mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-09-01 00:33:49 +02:00
Compare commits
3 Commits
63f93db584
...
9e9caf4037
Author | SHA1 | Date | |
---|---|---|---|
9e9caf4037 | |||
50d842bfa7 | |||
bb3b69e62b |
@ -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,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
|
||||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
|
||||||
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
|
||||||
|
@ -35,7 +35,7 @@ subroutine run
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
if (trexio_has_nucleus_repulsion(f)) then
|
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) 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
|
||||||
|
@ -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 = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6"
|
character(len = 64) :: TREXIO_GIT_HASH = "6edb5a39d7cd093df621dcd10b9a90b0c70b8170"
|
||||||
|
|
||||||
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)
|
||||||
@ -2913,15 +2913,6 @@ 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
|
||||||
@ -3066,15 +3057,6 @@ 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
|
||||||
@ -3219,15 +3201,6 @@ 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
|
||||||
@ -4627,6 +4600,15 @@ 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)
|
||||||
@ -4834,7 +4816,7 @@ 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)
|
||||||
error stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end subroutine trexio_assert
|
end subroutine trexio_assert
|
||||||
|
Loading…
Reference in New Issue
Block a user