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Introduced TREXIO in QP

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This commit is contained in:
Anthony Scemama 2023-05-12 16:04:45 +02:00
parent 4959882293
commit a2627e7925
4 changed files with 123 additions and 105 deletions
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2
configure vendored
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@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
unset CC unset CC
unset CCXX unset CCXX
TREXIO_VERSION=2.3.1 TREXIO_VERSION=2.3.2
# Force GCC instead of ICC for dependencies # Force GCC instead of ICC for dependencies
export CC=gcc export CC=gcc

2
scripts/compilation/qp_create_ninja
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@ -38,7 +38,7 @@ def comp_path(path):
from qp_path import QP_ROOT, QP_SRC, QP_EZFIO from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
LIB = " -lz" LIB = " -lz -ltrexio"
EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a") EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl" ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " " + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja") ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")

223
src/trexio/export_trexio_routines.irp.f
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@ -5,24 +5,35 @@ subroutine export_trexio
! Exports the wave function in TREXIO format ! Exports the wave function in TREXIO format
END_DOC END_DOC
integer(trexio_t) :: f ! TREXIO file handle integer(trexio_t) :: f(N_states) ! TREXIO file handle
integer(trexio_exit_code) :: rc integer(trexio_exit_code) :: rc
integer :: k
double precision, allocatable :: factor(:) double precision, allocatable :: factor(:)
character*(256) :: filenames(N_states)
print *, 'TREXIO file : '//trim(trexio_filename) filenames(1) = trexio_filename
do k=2,N_states
write(filenames(k),'(A,I3.3)') trim(trexio_filename)//'.', k-1
enddo
do k=1,N_states
print *, 'TREXIO file : ', trim(filenames(k))
call system('test -f '//trim(filenames(k))//' && mv '//trim(filenames(k))//' '//trim(filenames(k))//'.bak')
enddo
print *, '' print *, ''
call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak') do k=1,N_states
if (backend == 0) then if (backend == 0) then
f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc) f(k) = trexio_open(filenames(k), 'u', TREXIO_HDF5, rc)
else if (backend == 1) then else if (backend == 1) then
f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc) f(k) = trexio_open(filenames(k), 'u', TREXIO_TEXT, rc)
endif endif
if (f == 0_8) then if (f(k) == 0_8) then
print *, 'Unable to open TREXIO file for writing' print *, 'Unable to open TREXIO file for writing'
print *, 'rc = ', rc print *, 'rc = ', rc
stop -1 stop -1
endif endif
enddo
call ezfio_set_trexio_trexio_file(trexio_filename) call ezfio_set_trexio_trexio_file(trexio_filename)
! ------------------------------------------------------------------------------ ! ------------------------------------------------------------------------------
@ -32,10 +43,10 @@ subroutine export_trexio
print *, 'Electrons' print *, 'Electrons'
rc = trexio_write_electron_up_num(f, elec_alpha_num) rc = trexio_write_electron_up_num(f(1), elec_alpha_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_electron_dn_num(f, elec_beta_num) rc = trexio_write_electron_dn_num(f(1), elec_beta_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
@ -44,19 +55,19 @@ subroutine export_trexio
print *, 'Nuclei' print *, 'Nuclei'
rc = trexio_write_nucleus_num(f, nucl_num) rc = trexio_write_nucleus_num(f(1), nucl_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_charge(f, nucl_charge) rc = trexio_write_nucleus_charge(f(1), nucl_charge)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_coord(f, nucl_coord_transp) rc = trexio_write_nucleus_coord(f(1), nucl_coord_transp)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_label(f, nucl_label, 32) rc = trexio_write_nucleus_label(f(1), nucl_label, 32)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion) rc = trexio_write_nucleus_repulsion(f(1), nuclear_repulsion)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
@ -133,28 +144,28 @@ subroutine export_trexio
lmax(:) = lmax(:)+1 lmax(:) = lmax(:)+1
rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax) rc = trexio_write_ecp_max_ang_mom_plus_1(f(1), lmax)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove)) rc = trexio_write_ecp_z_core(f(1), int(nucl_charge_remove))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_num(f, num) rc = trexio_write_ecp_num(f(1), num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_ang_mom(f, ang_mom) rc = trexio_write_ecp_ang_mom(f(1), ang_mom)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_nucleus_index(f, nucleus_index) rc = trexio_write_ecp_nucleus_index(f(1), nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_exponent(f, exponent) rc = trexio_write_ecp_exponent(f(1), exponent)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_coefficient(f, coefficient) rc = trexio_write_ecp_coefficient(f(1), coefficient)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ecp_power(f, power) rc = trexio_write_ecp_power(f(1), power)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
@ -166,19 +177,19 @@ subroutine export_trexio
print *, 'Basis' print *, 'Basis'
rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) rc = trexio_write_basis_type(f(1), 'Gaussian', len('Gaussian'))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_prim_num(f, prim_num) rc = trexio_write_basis_prim_num(f(1), prim_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_num(f, shell_num) rc = trexio_write_basis_shell_num(f(1), shell_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) rc = trexio_write_basis_nucleus_index(f(1), basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) rc = trexio_write_basis_shell_ang_mom(f(1), shell_ang_mom)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(shell_num)) allocate(factor(shell_num))
@ -187,18 +198,18 @@ subroutine export_trexio
else else
factor(1:shell_num) = 1.d0 factor(1:shell_num) = 1.d0
endif endif
rc = trexio_write_basis_shell_factor(f, factor) rc = trexio_write_basis_shell_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor) deallocate(factor)
rc = trexio_write_basis_shell_index(f, shell_index) rc = trexio_write_basis_shell_index(f(1), shell_index)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_exponent(f, prim_expo) rc = trexio_write_basis_exponent(f(1), prim_expo)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_basis_coefficient(f, prim_coef) rc = trexio_write_basis_coefficient(f(1), prim_coef)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
allocate(factor(prim_num)) allocate(factor(prim_num))
@ -207,7 +218,7 @@ subroutine export_trexio
else else
factor(1:prim_num) = 1.d0 factor(1:prim_num) = 1.d0
endif endif
rc = trexio_write_basis_prim_factor(f, factor) rc = trexio_write_basis_prim_factor(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor) deallocate(factor)
@ -217,16 +228,16 @@ subroutine export_trexio
print *, 'AOs' print *, 'AOs'
rc = trexio_write_ao_num(f, ao_num) rc = trexio_write_ao_num(f(1), ao_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_cartesian(f, 1) rc = trexio_write_ao_cartesian(f(1), 1)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_shell(f, ao_shell) rc = trexio_write_ao_shell(f(1), ao_shell)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
integer :: i, pow0(3), powA(3), j, k, l, nz integer :: i, pow0(3), powA(3), j, l, nz
double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
nz=100 nz=100
@ -243,7 +254,7 @@ subroutine export_trexio
else else
factor(:) = 1.d0 factor(:) = 1.d0
endif endif
rc = trexio_write_ao_normalization(f, factor) rc = trexio_write_ao_normalization(f(1), factor)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
deallocate(factor) deallocate(factor)
@ -253,21 +264,21 @@ subroutine export_trexio
if (export_ao_one_e_ints) then if (export_ao_one_e_ints) then
print *, 'AO one-e integrals' print *, 'AO one-e integrals'
rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) rc = trexio_write_ao_1e_int_overlap(f(1),ao_overlap)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) rc = trexio_write_ao_1e_int_kinetic(f(1),ao_kinetic_integrals)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) rc = trexio_write_ao_1e_int_potential_n_e(f(1),ao_integrals_n_e)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) rc = trexio_write_ao_1e_int_ecp(f(1), ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) rc = trexio_write_ao_1e_int_core_hamiltonian(f(1),ao_one_e_integrals)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
@ -303,7 +314,7 @@ subroutine export_trexio
eri_index(3,icount) = k eri_index(3,icount) = k
eri_index(4,icount) = l eri_index(4,icount) = l
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_ao_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -314,7 +325,7 @@ subroutine export_trexio
end do end do
if (icount >= 0_8) then if (icount >= 0_8) then
rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_ao_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -328,7 +339,7 @@ subroutine export_trexio
if (export_ao_two_e_ints_cholesky) then if (export_ao_two_e_ints_cholesky) then
print *, 'AO two-e integrals Cholesky' print *, 'AO two-e integrals Cholesky'
rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num) rc = trexio_write_ao_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
icount = 0_8 icount = 0_8
@ -344,7 +355,7 @@ subroutine export_trexio
chol_index(2,icount) = j chol_index(2,icount) = j
chol_index(3,icount) = k chol_index(3,icount) = k
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer) rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -354,7 +365,7 @@ subroutine export_trexio
end do end do
if (icount > 0_8) then if (icount > 0_8) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer) rc = trexio_write_ao_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -366,22 +377,24 @@ subroutine export_trexio
print *, 'MOs' print *, 'MOs'
rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label))) rc = trexio_write_mo_type(f(1), mo_label, len(trim(mo_label)))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_num(f, mo_num) do k=1,N_states
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_num(f(k), mo_num)
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
rc = trexio_write_mo_coefficient(f, mo_coef) rc = trexio_write_mo_coefficient(f(1), mo_coef)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
if ( (trim(mo_label) == 'Canonical').and. & if ( (trim(mo_label) == 'Canonical').and. &
(export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then (export_mo_two_e_ints_cholesky.or.export_mo_two_e_ints) ) then
rc = trexio_write_mo_energy(f, fock_matrix_diag_mo) rc = trexio_write_mo_energy(f(1), fock_matrix_diag_mo)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
rc = trexio_write_mo_class(f, mo_class, len(mo_class(1))) rc = trexio_write_mo_class(f(1), mo_class, len(mo_class(1)))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
! One-e MO integrals ! One-e MO integrals
@ -390,18 +403,18 @@ subroutine export_trexio
if (export_mo_one_e_ints) then if (export_mo_one_e_ints) then
print *, 'MO one-e integrals' print *, 'MO one-e integrals'
rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) rc = trexio_write_mo_1e_int_kinetic(f(1),mo_kinetic_integrals)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) rc = trexio_write_mo_1e_int_potential_n_e(f(1),mo_integrals_n_e)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
if (do_pseudo) then if (do_pseudo) then
rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) rc = trexio_write_mo_1e_int_ecp(f(1),mo_pseudo_integrals_local)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
endif endif
rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) rc = trexio_write_mo_1e_int_core_hamiltonian(f(1),mo_one_e_integrals)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
@ -432,7 +445,7 @@ subroutine export_trexio
eri_index(3,icount) = k eri_index(3,icount) = k
eri_index(4,icount) = l eri_index(4,icount) = l
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_mo_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -443,7 +456,7 @@ subroutine export_trexio
end do end do
if (icount > 0_8) then if (icount > 0_8) then
rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_mo_2e_int_eri(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -454,7 +467,7 @@ subroutine export_trexio
if (export_mo_two_e_ints_cholesky) then if (export_mo_two_e_ints_cholesky) then
print *, 'MO two-e integrals Cholesky' print *, 'MO two-e integrals Cholesky'
rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num) rc = trexio_write_mo_2e_int_eri_cholesky_num(f(1), cholesky_ao_num)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
icount = 0_8 icount = 0_8
@ -470,7 +483,7 @@ subroutine export_trexio
chol_index(2,icount) = j chol_index(2,icount) = j
chol_index(3,icount) = k chol_index(3,icount) = k
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer) rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -480,7 +493,7 @@ subroutine export_trexio
end do end do
if (icount > 0_8) then if (icount > 0_8) then
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer) rc = trexio_write_mo_2e_int_eri_cholesky(f(1), offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -489,14 +502,16 @@ subroutine export_trexio
! One-e RDM ! One-e RDM
! --------- ! ---------
rc = trexio_write_rdm_1e(f,one_e_dm_mo) do k=1,N_states
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_rdm_1e(f(k),one_e_dm_mo_alpha(:,:,k) + one_e_dm_mo_beta(:,:,k))
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average) rc = trexio_write_rdm_1e_up(f(k),one_e_dm_mo_alpha(:,:,k))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average) rc = trexio_write_rdm_1e_dn(f(k),one_e_dm_mo_beta(:,:,k))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
enddo
! Two-e RDM ! Two-e RDM
@ -521,7 +536,7 @@ subroutine export_trexio
eri_index(3,icount) = k eri_index(3,icount) = k
eri_index(4,icount) = l eri_index(4,icount) = l
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -532,7 +547,7 @@ subroutine export_trexio
end do end do
if (icount >= 0_8) then if (icount >= 0_8) then
rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_rdm_2e(f(1), offset, icount, eri_index, eri_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -547,56 +562,60 @@ subroutine export_trexio
double precision, allocatable :: coef_buffer(:,:) double precision, allocatable :: coef_buffer(:,:)
integer :: nint integer :: nint
! rc = trexio_read_determinant_int64_num(f, nint) rc = trexio_get_int64_num(f(1), nint)
! call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
nint = N_int ! nint = N_int
if (nint /= N_int) then if (nint /= N_int) then
stop 'Problem with N_int' stop 'Problem with N_int'
endif endif
allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) ) allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
icount = 0_8 do k=1, N_states
offset = 0_8 icount = 0_8
rc = trexio_write_state_num(f, n_states) offset = 0_8
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_state_num(f(k), n_states)
call trexio_assert(rc, TREXIO_SUCCESS)
! Will need to be updated with TREXIO 2.4
! rc = trexio_write_state_id(f(k), k-1)
rc = trexio_write_state_id(f(k), k)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_state_file_name(f(k), filenames, len(filenames(1)))
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
rc = trexio_set_state (f, 0)
call trexio_assert(rc, TREXIO_SUCCESS)
do k=1,n_det do k=1,n_det
icount += 1_8 icount += 1_8
det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k) det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states) coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
do i=1,N_states do i=1,N_states
rc = trexio_set_state (f, i-1) rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
end do end do
rc = trexio_set_state (f, 0)
offset += icount offset += icount
icount = 0_8 icount = 0_8
end if end if
end do end do
if (icount >= 0_8) then if (icount >= 0_8) then
call trexio_assert(rc, TREXIO_SUCCESS) do i=1,N_states
rc = trexio_write_determinant_list(f, offset, icount, det_buffer) rc = trexio_write_determinant_list(f(i), offset, icount, det_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
do i=1,N_states rc = trexio_write_determinant_coefficient(f(i), offset, icount, coef_buffer(1,i))
rc = trexio_set_state (f, i-1) call trexio_assert(rc, TREXIO_SUCCESS)
call trexio_assert(rc, TREXIO_SUCCESS) end do
rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
end do
rc = trexio_set_state (f, 0)
end if end if
deallocate ( det_buffer, coef_buffer ) deallocate ( det_buffer, coef_buffer )
rc = trexio_close(f) do k=1,N_states
call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_close(f(k))
call trexio_assert(rc, TREXIO_SUCCESS)
enddo
end end

1
src/two_body_rdm/two_e_dm_mo.irp.f
View File

@ -30,7 +30,6 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
enddo enddo
enddo enddo
two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:) two_e_dm_mo(:,:,:,:) = two_e_dm_mo(:,:,:,:)
! * 2.d0
END_PROVIDER END_PROVIDER