Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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This commit is contained in:
eginer
commit
22e3e63866
2
Makefile
2
Makefile
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@ -2,4 +2,4 @@ default: build.ninja
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bash -c "source quantum_package.rc ; ninja"
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build.ninja:
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@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
|
||||
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
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@ -227,8 +227,8 @@ def write_ezfio(res, filename):
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shell_index += [nshell_tot] * len(b.prim)
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shell_num = len(ang_mom)
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assert(shell_index[0] = 1)
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assert(shell_index[-1] = shell_num)
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assert(shell_index[0] == 1)
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assert(shell_index[-1] == shell_num)
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# ~#~#~#~#~ #
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# W r i t e #
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|
|
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@ -97,7 +97,7 @@ end
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def get_repositories():
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l_result = [f for f in os.listdir(QP_PLUGINS) \
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if f not in [".gitignore", "local"] ]
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if f not in [".gitignore", "local", "README.rst"] ]
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return sorted(l_result)
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@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
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unset CC
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unset CCXX
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TREXIO_VERSION=2.3.2
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TREXIO_VERSION=2.4.2
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# Force GCC instead of ICC for dependencies
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export CC=gcc
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@ -219,7 +219,7 @@ EOF
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
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make -j 8 && make -j 8 check && make -j 8 install
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(make -j 8 || make) && make check && make -j 8 install
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
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mv ninja "\${QP_ROOT}"/bin/
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EOF
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@ -233,7 +233,7 @@ EOF
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} CFLAGS="-g"
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make -j 8 && make -j 8 check && make -j 8 install
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(make -j 8 || make) && make check && make -j 8 install
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EOF
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elif [[ ${PACKAGE} = qmckl ]] ; then
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@ -245,7 +245,7 @@ EOF
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tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
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cd qmckl-${VERSION}
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
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make && make -j 4 check && make install
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(make -j 8 || make) && make check && make install
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EOF
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elif [[ ${PACKAGE} = qmckl-intel ]] ; then
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@ -257,7 +257,7 @@ EOF
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tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
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cd qmckl-${VERSION}
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
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make && make -j 4 check && make install
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(make -j 8 || make) && make check && make install
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EOF
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|
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@ -1 +1 @@
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac
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|
@ -802,8 +802,12 @@ if __name__ == "__main__":
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pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
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|
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if arguments["update"]:
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try:
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with open(pickle_path, 'rb') as handle:
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arguments = pickle.load(handle)
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except FileNotFoundError:
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print("\n-----\nError: Please run 'configure -c config/<config_file>'\n-----\n")
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raise
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|
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elif arguments["create"]:
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|
|
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|
|
@ -138,6 +138,8 @@ END_PROVIDER
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deallocate(S)
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endif
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FREE ao_overlap
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|
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END_PROVIDER
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|
||||
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]
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|
|
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|
@ -110,6 +110,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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double precision :: eocc
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double precision :: norm
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integer :: isample
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PROVIDE nthreads_pt2
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! Prepare table of triplets (a,b,c)
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|
@ -124,7 +125,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do b = a+1, nV
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do c = b+1, nV
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Nabc = Nabc + 1_8
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Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
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Pabc(Nabc) = f_v(a) + f_v(b) + f_v(c)
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,2)
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@ -134,13 +135,13 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(a,2)
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Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
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Pabc(Nabc) = 2.d0*f_v(a) + f_v(b)
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|
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Nabc = Nabc + 1_8
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abc(1,Nabc) = int(b,2)
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abc(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,2)
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Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
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Pabc(Nabc) = f_v(a) + 2.d0*f_v(b)
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enddo
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enddo
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@ -149,6 +150,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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enddo
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! Sort triplets in decreasing Pabc
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Pabc(:) = -1.d0/max(0.2d0,Pabc(:))
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call dsort_big(Pabc, iorder, Nabc)
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! Normalize
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||||
|
|
@ -163,7 +165,6 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
|
||||
call i8set_order_big(abc, iorder, Nabc)
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||||
|
||||
|
||||
! Cumulative distribution for sampling
|
||||
waccu(Nabc) = 0.d0
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do i8=Nabc-1,1,-1
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|
|
@ -181,8 +182,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
integer :: nbuckets
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||||
nbuckets = 100
|
||||
|
||||
double precision, allocatable :: ED(:)
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||||
double precision, allocatable :: wsum(:)
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||||
allocate(wsum(nbuckets))
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||||
|
||||
converged = .False.
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||||
Ncomputed = 0_8
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||||
|
|
@ -197,7 +198,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
iright = Nabc
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integer*8, allocatable :: bounds(:,:)
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||||
|
||||
allocate (bounds(2,nbuckets))
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allocate(wsum(nbuckets), ED(nbuckets), bounds(2,nbuckets))
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ED(:) = 0.d0
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do isample=1,nbuckets
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eta = 1.d0/dble(nbuckets) * dble(isample)
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ieta = binary_search(waccu,eta,Nabc)
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|
|
@ -215,11 +217,12 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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print '(A)', ' ======================= ============== =========='
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|
||||
|
||||
call set_multiple_levels_omp(.False.)
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||||
call wall_time(t00)
|
||||
imin = 1_8
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||||
!$OMP PARALLEL &
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!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
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||||
!$OMP DEFAULT(SHARED)
|
||||
!$OMP DEFAULT(SHARED) NUM_THREADS(nthreads_pt2)
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||||
|
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do kiter=1,Nabc
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|
|
@ -233,7 +236,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
enddo
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||||
|
||||
! Deterministic part
|
||||
if (imin < Nabc) then
|
||||
if (imin <= Nabc) then
|
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ieta=imin
|
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sampled(ieta) = 0_8
|
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a = abc(1,ieta)
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||||
|
|
@ -254,7 +257,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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! Stochastic part
|
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call random_number(eta)
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do isample=1,nbuckets
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if (imin >= bounds(2,isample)) then
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if (imin > bounds(2,isample)) then
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cycle
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endif
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ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
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|
|
@ -280,7 +283,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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enddo
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|
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call wall_time(t01)
|
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if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
|
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if ((t01-t00 > 1.0d0).or.(imin > Nabc)) then
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||||
|
||||
!$OMP TASKWAIT
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call wall_time(t01)
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|
|
@ -300,8 +303,11 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
|
||||
|
||||
do isample=1,nbuckets
|
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if (imin >= bounds(2,isample)) then
|
||||
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
|
||||
if (imin > bounds(2,isample)) then
|
||||
if (ED(isample) == 0.d0) then
|
||||
ED(isample) = sum(memo(bounds(1,isample):bounds(2,isample)))
|
||||
endif
|
||||
energy_det = energy_det + ED(isample)
|
||||
scale = scale - wsum(isample)
|
||||
else
|
||||
exit
|
||||
|
|
@ -310,12 +316,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
|||
|
||||
isample = min(isample,nbuckets)
|
||||
do ieta=bounds(1,isample), Nabc
|
||||
w = dble(max(sampled(ieta),0_8))
|
||||
tmp = w * memo(ieta) * Pabc(ieta)
|
||||
ET = ET + tmp
|
||||
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
|
||||
norm = norm + w
|
||||
if (sampled(ieta) < 0_8) cycle
|
||||
w = dble(sampled(ieta))
|
||||
tmp = w * memo(ieta) * Pabc(ieta)
|
||||
ET = ET + tmp
|
||||
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
|
||||
norm = norm + w
|
||||
enddo
|
||||
|
||||
norm = norm/scale
|
||||
if (norm > 0.d0) then
|
||||
energy_stoch = ET / norm
|
||||
|
|
@ -327,7 +335,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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|||
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
|
||||
endif
|
||||
!$OMP END MASTER
|
||||
if (imin >= Nabc) exit
|
||||
if (imin > Nabc) exit
|
||||
enddo
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
|
|
|||
|
|
@ -139,7 +139,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
|
||||
real, allocatable :: y_s(:,:)
|
||||
double precision, allocatable :: s_(:,:), s_tmp(:,:)
|
||||
double precision, allocatable :: s_(:,:), s_tmp(:,:), prev_y(:,:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
|
|
@ -288,6 +288,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
! h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
prev_y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
|
|
@ -301,6 +302,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
s_ = 0.d0
|
||||
s_tmp = 0.d0
|
||||
|
||||
prev_y = 0.d0
|
||||
do i = 1, N_st_diag*itermax
|
||||
prev_y(i,i) = 1d0
|
||||
enddo
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
|
|
@ -479,6 +484,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
if (info > 0) then
|
||||
! Numerical errors propagate. We need to reduce the number of iterations
|
||||
itermax = iter-1
|
||||
|
||||
! eigenvectors of the previous iteration
|
||||
y = prev_y
|
||||
shift2 = shift2 - N_st_diag
|
||||
exit
|
||||
endif
|
||||
|
||||
|
|
@ -553,7 +562,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
do l = 1, N_st
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
overlp(k+j-1,l) += U(i,l) * U(i,shift2+k)
|
||||
overlp(k+j-1,l) += u_in(i,l) * U(i,shift2+k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -576,7 +585,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
enddo
|
||||
|
||||
! Maximum overlap
|
||||
if (dabs(overlp(k,l)) > omax .and. .not. used .and. state_ok(k)) then
|
||||
if ((dabs(overlp(k,l)) > omax) .and. (.not. used) .and. state_ok(k)) then
|
||||
omax = dabs(overlp(k,l))
|
||||
idx = k
|
||||
endif
|
||||
|
|
@ -615,6 +624,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
endif
|
||||
enddo
|
||||
|
||||
! Swapped eigenvectors
|
||||
prev_y = y
|
||||
|
||||
! if (state_following) then
|
||||
!
|
||||
! overlap = -1.d0
|
||||
|
|
@ -677,7 +689,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
do i=1,sze
|
||||
U(i,shift2+k) = &
|
||||
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
/max(dabs(H_jj(i) - lambda (k)),1.d-2) * dsign(1d0,H_jj(i) - lambda (k))
|
||||
enddo
|
||||
|
||||
if (k <= N_st) then
|
||||
|
|
@ -792,7 +804,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
residual_norm, &
|
||||
U, overlap, &
|
||||
h, y_s, S_d, &
|
||||
y, s_, s_tmp, &
|
||||
y, s_, s_tmp, prev_y, &
|
||||
lambda &
|
||||
)
|
||||
FREE nthreads_davidson
|
||||
|
|
|
|||
|
|
@ -228,7 +228,11 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
|
|||
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
|
||||
|
||||
do i=1,m
|
||||
eig(i) = D(i)
|
||||
if (eig(i) > 1.d-20) then
|
||||
eig(i) = D(i)
|
||||
else
|
||||
eig(i) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(A,mo_coef_new,U,Vt,D)
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||||
|
|
|
|||
|
|
@ -0,0 +1,15 @@
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|||
use bitmasks
|
||||
BEGIN_SHELL [ /usr/bin/env python3 ]
|
||||
from generate_h_apply import *
|
||||
from perturbation import perturbations
|
||||
|
||||
s = H_apply("mp2")
|
||||
s.set_perturbation("Moller_plesset")
|
||||
#s.set_perturbation("epstein_nesbet")
|
||||
print(s)
|
||||
|
||||
s = H_apply("mp2_selection")
|
||||
s.set_selection_pt2("Moller_Plesset")
|
||||
print(s)
|
||||
END_SHELL
|
||||
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
generators_full
|
||||
selectors_full
|
||||
determinants
|
||||
davidson
|
||||
davidson_undressed
|
||||
perturbation
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
===
|
||||
mp2
|
||||
===
|
||||
|
||||
|
|
@ -0,0 +1,21 @@
|
|||
program mp2
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
double precision, allocatable :: pt2(:), norm_pert(:)
|
||||
double precision :: H_pert_diag, E_old
|
||||
integer :: N_st, iter
|
||||
PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
|
||||
N_st = N_states
|
||||
allocate (pt2(N_st), norm_pert(N_st))
|
||||
E_old = HF_energy
|
||||
call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'MP2 = ', pt2
|
||||
print *, 'E = ', E_old
|
||||
print *, 'E+MP2 = ', E_old+pt2
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
|
|
@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
|
|||
do j = 1, n_core_orb
|
||||
jorb = list_core(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -13,9 +13,9 @@ END_DOC
|
|||
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
|
||||
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
integer :: i,j,m
|
||||
logical, external :: qp_stop
|
||||
double precision, allocatable :: mo_coef_save(:,:)
|
||||
double precision, allocatable :: mo_coef_save(:,:), S(:,:)
|
||||
|
||||
PROVIDE ao_md5 mo_occ level_shift
|
||||
|
||||
|
|
@ -208,9 +208,29 @@ END_DOC
|
|||
size(Fock_matrix_mo,2),mo_label,1,.true.)
|
||||
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
|
||||
call orthonormalize_mos
|
||||
call save_mos
|
||||
endif
|
||||
|
||||
|
||||
! Identify degenerate MOs and force them on the axes
|
||||
allocate(S(ao_num,ao_num))
|
||||
i=1
|
||||
do while (i<mo_num)
|
||||
j=i
|
||||
m=1
|
||||
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
|
||||
j += 1
|
||||
m += 1
|
||||
enddo
|
||||
if (m>1) then
|
||||
call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1))
|
||||
call pivoted_cholesky( S, m, -1.d0, ao_num, mo_coef(1,i))
|
||||
endif
|
||||
i = j+1
|
||||
enddo
|
||||
|
||||
|
||||
call save_mos
|
||||
|
||||
call write_double(6, Energy_SCF, 'SCF energy')
|
||||
|
||||
call write_time(6)
|
||||
|
|
|
|||
|
|
@ -59,7 +59,59 @@ subroutine export_trexio(update,full_path)
|
|||
enddo
|
||||
call ezfio_set_trexio_trexio_file(trexio_filename)
|
||||
|
||||
|
||||
|
||||
|
||||
! ------------------------------------------------------------------------------
|
||||
|
||||
! Metadata
|
||||
! --------
|
||||
|
||||
integer :: code_num, author_num
|
||||
character*(64) :: code(100), author(100), user
|
||||
character*(64), parameter :: qp2_code = "QuantumPackage"
|
||||
|
||||
call getenv("USER",user)
|
||||
do k=1,N_states
|
||||
rc = trexio_read_metadata_code_num(f(k), code_num)
|
||||
if (rc == TREXIO_ATTR_MISSING) then
|
||||
i = 1
|
||||
code(:) = ""
|
||||
else
|
||||
rc = trexio_read_metadata_code(f(k), code, 64)
|
||||
do i=1, code_num
|
||||
if (trim(code(i)) == trim(qp2_code)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
if (i == code_num+1) then
|
||||
code(i) = qp2_code
|
||||
rc = trexio_write_metadata_code_num(f(k), i)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_metadata_code(f(k), code, 64)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
endif
|
||||
|
||||
rc = trexio_read_metadata_author_num(f(k), author_num)
|
||||
if (rc == TREXIO_ATTR_MISSING) then
|
||||
i = 1
|
||||
author(:) = ""
|
||||
else
|
||||
rc = trexio_read_metadata_author(f(k), author, 64)
|
||||
do i=1, author_num
|
||||
if (trim(author(i)) == trim(user)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
if (i == author_num+1) then
|
||||
author(i) = user
|
||||
rc = trexio_write_metadata_author_num(f(k), i)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
rc = trexio_write_metadata_author(f(k), author, 64)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! ------------------------------------------------------------------------------
|
||||
|
||||
|
|
|
|||
|
|
@ -107,7 +107,7 @@ subroutine check_mem(rss_in,routine)
|
|||
double precision, intent(in) :: rss_in
|
||||
character*(*) :: routine
|
||||
double precision :: mem
|
||||
call total_memory(mem)
|
||||
call resident_memory(mem)
|
||||
mem += rss_in
|
||||
if (mem > qp_max_mem) then
|
||||
call print_memory_usage()
|
||||
|
|
|
|||
Loading…
Reference in New Issue