatable :: X(:,:),X_tmp(:,:)
double precision,allocatable :: dipole_int_AO(:,:,:) double precision,allocatable :: dipole_int_AO(:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
double precision,allocatable :: Uvec(:,:), Uval(:) double precision,allocatable :: Uvec(:,:), Uval(:)
double precision :: start_QuAcK,end_QuAcK,t_QuAcK double precision :: start_QuAcK,end_QuAcK,t_QuAcK
@ -44,6 +43,7 @@ program QuAcK
logical :: reg_MP logical :: reg_MP
logical :: switch_hpc
logical :: use_gpu logical :: use_gpu
integer :: maxSCF_CC,max_diis_CC integer :: maxSCF_CC,max_diis_CC
@ -140,7 +140,7 @@ program QuAcK
! Hardware ! ! Hardware !
!------------------! !------------------!
call read_hardware(working_dir,use_gpu) call read_hpc_flags(working_dir,switch_hpc,use_gpu)
!------------------------------------! !------------------------------------!
! Read input information ! ! Read input information !
@ -176,20 +176,19 @@ program QuAcK
allocate(T(nBas,nBas)) allocate(T(nBas,nBas))
allocate(V(nBas,nBas)) allocate(V(nBas,nBas))
allocate(Hc(nBas,nBas)) allocate(Hc(nBas,nBas))
allocate(ERI_AO(nBas,nBas,nBas,nBas))
allocate(dipole_int_AO(nBas,nBas,ncart)) allocate(dipole_int_AO(nBas,nBas,ncart))
! Read integrals ! Read integrals
call wall_time(start_int) call wall_time(start_int)
call read_integrals(working_dir,nBas,S,T,V,Hc,ERI_AO) call read_1e_integrals(working_dir,nBas,S,T,V,Hc)
call read_dipole_integrals(working_dir,nBas,dipole_int_AO) call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
call wall_time(end_int) call wall_time(end_int)
t_int = end_int - start_int t_int = end_int - start_int
write(*,*) write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading 1e-integrals = ',t_int,' seconds'
write(*,*) write(*,*)
! Compute orthogonalization matrix ! Compute orthogonalization matrix
@ -225,29 +224,44 @@ program QuAcK
! Restricted QuAcK branch ! ! Restricted QuAcK branch !
!-------------------------! !-------------------------!
if(doRQuAcK) & if(doRQuAcK) then
call RQuAcK(use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
if(switch_hpc) then
call RQuAcK_hpc(working_dir,use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, & TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS) dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
else
call RQuAcK(working_dir,use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
endif
endif
!---------------------------! !---------------------------!
! Unrestricted QuAcK branch ! ! Unrestricted QuAcK branch !
!---------------------------! !---------------------------!
if(doUQuAcK) & if(doUQuAcK) &
call UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & call UQuAcK(working_dir,doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, & TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
@ -257,10 +271,10 @@ program QuAcK
! Generalized QuAcK branch ! ! Generalized QuAcK branch !
!--------------------------! !--------------------------!
if(doGQuAcK) & if(doGQuAcK) &
call GQuAcK(doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & call GQuAcK(working_dir,doGtest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, & doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2,doG0T0pp,doevGTpp,doqsGTpp, &
nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, & nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, & maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, & maxSCF_CC,max_diis_CC,thresh_CC,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, & maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
@ -289,4 +303,10 @@ program QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
write(*,*) write(*,*)
deallocate(S)
deallocate(T)
deallocate(V)
deallocate(Hc)
deallocate(dipole_int_AO)
end program end program

27
src/QuAcK/RQuAcK.f90
View File

@ -1,9 +1,9 @@
subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, & TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
@ -14,6 +14,8 @@ subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,
implicit none implicit none
include 'parameters.h' include 'parameters.h'
character(len=256),intent(in) :: working_dir
logical,intent(in) :: use_gpu logical,intent(in) :: use_gpu
logical,intent(in) :: dotest logical,intent(in) :: dotest
@ -46,7 +48,6 @@ subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nOrb) double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
integer,intent(in) :: maxSCF_HF,max_diis_HF integer,intent(in) :: maxSCF_HF,max_diis_HF
double precision,intent(in) :: thresh_HF,level_shift,mix double precision,intent(in) :: thresh_HF,level_shift,mix
@ -94,12 +95,14 @@ subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,
double precision :: start_GW ,end_GW ,t_GW double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT double precision :: start_GT ,end_GT ,t_GT
double precision :: start_int, end_int, t_int
double precision,allocatable :: eHF(:) double precision,allocatable :: eHF(:)
double precision,allocatable :: cHF(:,:) double precision,allocatable :: cHF(:,:)
double precision,allocatable :: PHF(:,:) double precision,allocatable :: PHF(:,:)
double precision,allocatable :: FHF(:,:) double precision,allocatable :: FHF(:,:)
double precision :: ERHF double precision :: ERHF
double precision,allocatable :: dipole_int_MO(:,:,:) double precision,allocatable :: dipole_int_MO(:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
double precision,allocatable :: ERI_MO(:,:,:,:) double precision,allocatable :: ERI_MO(:,:,:,:)
integer :: ixyz integer :: ixyz
integer :: nS integer :: nS
@ -121,6 +124,15 @@ subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,
allocate(dipole_int_MO(nOrb,nOrb,ncart)) allocate(dipole_int_MO(nOrb,nOrb,ncart))
allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb)) allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb))
allocate(ERI_AO(nBas,nBas,nBas,nBas))
call wall_time(start_int)
call read_2e_integrals(working_dir,nBas,ERI_AO)
call wall_time(end_int)
t_int = end_int - start_int
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading 2e-integrals =',t_int,' seconds'
write(*,*)
!---------------------! !---------------------!
! Hartree-Fock module ! ! Hartree-Fock module !
!---------------------! !---------------------!
@ -350,4 +362,13 @@ subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,
end if end if
deallocate(eHF)
deallocate(cHF)
deallocate(PHF)
deallocate(FHF)
deallocate(dipole_int_MO)
deallocate(ERI_MO)
deallocate(ERI_AO)
end subroutine end subroutine

353
src/QuAcK/RQuAcK_hpc.f90 Normal file
View File

@ -0,0 +1,353 @@
subroutine RQuAcK_hpc(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
! Restricted branch of QuAcK
implicit none
include 'parameters.h'
character(len=256),intent(in) :: working_dir
logical,intent(in) :: use_gpu
logical,intent(in) :: dotest
logical,intent(in) :: doRHF,doROHF
logical,intent(in) :: dostab
logical,intent(in) :: dosearch
logical,intent(in) :: doMP2,doMP3
logical,intent(in) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
integer,intent(in) :: nNuc,nBas,nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ENuc
double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nOrb)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
integer,intent(in) :: maxSCF_HF,max_diis_HF
double precision,intent(in) :: thresh_HF,level_shift,mix
integer,intent(in) :: guess_type
logical,intent(in) :: reg_MP
integer,intent(in) :: maxSCF_CC,max_diis_CC
double precision,intent(in) :: thresh_CC
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: TDA
integer,intent(in) :: maxSCF_GF,max_diis_GF,renorm_GF
double precision,intent(in) :: thresh_GF
logical,intent(in) :: lin_GF,reg_GF
double precision,intent(in) :: eta_GF
integer,intent(in) :: maxSCF_GW,max_diis_GW
double precision,intent(in) :: thresh_GW
logical,intent(in) :: TDA_W,lin_GW,reg_GW
double precision,intent(in) :: eta_GW
integer,intent(in) :: maxSCF_GT,max_diis_GT
double precision,intent(in) :: thresh_GT
logical,intent(in) :: TDA_T,lin_GT,reg_GT
double precision,intent(in) :: eta_GT
logical,intent(in) :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
logical,intent(in) :: doACFDT,exchange_kernel,doXBS
! Local variables
logical :: doMP,doCC,doCI,doRPA,doGF,doGW,doGT
double precision :: start_HF ,end_HF ,t_HF
double precision :: start_stab ,end_stab ,t_stab
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
double precision :: start_MP ,end_MP ,t_MP
double precision :: start_CC ,end_CC ,t_CC
double precision :: start_CI ,end_CI ,t_CI
double precision :: start_RPA ,end_RPA ,t_RPA
double precision :: start_GF ,end_GF ,t_GF
double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT
double precision :: start_int, end_int, t_int
double precision,allocatable :: eHF(:)
double precision,allocatable :: cHF(:,:)
double precision,allocatable :: PHF(:,:)
double precision,allocatable :: FHF(:,:)
double precision :: ERHF
integer :: ixyz
integer :: nS
write(*,*)
write(*,*) '*****************************************'
write(*,*) '* Restricted Branch of QuAcK (HPC mode) *'
write(*,*) '*****************************************'
write(*,*)
!-------------------!
! Memory allocation !
!-------------------!
allocate(eHF(nOrb))
allocate(cHF(nBas,nOrb))
allocate(PHF(nBas,nBas))
allocate(FHF(nBas,nBas))
!---------------------!
! Hartree-Fock module !
!---------------------!
if(doRHF) then
call wall_time(start_HF)
call RHF_hpc(working_dir,dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,dipole_int_AO,X,ERHF,eHF,cHF,PHF,FHF)
call wall_time(end_HF)
t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds'
write(*,*)
end if
! if(doROHF) then
!
! call wall_time(start_HF)
! call ROHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,FHF)
! call wall_time(end_HF)
!
! t_HF = end_HF - start_HF
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ROHF = ',t_HF,' seconds'
! write(*,*)
!
! end if
!
!!----------------------------------!
!! AO to MO integral transformation !
!!----------------------------------!
!
! call wall_time(start_AOtoMO)
!
! write(*,*)
! write(*,*) 'AO to MO transformation... Please be patient'
! write(*,*)
!
! ! Read and transform dipole-related integrals
!
! do ixyz=1,ncart
! call AOtoMO(nBas,nOrb,cHF,dipole_int_AO(1,1,ixyz),dipole_int_MO(1,1,ixyz))
! end do
!
! ! 4-index transform
!
! call AOtoMO_ERI_RHF(nBas,nOrb,cHF,ERI_AO,ERI_MO)
!
! call wall_time(end_AOtoMO)
!
! t_AOtoMO = end_AOtoMO - start_AOtoMO
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
! write(*,*)
!
!!-----------------------------------!
!! Stability analysis of HF solution !
!!-----------------------------------!
!
! nS = (nO - nC)*(nV - nR)
!
! if(dostab) then
!
! call wall_time(start_stab)
! call RHF_stability(nOrb,nC,nO,nV,nR,nS,eHF,ERI_MO)
! call wall_time(end_stab)
!
! t_stab = end_stab - start_stab
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for stability analysis = ',t_stab,' seconds'
! write(*,*)
!
! end if
!
! if(dosearch) then
!
! call wall_time(start_stab)
! call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,X, &
! ERHF,eHF,cHF,PHF,FHF)
! call wall_time(end_stab)
!
! t_stab = end_stab - start_stab
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for stability analysis = ',t_stab,' seconds'
! write(*,*)
!
! end if
!
!!-----------------------!
!! Moller-Plesset module !
!!-----------------------!
!
! doMP = doMP2 .or. doMP3
!
! if(doMP) then
!
! call wall_time(start_MP)
! call RMP(dotest,doMP2,doMP3,reg_MP,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
! call wall_time(end_MP)
!
! t_MP = end_MP - start_MP
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for MP = ',t_MP,' seconds'
! write(*,*)
!
! end if
!
!!------------------------!
!! Coupled-cluster module !
!!------------------------!
!
! doCC = doCCD .or. dopCCD .or. doDCD .or. doCCSD .or. doCCSDT .or. &
! dodrCCD .or. dorCCD .or. docrCCD .or. dolCCD
!
! if(doCC) then
!
! 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,nOrb,nC,nO,nV,nR,Hc,ERI_AO,ERI_MO, &
! ENuc,ERHF,eHF,cHF,PHF,FHF)
! call wall_time(end_CC)
!
! t_CC = end_CC - start_CC
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CC = ',t_CC,' seconds'
! write(*,*)
!
! end if
!
!!----------------------------------!
!! Configuration interaction module !
!!----------------------------------!
!
! doCI = doCIS .or. doCID .or. doCISD .or. doFCI
!
! if(doCI) then
!
! call wall_time(start_CI)
! call RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nOrb, &
! nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,ERHF)
! call wall_time(end_CI)
!
! t_CI = end_CI - start_CI
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CI = ',t_CI,' seconds'
! write(*,*)
!
! end if
!
!!-----------------------------------!
!! Random-phase approximation module !
!!-----------------------------------!
!
! doRPA = dophRPA .or. dophRPAx .or. docrRPA .or. doppRPA
!
! if(doRPA) then
!
! call wall_time(start_RPA)
! call RRPA(use_gpu,dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
! nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
! call wall_time(end_RPA)
!
! t_RPA = end_RPA - start_RPA
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RPA = ',t_RPA,' seconds'
! write(*,*)
!
! end if
!
!!-------------------------!
!! Green's function module !
!!-------------------------!
!
! doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
!
! if(doGF) then
!
! call wall_time(start_GF)
! call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF, &
! thresh_GF,max_diis_GF,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF, &
! eta_GF,reg_GF,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
! S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! call wall_time(end_GF)
!
! t_GF = end_GF - start_GF
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
! write(*,*)
!
! end if
!
!!-----------!
!! GW module !
!!-----------!
!
! doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW
!
! if(doGW) then
!
! call wall_time(start_GW)
! call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF_GW,thresh_GW,max_diis_GW, &
! doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
! lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T, &
! V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! call wall_time(end_GW)
!
! t_GW = end_GW - start_GW
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GW = ',t_GW,' seconds'
! write(*,*)
!
! end if
!
!!-----------------!
!! T-matrix module !
!!-----------------!
!
! doGT = doG0T0pp .or. doevGTpp .or. doqsGTpp .or. doufG0T0pp .or. doG0T0eh .or. doevGTeh .or. doqsGTeh
!
! if(doGT) then
!
! call wall_time(start_GT)
! call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
! maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
! TDA_T,TDA,dBSE,dTDA,singlet,triplet,lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO, &
! dipole_int_MO,PHF,cHF,eHF)
! call wall_time(end_GT)
!
! t_GT = end_GT - start_GT
! write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GT = ',t_GT,' seconds'
! write(*,*)
!
! end if
return
end subroutine

18
src/QuAcK/UQuAcK.f90
View File

@ -1,9 +1,9 @@
subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & subroutine UQuAcK(working_dir,dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, & S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, & guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, & maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, & TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
@ -12,6 +12,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
implicit none implicit none
include 'parameters.h' include 'parameters.h'
character(len=256),intent(in) :: working_dir
logical,intent(in) :: dotest logical,intent(in) :: dotest
logical,intent(in) :: doUHF logical,intent(in) :: doUHF
@ -42,7 +44,6 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
integer,intent(in) :: maxSCF_HF,max_diis_HF integer,intent(in) :: maxSCF_HF,max_diis_HF
double precision,intent(in) :: thresh_HF,level_shift,mix double precision,intent(in) :: thresh_HF,level_shift,mix
@ -90,10 +91,12 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision :: start_GW ,end_GW ,t_GW double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT double precision :: start_GT ,end_GT ,t_GT
double precision :: start_int, end_int, t_int
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:),FHF(:,:,:) double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:),FHF(:,:,:)
double precision :: EUHF double precision :: EUHF
double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:) double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:)
double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:) double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
integer :: ixyz integer :: ixyz
integer :: nS(nspin) integer :: nS(nspin)
@ -112,6 +115,15 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), & ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), &
ERI_bbbb(nBas,nBas,nBas,nBas)) ERI_bbbb(nBas,nBas,nBas,nBas))
allocate(ERI_AO(nBas,nBas,nBas,nBas))
call wall_time(start_int)
call read_2e_integrals(working_dir,nBas,ERI_AO)
call wall_time(end_int)
t_int = end_int - start_int
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading 2e-integrals =',t_int,' seconds'
write(*,*)
!---------------------! !---------------------!
! Hartree-Fock module ! ! Hartree-Fock module !
!---------------------! !---------------------!

45
src/QuAcK/read_hardware.f90
View File

@ -1,45 +0,0 @@
subroutine read_hardware(working_dir,use_gpu)
! Read desired methods
implicit none
! Input variables
character(len=256),intent(in) :: working_dir
! Output variables
logical,intent(out) :: use_gpu
! Local variables
character(len=1) :: ans
integer :: ios
character(len=256) :: file_path
! Open file with method specification
file_path = trim(working_dir) // '/input/hardware'
open(unit=1, file=file_path, status='old', action='read', iostat=ios)
if(ios /= 0) then
use_gpu = .False.
else
read(1,*)
read(1,*) ans
if(ans == 'T') then
use_gpu = .true.
else
use_gpu = .False.
endif
endif
! Close file with options
close(unit=1)
end subroutine

39
src/QuAcK/read_hpc_flags.f90 Normal file
View File

@ -0,0 +1,39 @@
subroutine read_hpc_flags(working_dir, switch_hpc, use_gpu)
implicit none
character(len=256), intent(in) :: working_dir
logical, intent(out) :: switch_hpc
logical, intent(out) :: use_gpu
character(len=1) :: ans
integer :: ios
character(len=256) :: file_path
file_path = trim(working_dir) // '/input/hpc_flags'
open(unit=1, file=file_path, status='old', action='read', iostat=ios)
if(ios /= 0) then
switch_hpc = .False.
use_gpu = .False.
else
switch_hpc = .False.
use_gpu = .False.
read(1,*)
read(1,*) ans
if(ans == 'T') switch_hpc = .true.
read(1,*)
read(1,*) ans
if(ans == 'T') use_gpu = .true.
endif
close(unit=1)
end subroutine

68
src/utils/read_integrals.f90 → src/utils/read_1e_integrals.f90
View File

@ -1,6 +1,6 @@
subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G) subroutine read_1e_integrals(working_dir,nBas_AOs,S,T,V,Hc)
! Read one- and two-electron integrals from files ! Read one-electron integrals from files
implicit none implicit none
include 'parameters.h' include 'parameters.h'
@ -13,9 +13,8 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
! Local variables ! Local variables
logical :: debug logical :: debug
integer :: mu,nu,la,si integer :: mu,nu
double precision :: Ov,Kin,Nuc,ERI double precision :: Ov,Kin,Nuc
double precision :: lambda
! Output variables ! Output variables
@ -23,26 +22,21 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
double precision,intent(out) :: T(nBas_AOs,nBas_AOs) double precision,intent(out) :: T(nBas_AOs,nBas_AOs)
double precision,intent(out) :: V(nBas_AOs,nBas_AOs) double precision,intent(out) :: V(nBas_AOs,nBas_AOs)
double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs) double precision,intent(out) :: Hc(nBas_AOs,nBas_AOs)
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
integer :: status, ios integer :: ios
character(len=256) :: file_path character(len=256) :: file_path
! Open file with integrals ! Open file with integrals
debug = .false. debug = .false.
lambda = 1d0
print*, 'Scaling integrals by ',lambda
! --- ! ---
! Read overlap integrals ! Read overlap integrals
file_path = trim(working_dir) // '/int/Ov.dat' file_path = trim(working_dir) // '/int/Ov.dat'
open(unit=8, file=file_path, status='old', action='read', iostat=status) open(unit=8, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
else else
@ -60,8 +54,8 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
! Read kinetic integrals ! Read kinetic integrals
file_path = trim(working_dir) // '/int/Kin.dat' file_path = trim(working_dir) // '/int/Kin.dat'
open(unit=9, file=file_path, status='old', action='read', iostat=status) open(unit=9, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
else else
@ -79,8 +73,8 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
! Read nuclear integrals ! Read nuclear integrals
file_path = trim(working_dir) // '/int/Nuc.dat' file_path = trim(working_dir) // '/int/Nuc.dat'
open(unit=10, file=file_path, status='old', action='read', iostat=status) open(unit=10, file=file_path, status='old', action='read', iostat=ios)
if(status /= 0) then if(ios /= 0) then
print *, "Error opening file: ", file_path print *, "Error opening file: ", file_path
stop stop
else else
@ -99,37 +93,6 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
! Define core Hamiltonian ! Define core Hamiltonian
Hc(:,:) = T(:,:) + V(:,:) Hc(:,:) = T(:,:) + V(:,:)
! Read 2e-integrals
! ! formatted file
! open(unit=11, file='int/ERI.dat')
! G(:,:,:,:) = 0d0
! do
! read(11,*,end=11) mu, nu, la, si, ERI
! ERI = lambda*ERI
! G(mu,nu,la,si) = ERI ! <12|34>
! G(la,nu,mu,si) = ERI ! <32|14>
! G(mu,si,la,nu) = ERI ! <14|32>
! G(la,si,mu,nu) = ERI ! <34|12>
! G(si,mu,nu,la) = ERI ! <41|23>
! G(nu,la,si,mu) = ERI ! <23|41>
! G(nu,mu,si,la) = ERI ! <21|43>
! G(si,la,nu,mu) = ERI ! <43|21>
! end do
! 11 close(unit=11)
! binary file
file_path = trim(working_dir) // '/int/ERI.bin'
open(unit=11, file=file_path, status='old', action='read', form='unformatted', access='stream', iostat=status)
if(status /= 0) then
print *, "Error opening file: ", file_path
stop
else
read(11) G
endif
close(unit=11)
! Print results ! Print results
if(debug) then if(debug) then
@ -148,15 +111,6 @@ subroutine read_integrals(working_dir,nBas_AOs,S,T,V,Hc,G)
write(*,'(A28)') '----------------------' write(*,'(A28)') '----------------------'
call matout(nBas_AOs,nBas_AOs,V) call matout(nBas_AOs,nBas_AOs,V)
write(*,*) write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Electron repulsion integrals'
write(*,'(A28)') '----------------------'
do la=1,nBas_AOs
do si=1,nBas_AOs
call matout(nBas_AOs, nBas_AOs, G(1,1,la,si))
end do
end do
write(*,*)
end if end if
end subroutine end subroutine

110
src/utils/read_2e_integrals.f90 Normal file
View File

@ -0,0 +1,110 @@
subroutine read_2e_integrals(working_dir,nBas_AOs,G)
! Read two-electron integrals from files
implicit none
! Input variables
integer,intent(in) :: nBas_AOs
character(len=256),intent(in) :: working_dir
! Local variables
logical :: debug
integer :: mu,nu,la,si
double precision :: ERI
double precision :: lambda
! Output variables
double precision,intent(out) :: G(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
integer :: ios
character(len=256) :: file_path
! Open file with integrals
debug = .false.
lambda = 1d0
print*, 'Scaling integrals by ',lambda
! Read 2e-integrals
! ! formatted file
! open(unit=11, file='int/ERI.dat')
! G(:,:,:,:) = 0d0
! do
! read(11,*,end=11) mu, nu, la, si, ERI
! ERI = lambda*ERI
! G(mu,nu,la,si) = ERI ! <12|34>
! G(la,nu,mu,si) = ERI ! <32|14>
! G(mu,si,la,nu) = ERI ! <14|32>
! G(la,si,mu,nu) = ERI ! <34|12>
! G(si,mu,nu,la) = ERI ! <41|23>
! G(nu,la,si,mu) = ERI ! <23|41>
! G(nu,mu,si,la) = ERI ! <21|43>
! G(si,la,nu,mu) = ERI ! <43|21>
! end do
! 11 close(unit=11)
! binary file
file_path = trim(working_dir) // '/int/ERI.bin'
open(unit=11, file=file_path, status='old', action='read', form='unformatted', access='stream', iostat=ios)
if(ios /= 0) then
print *, "Error opening file: ", file_path
stop
else
read(11) G
endif
close(unit=11)
G = G * lambda
! Print results
if(debug) then
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Electron repulsion integrals'
write(*,'(A28)') '----------------------'
do la=1,nBas_AOs
do si=1,nBas_AOs
call matout(nBas_AOs, nBas_AOs, G(1,1,la,si))
end do
end do
write(*,*)
end if
end subroutine
! ---
subroutine read_2e_integrals_hpc(working_dir, ERI_size, ERI_chem)
implicit none
character(len=256), intent(in) :: working_dir
integer*8, intent(in) :: ERI_size
double precision, intent(out) :: ERI_chem(ERI_size)
integer :: ios
character(len=256) :: file_path
file_path = trim(working_dir) // '/int/ERI_chem.bin'
open(unit=11, file=file_path, status='old', action='read', form='unformatted', access='stream', iostat=ios)
if(ios /= 0) then
print *, "Error opening file: ", file_path
stop
else
read(11) ERI_chem
endif
close(unit=11)
return
end subroutine
! ---