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Code Issues Releases Wiki Activity

Fixed reading MOs

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This commit is contained in:
Anthony Scemama 2018-05-07 23:26:33 +02:00
parent 93744c23c9
commit 8461e74ed0
4 changed files with 28 additions and 16 deletions
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6
plugins/Bk/EZFIO.cfg
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@ -15,3 +15,9 @@ doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 10 default: 10
[h0_type]
type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN

2
src/Utils/fortran_mmap.c
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@ -33,7 +33,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
result = lseek(fd, bytes, SEEK_SET); result = lseek(fd, bytes+1, SEEK_SET);
if (result == -1) { if (result == -1) {
close(fd); close(fd);
printf("%s:\n", filename); printf("%s:\n", filename);

22
src/Utils/map_functions.irp.f
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@ -74,6 +74,8 @@ subroutine map_load_from_disk(filename,map)
integer :: fd(3) integer :: fd(3)
integer*8 :: i,k,l integer*8 :: i,k,l
integer*4 :: j,n_elements integer*4 :: j,n_elements
integer(cache_key_kind), pointer :: key_p(:)
real(integral_kind), pointer :: value_p(:)
if (map % consolidated) then if (map % consolidated) then
stop 'map already consolidated' stop 'map already consolidated'
@ -96,21 +98,25 @@ subroutine map_load_from_disk(filename,map)
do i=0_8, map % map_size do i=0_8, map % map_size
deallocate(map % map(i) % value) deallocate(map % map(i) % value)
deallocate(map % map(i) % key) deallocate(map % map(i) % key)
map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1_8) :)
map % map(i) % key => map % consolidated_key ( map % consolidated_idx (i+1_8) :)
map % map(i) % sorted = .True.
n_elements = int( map % consolidated_idx (i+2_8) - k, 4)
k = map % consolidated_idx (i+2_8) k = map % consolidated_idx (i+2_8)
l = map % consolidated_idx (i+1_8)
n_elements = int(k - l, 4)
key_p => map % consolidated_key (l:l+n_elements)
value_p => map % consolidated_value ( l:l+n_elements )
print *, i, n_elements
map % map(i) % key => key_p
map % map(i) % value => value_p
map % map(i) % sorted = .True.
map % map(i) % map_size = n_elements map % map(i) % map_size = n_elements
map % map(i) % n_elements = n_elements map % map(i) % n_elements = n_elements
! Load memory from disk ! Load memory from disk
do j=1,n_elements do j=1,n_elements
x = x + map % map(i) % value(j) x = x + value_p(j)
l = iand(l,int(map % map(i) % key(j),8)) l = iand(l,int(key_p(j),8))
if (map % map(i) % value(j) > 1.e30) then if (value_p(j) > 1.e30) then
stop 'Error in integrals file' stop 'Error in integrals file'
endif endif
if (map % map(i) % key(j) < 0) then if (key_p(j) < 0) then
stop 'Error in integrals file' stop 'Error in integrals file'
endif endif
enddo enddo

14
src/ZMQ/utils.irp.f
View File

@ -148,12 +148,12 @@ function new_zmq_to_qp_run_socket()
stop 'Unable to create zmq req socket' stop 'Unable to create zmq req socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 30000, 4) rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 60000, 4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set send timeout in new_zmq_to_qp_run_socket' stop 'Unable to set send timeout in new_zmq_to_qp_run_socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 30000, 4) rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 60000, 4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket' stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket'
endif endif
@ -250,7 +250,7 @@ IRP_ENDIF
stop 'Unable to create zmq pull socket' stop 'Unable to create zmq pull socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_LINGER,30000,4) rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_LINGER,60000,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on pull socket' stop 'Unable to set ZMQ_LINGER on pull socket'
endif endif
@ -332,7 +332,7 @@ IRP_ENDIF
stop 'Unable to create zmq push socket' stop 'Unable to create zmq push socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_LINGER,30000,4) rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_LINGER,60000,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on push socket' stop 'Unable to set ZMQ_LINGER on push socket'
endif endif
@ -352,7 +352,7 @@ IRP_ENDIF
stop 'Unable to set ZMQ_IMMEDIATE on push socket' stop 'Unable to set ZMQ_IMMEDIATE on push socket'
endif endif
rc = f77_zmq_setsockopt(new_zmq_push_socket, ZMQ_SNDTIMEO, 30000, 4) rc = f77_zmq_setsockopt(new_zmq_push_socket, ZMQ_SNDTIMEO, 60000, 4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set send timout in new_zmq_push_socket' stop 'Unable to set send timout in new_zmq_push_socket'
endif endif
@ -488,7 +488,7 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
integer :: rc integer :: rc
character*(8), external :: zmq_port character*(8), external :: zmq_port
rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,30000,4) rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,60000,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on push socket' stop 'Unable to set ZMQ_LINGER on push socket'
endif endif
@ -1019,7 +1019,7 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
character*(8), external :: zmq_port character*(8), external :: zmq_port
integer :: rc integer :: rc
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,30000,4) rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,60000,4)
if (rc /= 0) then if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket' stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
endif endif