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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2023-07-05 09:16:12 +02:00
commit a9f04cda15
31 changed files with 422 additions and 180 deletions
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66
config/ifort_2021_debug.cfg Normal file
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@ -0,0 +1,66 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit 0520b5e2cf70e2451c37ce5b7f2f64f6d2e5e956
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271

319
src/ao_two_e_ints/cholesky.irp.f
View File

@ -1,46 +1,3 @@
BEGIN_PROVIDER [ integer, mini_basis_size, (128) ]
implicit none
BEGIN_DOC
! Size of the minimal basis set per element
END_DOC
mini_basis_size(1:2) = 1
mini_basis_size(3:4) = 2
mini_basis_size(5:10) = 5
mini_basis_size(11:12) = 6
mini_basis_size(13:18) = 9
mini_basis_size(19:20) = 13
mini_basis_size(21:36) = 18
mini_basis_size(37:38) = 22
mini_basis_size(39:54) = 27
mini_basis_size(55:) = 36
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
implicit none
BEGIN_DOC
! Number of Cholesky vectors in AO basis
END_DOC
cholesky_ao_num_guess = ao_num*ao_num !sum(mini_basis_size(int(nucl_charge(:))))
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, cholesky_ao_num_guess) ]
use mmap_module
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
END_DOC
cholesky_ao_num = cholesky_ao_num_guess
call direct_cholesky(cholesky_ao, ao_num*ao_num, cholesky_ao_num, ao_cholesky_threshold)
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
implicit none
BEGIN_DOC
@ -57,41 +14,74 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num,
END_PROVIDER
subroutine direct_cholesky(L, ndim, rank, tau)
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, 1) ]
implicit none
BEGIN_DOC
! Cholesky-decomposed AOs.
!
! https://www.diva-portal.org/smash/get/diva2:396223/FULLTEXT01.pdf :
! Page 32, section 13.5
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
!
! Last dimension of cholesky_ao is cholesky_ao_num
END_DOC
integer :: ndim
integer, intent(out) :: rank
double precision, intent(out) :: L(ndim, ndim)
double precision, intent(in) :: tau
double precision, parameter :: s = 1.d-2
integer :: rank, ndim
double precision :: tau
double precision, pointer :: L(:,:), L_old(:,:)
double precision, parameter :: s = 1.d-1
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:)
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
integer, allocatable :: Lset_rev(:), Dset_rev(:)
integer :: i,j,k,m,p,q, qj, dj
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: N, np, nq
double precision :: Dmax, Dmin, Qmax, f
double precision, external :: get_ao_two_e_integral
logical, external :: ao_two_e_integral_zero
allocate( D(ndim), Lset(ndim), Dset(ndim) )
allocate( addr(2,ndim) )
integer :: block_size, iblock, ierr
integer(omp_lock_kind), allocatable :: lock(:)
PROVIDE ao_two_e_integrals_in_map
deallocate(cholesky_ao)
ndim = ao_num*ao_num
tau = ao_cholesky_threshold
allocate(L(ndim,1))
print *, ''
print *, 'Cholesky decomposition of AO integrals'
print *, '======================================'
print *, ''
print *, '============ ============='
print *, ' Rank Threshold'
print *, '============ ============='
rank = 0
allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
allocate( addr(3,ndim) )
do k=1,ndim
call omp_init_lock(lock(k))
enddo
! 1.
k=0
do i=1,ao_num
do j=1,ao_num
do i=1,ao_num
k = k+1
addr(1,k) = i
addr(2,k) = j
addr(3,k) = (i-1)*ao_num + j
enddo
enddo
@ -107,10 +97,12 @@ subroutine direct_cholesky(L, ndim, rank, tau)
! 2.
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
@ -126,39 +118,127 @@ subroutine direct_cholesky(L, ndim, rank, tau)
i = i+1
! b.
Dmin = max(s*Dmax, tau)
Dmin = max(s*Dmax,tau)
! c.
nq=0
do q=1,np
if ( D(Lset(q)) > Dmin ) then
LDmap = 0
DLmap = 0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
Dset(nq) = Lset(q)
Dset(nq) = Lset(p)
Dset_rev(Dset(nq)) = nq
LDmap(p) = nq
DLmap(nq) = p
endif
enddo
! d., e.
allocate(Delta(np,nq))
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(m,k)
do m=1,nq
do k=1,np
Delta(k,m) = get_ao_two_e_integral( &
addr(1,Lset(k)), &
addr(1,Dset(m)), &
addr(2,Lset(k)), &
addr(2,Dset(m)), &
ao_integrals_map)
enddo
block_size = max(N,24)
do p=1,N
f = L(Dset(m),p)
do k=1,np
Delta(k,m) = Delta(k,m) - L(Lset(k),p) * f
enddo
enddo
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
L(:,k) = L_old(:,k)
enddo
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
stop -1
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
stop -1
endif
Delta(:,:) = 0.d0
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
enddo
do q=1,nq
Ltmp_q(q,k) = L(Dset(q),k)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic,8)
do m=1,nq
call omp_set_lock(lock(m))
do k=1,np
! Apply only to (k,m) pairs where k is not in Dset
if (LDmap(k) /= 0) cycle
q = Lset_rev(addr(3,Lset(k)))
if ((0 < q).and.(q < k)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)), &
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)), &
addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
if (q /= 0) Delta(q,m) = Delta(k,m)
endif
enddo
j = Dset_rev(addr(3,Dset(m)))
if ((0 < j).and.(j < m)) then
call omp_unset_lock(lock(m))
cycle
endif
if ((j /= m).and.(j /= 0)) then
call omp_set_lock(lock(j))
endif
do k=1,nq
! Apply only to (k,m) pairs both in Dset
p = DLmap(k)
q = Lset_rev(addr(3,Dset(k)))
if ((0 < q).and.(q < p)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)), &
addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)), &
addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
if (q /= 0) Delta(q,m) = Delta(p,m)
if (j /= 0) Delta(p,j) = Delta(p,m)
if (q*j /= 0) Delta(q,j) = Delta(p,m)
endif
enddo
call omp_unset_lock(lock(m))
if ((j /= m).and.(j /= 0)) then
call omp_unset_lock(lock(j))
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
if (N>0) then
call dgemm('N','T', np, nq, N, -1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
endif
! f.
Qmax = D(Dset(1))
do q=1,nq
@ -166,13 +246,20 @@ subroutine direct_cholesky(L, ndim, rank, tau)
enddo
! g.
j = 0
do while ( (j <= nq).and.(Qmax > Dmin) )
iblock = 0
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
! i.
j = j+1
rank = N+j
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
endif
! ii.
do dj=1,nq
qj = Dset(dj)
@ -181,32 +268,51 @@ subroutine direct_cholesky(L, ndim, rank, tau)
endif
enddo
! iii.
f = 1.d0/dsqrt(Qmax)
L(1:ndim, rank) = 0.d0
iblock = iblock+1
do p=1,np
L(Lset(p), rank) = Delta(p,dj) * f
Ltmp_p(p,iblock) = Delta(p,dj)
enddo
! iv.
do m=1, nq
f = L(Dset(m),rank)
do k=1, np
Delta(k,m) = Delta(k,m) - L(Lset(k),rank) * f
enddo
enddo
if (iblock > 1) then
call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0, &
Ltmp_p(1,iblock), 1)
endif
do k=1, np
D(Lset(k)) = D(Lset(k)) - L(Lset(k),rank) * L(Lset(k),rank)
! iii.
f = 1.d0/dsqrt(Qmax)
!$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared)
!$OMP DO
do p=1,np
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f
L(Lset(p), rank) = Ltmp_p(p,iblock)
D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock)
enddo
!$OMP END DO
!$OMP DO
do q=1,nq
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
do q=1,np
Qmax = max(Qmax, D(Lset(q)))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
enddo
deallocate(Delta)
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(Delta, stat=ierr)
deallocate(Ltmp_p, stat=ierr)
deallocate(Ltmp_q, stat=ierr)
! i.
N = N+j
@ -218,13 +324,30 @@ subroutine direct_cholesky(L, ndim, rank, tau)
enddo
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
enddo
end
do k=1,ndim
call omp_destroy_lock(lock(k))
enddo
allocate(cholesky_ao(ao_num,ao_num,rank))
call dcopy(ndim*rank, L, 1, cholesky_ao, 1)
deallocate(L)
cholesky_ao_num = rank
print *, '============ ============='
print *, ''
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, ''
END_PROVIDER

31
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -112,7 +112,7 @@ subroutine run_ccsd_space_orb
! Energy
call ccsd_energy_space(nO,nV,tau,t1,energy)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
nb_iter = nb_iter + 1
if (max_r < cc_thresh_conv .or. nb_iter > cc_max_iter) then
@ -132,7 +132,7 @@ subroutine run_ccsd_space_orb
print*,''
write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha'
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha'
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
write(*,'(A15,ES10.2,A3)')' Conv = ', max_r
print*,''
if (write_amplitudes) then
@ -1549,19 +1549,26 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
!$omp parallel &
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do b = 1, nV
do a = 1, nV
B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
enddo
enddo
enddo
!$omp end do nowait
! !$omp do
! do beta = 1, nV
! do b = 1, nV
! do a = 1, nV
! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
! enddo
! enddo
! enddo
! !$omp end do nowait
do i = 1, nO
!$omp do
do b = 1, nV
@ -1569,7 +1576,7 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam)
enddo
enddo
!$omp end do nowait
!$omp end do
enddo
!$omp end parallel

4
src/ccsd/ccsd_spin_orb_sub.irp.f
View File

@ -241,7 +241,7 @@ subroutine run_ccsd_spin_orb
call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,energy)
call wall_time(tfi)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,1pE10.2,A3,1pE10.2,A2)') ' | ',nb_iter,' | ', &
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', &
uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
if (cc_dev) then
print*,'Total:',tfi-tbi,'s'
@ -266,7 +266,7 @@ subroutine run_ccsd_spin_orb
print*,''
write(*,'(A15,F18.12,A3)') ' E(CCSD) = ', uncorr_energy+energy, ' Ha'
write(*,'(A15,F18.12,A3)') ' Correlation = ', energy, ' Ha'
write(*,'(A15,1pE10.2,A3)')' Conv = ', max_r
write(*,'(A15,ES10.2,A3)')' Conv = ', max_r
print*,''
if (write_amplitudes) then

21
src/ccsd/ccsd_t_space_orb_stoch.irp.f
View File

@ -94,6 +94,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo
!$OMP END DO nowait
!$OMP BARRIER
!$OMP END PARALLEL
double precision, external :: ccsd_t_task_aba
@ -209,9 +210,9 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
Pabc(:) = 1.d0/Pabc(:)
print '(A)', ''
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' | E(CCSD(T)) | Error | % |'
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' ======================= ============== =========='
print '(A)', ' E(CCSD(T)) Error % '
print '(A)', ' ======================= ============== =========='
call wall_time(t00)
@ -256,7 +257,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
if (imin >= bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
if (sampled(ieta) == -1_8) then
sampled(ieta) = 0_8
@ -280,9 +281,10 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01
!$OMP TASKWAIT
call wall_time(t01)
t00 = t01
double precision :: ET, ET2
double precision :: energy_stoch, energy_det
@ -322,17 +324,20 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
energy = energy_det + energy_stoch
print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
enddo
!$OMP END PARALLEL
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' ======================= ============== ========== '
print '(A)', ''
deallocate(X_vovv,X_ooov,T_voov,T_oovv)
deallocate(X_vovv)
deallocate(X_ooov)
deallocate(T_voov)
deallocate(T_oovv)
end

2
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -591,7 +591,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
time-time0
! Old print
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, &
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,ES16.6,ES16.6)', c, &
! pt2_data % pt2(pt2_stoch_istate) +E, &
! pt2_data_err % pt2(pt2_stoch_istate), &
! pt2_data % variance(pt2_stoch_istate), &

2
src/dav_general_mat/dav_diag_dressed_ext_rout.irp.f
View File

@ -331,7 +331,7 @@ subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sz
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_double_dress_ext_rout.irp.f
View File

@ -405,7 +405,7 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_dressed_ext_rout.irp.f
View File

@ -398,7 +398,7 @@ subroutine davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_di
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_ext_rout.irp.f
View File

@ -316,7 +316,7 @@ subroutine davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,co
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/dav_general_mat/dav_general.irp.f
View File

@ -327,7 +327,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_h_dressed.irp.f
View File

@ -457,7 +457,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -477,7 +477,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -611,7 +611,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:3,1:N_st)
endif
! Check convergence

2
src/davidson/diagonalization_nonsym_h_dressed.irp.f
View File

@ -436,7 +436,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
!don't print
continue
else
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, E11.3))') iter-1, to_print(1:2,1:N_st)
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, ES11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence

6
src/determinants/dipole_moments.irp.f
View File

@ -66,9 +66,9 @@ END_PROVIDER
write(*,'(i16)',advance='no') i
end do
write(*,*) ''
write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
write(*,'(A17,100(ES16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(ES16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(ES16.8))') 'z_dipole_moment = ',z_dipole_moment
!print*, 'x_dipole_moment = ',x_dipole_moment
!print*, 'y_dipole_moment = ',y_dipole_moment
!print*, 'z_dipole_moment = ',z_dipole_moment

1
src/ezfio_files/NEED
View File

@ -1,2 +1,3 @@
mpi
zmq
utils

9
src/ezfio_files/ezfio.irp.f
View File

@ -5,7 +5,9 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
! variable if it is set, or as the 1st argument of the command line.
END_DOC
PROVIDE mpi_initialized
PROVIDE mpi_initialized output_wall_time_0
integer :: i
! Get the QPACKAGE_INPUT environment variable
call getenv('QPACKAGE_INPUT',ezfio_filename)
@ -44,11 +46,14 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ]
END_PROVIDER
BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ]
use c_functions
implicit none
BEGIN_DOC
! EZFIO/work/
END_DOC
call ezfio_set_work_empty(.False.)
logical :: b
b = mkl_serv_intel_cpu_true() /= 1
call ezfio_set_work_empty(b)
ezfio_work_dir = trim(ezfio_filename)//'/work/'
END_PROVIDER

2
src/mo_optimization/first_gradient_opt.irp.f
View File

@ -111,7 +111,7 @@ subroutine first_gradient_opt(n,v_grad)
if (debug) then
print*,'Matrix containing the gradient :'
do i = 1, mo_num
write(*,'(100(E12.5))') A(i,1:mo_num)
write(*,'(100(ES12.5))') A(i,1:mo_num)
enddo
endif

10
src/tc_bi_ortho/print_tc_dump.irp.f
View File

@ -62,7 +62,7 @@ subroutine KMat_tilde_dump()
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
enddo
enddo
enddo
@ -71,7 +71,7 @@ subroutine KMat_tilde_dump()
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
enddo
enddo
@ -128,7 +128,7 @@ subroutine ERI_dump()
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, a1(i,j,k,l)
write(33, '(4(I4, 2X), 4X, ES15.7)') i, j, k, l, a1(i,j,k,l)
enddo
enddo
enddo
@ -167,8 +167,8 @@ subroutine LMat_tilde_dump()
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
! TCHint convention
if(dabs(integral).gt.1d-10) then
write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
endif
enddo
enddo

14
src/tc_scf/molden_lr_mos.irp.f
View File

@ -72,7 +72,7 @@ subroutine molden_lr
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -170,7 +170,7 @@ subroutine molden_lr
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
enddo
write (i_unit_output,*) 'Sym= 1'
@ -178,7 +178,7 @@ subroutine molden_lr
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
@ -235,7 +235,7 @@ subroutine molden_l()
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -333,7 +333,7 @@ subroutine molden_l()
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_l_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
@ -390,7 +390,7 @@ subroutine molden_r()
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -488,7 +488,7 @@ subroutine molden_r()
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_r_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)

4
src/tools/molden.irp.f
View File

@ -44,7 +44,7 @@ program molden
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
@ -142,7 +142,7 @@ program molden
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_coef(iorder(j),i)
write(i_unit_output, '(I6,2X,ES20.10)') j, mo_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)

2
src/tools/print_ci_vectors.irp.f
View File

@ -28,7 +28,7 @@ subroutine routine
do i = 1, N_det
print *, 'Determinant ', i
call debug_det(psi_det(1,1,i),N_int)
print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
print '(4ES20.12,X)', (psi_coef(i,k), k=1,N_states)
print *, ''
print *, ''
enddo

7
src/utils/c_functions.f90
View File

@ -57,6 +57,12 @@ module c_functions
end subroutine sscanf_sd_c
end interface
interface
integer(kind=c_int) function mkl_serv_intel_cpu_true() bind(C)
use iso_c_binding
end function
end interface
contains
integer function atoi(a)
@ -131,4 +137,3 @@ subroutine usleep(us)
call usleep_c(u)
end subroutine usleep

5
src/utils/fast_mkl.c Normal file
View File

@ -0,0 +1,5 @@
int mkl_serv_intel_cpu_true() {
return 1;
}

2
src/utils/format_w_error.irp.f
View File

@ -39,7 +39,7 @@ subroutine format_w_error(value,error,size_nb,max_nb_digits,format_value,str_err
write(str_size,'(I3)') size_nb
! Error
write(str_exp,'(1pE20.0)') error
write(str_exp,'(ES20.0)') error
str_error = trim(adjustl(str_exp))
! Number of digit: Y (FX.Y) from the exponent

61
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -48,33 +48,57 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE)
allocate(buffer(mo_num,mo_num,mo_num))
double precision, allocatable :: buffer(:,:,:,:)
double precision, allocatable :: v1(:,:,:), v2(:,:,:)
allocate(v1(cholesky_ao_num,n1,n3), v2(cholesky_ao_num,n2,n4))
allocate(buffer(n1,n3,n2,n4))
!$OMP PARALLEL PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k)
!$OMP DO
do i4 = 1, n4
idx4 = list4(i4)
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, n2
idx2 = list2(i2)
do i3 = 1, n3
do i3=1,n3
idx3 = list3(i3)
do i1 = 1, n1
do i1=1,n1
idx1 = list1(i1)
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
do k=1,cholesky_ao_num
v1(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i4=1,n4
idx4 = list4(i4)
do i2=1,n2
idx2 = list2(i2)
do k=1,cholesky_ao_num
v2(k,i2,i4) = cholesky_mo_transp(k,idx2,idx4)
enddo
!$OMP END DO
deallocate(buffer)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP END PARALLEL
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
v1, cholesky_ao_num, &
v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
deallocate(v1,v2)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
v(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
double precision :: get_two_e_integral
@ -112,6 +136,7 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
if (do_ao_cholesky) then
integer :: i1,i2,i3,i4
double precision, allocatable :: buffer(:,:,:)
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&

4
src/utils_trust_region/rotation_matrix_iterative.irp.f
View File

@ -73,7 +73,7 @@ subroutine rotation_matrix_iterative(m,X,R)
!print*,'R'
!do i = 1, m
! write(*,'(10(E12.5))') R(i,:)
! write(*,'(10(ES12.5))') R(i,:)
!enddo
do i = 1, m
@ -82,7 +82,7 @@ subroutine rotation_matrix_iterative(m,X,R)
!print*,'RRT'
!do i = 1, m
! write(*,'(10(E12.5))') RRT(i,:)
! write(*,'(10(ES12.5))') RRT(i,:)
!enddo
max_elem = 0d0

6
src/utils_trust_region/trust_region_optimal_lambda.irp.f
View File

@ -336,7 +336,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
d_1 = d1_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) ! first derivative of (1/||x(lambda)||^2 - 1/delta^2)^2
d_2 = d2_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) ! second derivative of (1/||x(lambda)||^2 - 1/delta^2)^2
endif
!write(*,'(a,E12.5,a,E12.5)') ' 1st and 2nd derivative: ', d_1,', ', d_2
!write(*,'(a,ES12.5,a,ES12.5)') ' 1st and 2nd derivative: ', d_1,', ', d_2
! Newton's step
y = -(1d0/DABS(d_2))*d_1
@ -345,7 +345,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
if (DABS(y) > alpha) then
y = alpha * (y/DABS(y)) ! preservation of the sign of y
endif
!write(*,'(a,E12.5)') ' Step length: ', y
!write(*,'(a,ES12.5)') ' Step length: ', y
! Predicted value of (||x(lambda)||^2 - delta^2)^2, Taylor series
model = prev_f_R + d_1 * y + 0.5d0 * d_2 * y**2
@ -414,7 +414,7 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
else
alpha = 0.25d0 * alpha
endif
!write(*,'(a,E12.5)') ' New trust length alpha: ', alpha
!write(*,'(a,ES12.5)') ' New trust length alpha: ', alpha
! cancellaion of the step if rho < 0.1
if (rho_2 < thresh_rho_2) then !0.1d0) then