mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
Merge pull request #294 from QuantumPackage/io_ccsd
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
Improved I/O in CCSD
This commit is contained in:
commit
56b80288eb
@ -4,7 +4,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
|
||||
! Number of Cholesky vectors in AO basis
|
||||
END_DOC
|
||||
|
||||
cholesky_ao_num_guess = ao_num*ao_num / 2
|
||||
cholesky_ao_num_guess = ao_num*ao_num
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
|
||||
@ -44,19 +44,12 @@ END_PROVIDER
|
||||
do m=0,9
|
||||
do l=1+m,ao_num,10
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do j=1,l
|
||||
do j=1,ao_num
|
||||
do k=1,ao_num
|
||||
do i=1,min(k,j)
|
||||
do i=1,ao_num
|
||||
if (ao_two_e_integral_zero(i,j,k,l)) cycle
|
||||
integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
|
||||
ao_integrals(i,k,j,l) = integral
|
||||
ao_integrals(k,i,j,l) = integral
|
||||
ao_integrals(i,k,l,j) = integral
|
||||
ao_integrals(k,i,l,j) = integral
|
||||
ao_integrals(j,l,i,k) = integral
|
||||
ao_integrals(j,l,k,i) = integral
|
||||
ao_integrals(l,j,i,k) = integral
|
||||
ao_integrals(l,j,k,i) = integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
11
src/ccsd/EZFIO.cfg
Normal file
11
src/ccsd/EZFIO.cfg
Normal file
@ -0,0 +1,11 @@
|
||||
[energy]
|
||||
type: double precision
|
||||
doc: CCSD energy
|
||||
interface: ezfio
|
||||
|
||||
[energy_t]
|
||||
type: double precision
|
||||
doc: CCSD(T) energy
|
||||
interface: ezfio
|
||||
|
||||
|
@ -135,8 +135,11 @@ subroutine run_ccsd_space_orb
|
||||
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
|
||||
print*,''
|
||||
|
||||
if (write_amplitudes) then
|
||||
call write_t1(nO,nV,t1)
|
||||
call write_t2(nO,nV,t2)
|
||||
call ezfio_set_utils_cc_io_amplitudes('Read')
|
||||
endif
|
||||
|
||||
! Deallocation
|
||||
if (cc_update_method == 'diis') then
|
||||
@ -147,6 +150,7 @@ subroutine run_ccsd_space_orb
|
||||
|
||||
! CCSD(T)
|
||||
double precision :: e_t
|
||||
e_t = 0.d0
|
||||
|
||||
if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then
|
||||
|
||||
@ -182,8 +186,7 @@ subroutine run_ccsd_space_orb
|
||||
print*,''
|
||||
endif
|
||||
|
||||
print*,'Reference determinant:'
|
||||
call print_det(det,N_int)
|
||||
call save_energy(uncorr_energy + energy, e_t)
|
||||
|
||||
deallocate(t1,t2)
|
||||
|
||||
|
@ -269,8 +269,11 @@ subroutine run_ccsd_spin_orb
|
||||
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
|
||||
print*,''
|
||||
|
||||
if (write_amplitudes) then
|
||||
call write_t1(nO,nV,t1)
|
||||
call write_t2(nO,nV,t2)
|
||||
call ezfio_set_utils_cc_io_amplitudes('Read')
|
||||
endif
|
||||
|
||||
! Deallocate
|
||||
if (cc_update_method == 'diis') then
|
||||
@ -284,8 +287,9 @@ subroutine run_ccsd_spin_orb
|
||||
deallocate(v_ovoo,v_oovo)
|
||||
deallocate(v_ovvo,v_ovov,v_oovv)
|
||||
|
||||
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
|
||||
double precision :: t_corr
|
||||
t_corr = 0.d0
|
||||
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
|
||||
print*,'CCSD(T) calculation...'
|
||||
call wall_time(ta)
|
||||
!allocate(v_vvvo(nV,nV,nV,nO))
|
||||
@ -307,8 +311,8 @@ subroutine run_ccsd_spin_orb
|
||||
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + t_corr, ' Ha'
|
||||
print*,''
|
||||
endif
|
||||
print*,'Reference determinant:'
|
||||
call print_det(det,N_int)
|
||||
|
||||
call save_energy(uncorr_energy + energy, t_corr)
|
||||
|
||||
deallocate(f_oo,f_ov,f_vv,f_o,f_v)
|
||||
deallocate(v_ooov,v_vvoo,t1,t2)
|
||||
|
13
src/ccsd/save_energy.irp.f
Normal file
13
src/ccsd/save_energy.irp.f
Normal file
@ -0,0 +1,13 @@
|
||||
subroutine save_energy(E,ET)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Saves the energy in |EZFIO|.
|
||||
END_DOC
|
||||
double precision, intent(in) :: E, ET
|
||||
call ezfio_set_ccsd_energy(E)
|
||||
if (ET /= 0.d0) then
|
||||
call ezfio_set_ccsd_energy_t(E+ET)
|
||||
endif
|
||||
end
|
||||
|
||||
|
@ -27,6 +27,8 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num,
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
|
||||
print *, 'AO->MO Transformation of Cholesky vectors .'
|
||||
|
||||
call set_multiple_levels_omp(.False.)
|
||||
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
|
||||
allocate(buffer(mo_num,mo_num))
|
||||
!$OMP DO SCHEDULE(static)
|
||||
|
@ -1831,7 +1831,7 @@ double precision, intent(in) :: tol
|
||||
|
||||
integer, dimension(:), allocatable :: piv
|
||||
double precision, dimension(:), allocatable :: work
|
||||
character, parameter :: uplo = "U"
|
||||
character, parameter :: uplo = 'L'
|
||||
integer :: LDA
|
||||
integer :: info
|
||||
integer :: k, l, rank0
|
||||
@ -1848,14 +1848,14 @@ if (rank > rank0) then
|
||||
end if
|
||||
|
||||
do k = 1, ndim
|
||||
A(k+1:ndim, k) = 0.00D+0
|
||||
A(k,k+1:ndim) = 0.00D+0
|
||||
end do
|
||||
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
|
||||
! to do the swapping in-place
|
||||
U(:,:) = 0.00D+0
|
||||
do k = 1, ndim
|
||||
l = piv(k)
|
||||
U(l, 1:rank) = A(1:rank, k)
|
||||
U(l, 1:rank) = A(k,1:rank)
|
||||
end do
|
||||
|
||||
end subroutine pivoted_cholesky
|
||||
|
@ -46,17 +46,11 @@ doc: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation t
|
||||
interface: ezfio,ocaml,provider
|
||||
default: MP
|
||||
|
||||
[cc_write_t1]
|
||||
type: logical
|
||||
doc: If true, it will write on disk the T1 amplitudes at the end of the calculation.
|
||||
interface: ezfio,ocaml,provider
|
||||
default: False
|
||||
|
||||
[cc_write_t2]
|
||||
type: logical
|
||||
doc: If true, it will write on disk the T2 amplitudes at the end of the calculation.
|
||||
interface: ezfio,ocaml,provider
|
||||
default: False
|
||||
[io_amplitudes]
|
||||
type: Disk_access
|
||||
doc: Read/Write |CCSD| amplitudes from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[cc_par_t]
|
||||
type: logical
|
||||
|
@ -91,16 +91,17 @@ subroutine write_t1(nO,nV,t1)
|
||||
double precision, intent(in) :: t1(nO, nV)
|
||||
|
||||
! internal
|
||||
integer :: i,a
|
||||
integer :: i,a, iunit
|
||||
integer, external :: getunitandopen
|
||||
|
||||
if (cc_write_t1) then
|
||||
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
|
||||
if (write_amplitudes) then
|
||||
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','w')
|
||||
do a = 1, nV
|
||||
do i = 1, nO
|
||||
write(11,'(F20.12)') t1(i,a)
|
||||
write(iunit,'(F20.12)') t1(i,a)
|
||||
enddo
|
||||
enddo
|
||||
close(11)
|
||||
close(iunit)
|
||||
endif
|
||||
|
||||
end
|
||||
@ -120,20 +121,21 @@ subroutine write_t2(nO,nV,t2)
|
||||
double precision, intent(in) :: t2(nO, nO, nV, nV)
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
integer :: i,j,a,b, iunit
|
||||
integer, external :: getunitandopen
|
||||
|
||||
if (cc_write_t2) then
|
||||
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
|
||||
if (write_amplitudes) then
|
||||
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','w')
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
write(11,'(F20.12)') t2(i,j,a,b)
|
||||
write(iunit,'(F20.12)') t2(i,j,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
close(11)
|
||||
close(iunit)
|
||||
endif
|
||||
|
||||
end
|
||||
@ -153,23 +155,19 @@ subroutine read_t1(nO,nV,t1)
|
||||
double precision, intent(out) :: t1(nO, nV)
|
||||
|
||||
! internal
|
||||
integer :: i,a
|
||||
integer :: i,a, iunit
|
||||
logical :: ok
|
||||
integer, external :: getunitandopen
|
||||
|
||||
inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
|
||||
if (.not. ok) then
|
||||
print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
|
||||
print*, 'Do a first calculation with cc_write_t1 = True'
|
||||
print*, 'and cc_guess_t1 /= read before setting cc_guess_t1 = read'
|
||||
call abort
|
||||
endif
|
||||
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
|
||||
if (read_amplitudes) then
|
||||
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','r')
|
||||
do a = 1, nV
|
||||
do i = 1, nO
|
||||
read(11,'(F20.12)') t1(i,a)
|
||||
read(iunit,'(F20.12)') t1(i,a)
|
||||
enddo
|
||||
enddo
|
||||
close(11)
|
||||
close(iunit)
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
@ -188,26 +186,23 @@ subroutine read_t2(nO,nV,t2)
|
||||
double precision, intent(out) :: t2(nO, nO, nV, nV)
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
integer :: i,j,a,b, iunit
|
||||
logical :: ok
|
||||
|
||||
inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
|
||||
if (.not. ok) then
|
||||
print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
|
||||
print*, 'Do a first calculation with cc_write_t2 = True'
|
||||
print*, 'and cc_guess_t2 /= read before setting cc_guess_t2 = read'
|
||||
call abort
|
||||
endif
|
||||
open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
|
||||
integer, external :: getunitandopen
|
||||
|
||||
if (read_amplitudes) then
|
||||
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','r')
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
read(11,'(F20.12)') t2(i,j,a,b)
|
||||
read(iunit,'(F20.12)') t2(i,j,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
close(11)
|
||||
close(iunit)
|
||||
endif
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user