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

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eginer 2024-04-25 19:50:20 +02:00
commit 22e3e63866
19 changed files with 188 additions and 40 deletions
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2
Makefile
View File

@ -2,4 +2,4 @@ default: build.ninja
bash -c "source quantum_package.rc ; ninja"
build.ninja:
@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

4
bin/qp_convert_output_to_ezfio
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@ -227,8 +227,8 @@ def write_ezfio(res, filename):
shell_index += [nshell_tot] * len(b.prim)
shell_num = len(ang_mom)
assert(shell_index[0] = 1)
assert(shell_index[-1] = shell_num)
assert(shell_index[0] == 1)
assert(shell_index[-1] == shell_num)
# ~#~#~#~#~ #
# W r i t e #

2
bin/qp_plugins
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@ -97,7 +97,7 @@ end
def get_repositories():
l_result = [f for f in os.listdir(QP_PLUGINS) \
if f not in [".gitignore", "local"] ]
if f not in [".gitignore", "local", "README.rst"] ]
return sorted(l_result)

10
configure vendored
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@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
TREXIO_VERSION=2.3.2
TREXIO_VERSION=2.4.2
# Force GCC instead of ICC for dependencies
export CC=gcc
@ -219,7 +219,7 @@ EOF
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
make -j 8 && make -j 8 check && make -j 8 install
(make -j 8 || make) && make check && make -j 8 install
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/
EOF
@ -233,7 +233,7 @@ EOF
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
make -j 8 && make -j 8 check && make -j 8 install
(make -j 8 || make) && make check && make -j 8 install
EOF
elif [[ ${PACKAGE} = qmckl ]] ; then
@ -245,7 +245,7 @@ EOF
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
make && make -j 4 check && make install
(make -j 8 || make) && make check && make install
EOF
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
@ -257,7 +257,7 @@ EOF
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
make && make -j 4 check && make install
(make -j 8 || make) && make check && make install
EOF

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac

4
scripts/compilation/qp_create_ninja
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@ -802,8 +802,12 @@ if __name__ == "__main__":
pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
if arguments["update"]:
try:
with open(pickle_path, 'rb') as handle:
arguments = pickle.load(handle)
except FileNotFoundError:
print("\n-----\nError: Please run 'configure -c config/<config_file>'\n-----\n")
raise
elif arguments["create"]:

2
src/ao_one_e_ints/ao_ortho_canonical.irp.f
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@ -138,6 +138,8 @@ END_PROVIDER
deallocate(S)
endif
FREE ao_overlap
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]

36
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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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
double precision :: eocc
double precision :: norm
integer :: isample
PROVIDE nthreads_pt2
! Prepare table of triplets (a,b,c)
@ -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
do b = a+1, nV
do c = b+1, nV
Nabc = Nabc + 1_8
Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
Pabc(Nabc) = f_v(a) + f_v(b) + f_v(c)
abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(c,2)
@ -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
abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(a,2)
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
Pabc(Nabc) = 2.d0*f_v(a) + f_v(b)
Nabc = Nabc + 1_8
abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,2)
abc(3,Nabc) = int(b,2)
Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
Pabc(Nabc) = f_v(a) + 2.d0*f_v(b)
enddo
enddo
@ -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
enddo
! Sort triplets in decreasing Pabc
Pabc(:) = -1.d0/max(0.2d0,Pabc(:))
call dsort_big(Pabc, iorder, Nabc)
! Normalize
@ -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
call i8set_order_big(abc, iorder, Nabc)
! Cumulative distribution for sampling
waccu(Nabc) = 0.d0
do i8=Nabc-1,1,-1
@ -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
integer :: nbuckets
nbuckets = 100
double precision, allocatable :: ED(:)
double precision, allocatable :: wsum(:)
allocate(wsum(nbuckets))
converged = .False.
Ncomputed = 0_8
@ -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
iright = Nabc
integer*8, allocatable :: bounds(:,:)
allocate (bounds(2,nbuckets))
allocate(wsum(nbuckets), ED(nbuckets), bounds(2,nbuckets))
ED(:) = 0.d0
do isample=1,nbuckets
eta = 1.d0/dble(nbuckets) * dble(isample)
ieta = binary_search(waccu,eta,Nabc)
@ -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
print '(A)', ' ======================= ============== =========='
call set_multiple_levels_omp(.False.)
call wall_time(t00)
imin = 1_8
!$OMP PARALLEL &
!$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) &
!$OMP DEFAULT(SHARED)
!$OMP DEFAULT(SHARED) NUM_THREADS(nthreads_pt2)
do kiter=1,Nabc
@ -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
enddo
! Deterministic part
if (imin < Nabc) then
if (imin <= Nabc) then
ieta=imin
sampled(ieta) = 0_8
a = abc(1,ieta)
@ -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
! Stochastic part
call random_number(eta)
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
if (imin > bounds(2,isample)) then
cycle
endif
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
@ -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
enddo
call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
if ((t01-t00 > 1.0d0).or.(imin > Nabc)) then
!$OMP TASKWAIT
call wall_time(t01)
@ -300,8 +303,11 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
do isample=1,nbuckets
if (imin >= bounds(2,isample)) then
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
if (imin > bounds(2,isample)) then
if (ED(isample) == 0.d0) then
ED(isample) = sum(memo(bounds(1,isample):bounds(2,isample)))
endif
energy_det = energy_det + ED(isample)
scale = scale - wsum(isample)
else
exit
@ -310,12 +316,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
isample = min(isample,nbuckets)
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
if (sampled(ieta) < 0_8) cycle
w = dble(sampled(ieta))
tmp = w * memo(ieta) * Pabc(ieta)
ET = ET + tmp
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
norm = norm + w
enddo
norm = norm/scale
if (norm > 0.d0) then
energy_stoch = ET / norm
@ -327,7 +335,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif
!$OMP END MASTER
if (imin >= Nabc) exit
if (imin > Nabc) exit
enddo
!$OMP END PARALLEL

22
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -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

0
src/cipsi_utils/environment.irp.f → src/ezfio_files/environment.irp.f
View File

4
src/mo_basis/utils.irp.f
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@ -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
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)

15
src/mp2/H_apply.irp.f Normal file
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@ -0,0 +1,15 @@
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

6
src/mp2/NEED Normal file
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@ -0,0 +1,6 @@
generators_full
selectors_full
determinants
davidson
davidson_undressed
perturbation

4
src/mp2/README.rst Normal file
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@ -0,0 +1,4 @@
===
mp2
===

21
src/mp2/mp2.irp.f Normal file
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@ -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

26
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -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)

52
src/trexio/export_trexio_routines.irp.f
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@ -61,6 +61,58 @@ subroutine export_trexio(update,full_path)
! ------------------------------------------------------------------------------
! 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
! ------------------------------------------------------------------------------
! Electrons

2
src/utils/memory.irp.f
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@ -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()