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3 changed files with 35 additions and 17 deletions
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10
devel/cassdtq/generators.irp.f
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@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(6,N_det_generators,'Number of generators') call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ] &BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! For Single reference wave functions, the generator is the ! For Single reference wave functions, the generator is the

2
devel/trexio/import_trexio_integrals.irp.f
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@ -35,7 +35,7 @@ subroutine run
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then if (trexio_has_nucleus_repulsion(f)) then
rc = trexio_read_nucleus_repulsion(f, s) rc = trexio_read_nucleus_repulsion(f, s)
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
print *, irp_here print *, irp_here

40
devel/trexio/trexio_f.f90
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@ -166,7 +166,7 @@ character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0"
integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MAJOR = 2
integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_MINOR = 2
integer :: TREXIO_VERSION_PATCH = 0 integer :: TREXIO_VERSION_PATCH = 0
character(len = 64) :: TREXIO_GIT_HASH = "6edb5a39d7cd093df621dcd10b9a90b0c70b8170" character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6"
interface interface
integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C)
@ -2913,6 +2913,15 @@ interface
end function trexio_write_mo_num_32 end function trexio_write_mo_num_32
end interface end interface
interface
integer(trexio_exit_code) function trexio_write_determinant_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int32_t), intent(in), value :: num
end function trexio_write_determinant_num_32
end interface
interface interface
integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -3057,6 +3066,15 @@ interface
end function trexio_write_mo_num_64 end function trexio_write_mo_num_64
end interface end interface
interface
integer(trexio_exit_code) function trexio_write_determinant_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: num
end function trexio_write_determinant_num_64
end interface
interface interface
integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -3201,6 +3219,15 @@ interface
end function trexio_write_mo_num end function trexio_write_mo_num
end interface end interface
interface
integer(trexio_exit_code) function trexio_write_determinant_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int32_t), intent(in), value :: num
end function trexio_write_determinant_num
end interface
interface interface
integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -4600,15 +4627,6 @@ interface
integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: trex_file
end function trexio_has_determinant_coefficient end function trexio_has_determinant_coefficient
end interface end interface
interface
integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int32_t), intent(out) :: num
end function trexio_get_int64_num
end interface
interface interface
integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, &
offset_file, buffer_size, list) bind(C) offset_file, buffer_size, list) bind(C)
@ -4816,7 +4834,7 @@ subroutine trexio_assert(trexio_rc, check_rc, success_message)
else else
call trexio_string_of_error(trexio_rc, str) call trexio_string_of_error(trexio_rc, str)
print *, trim(str) print *, trim(str)
stop 1 error stop 1
endif endif
end subroutine trexio_assert end subroutine trexio_assert