LCPQ/qmcchem
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This commit is contained in:
Anthony Scemama 2019-07-01 11:32:01 +02:00
parent cc0620ee32
commit 7088c263be
16 changed files with 42 additions and 54 deletions
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12
install/build.ninja
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@ -4,14 +4,11 @@
######
URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/v1.3.3/EZFIO-v1.3.3.tar.gz"
#URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.2.tar.gz"
URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
#URL_ZMQ ="https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz"
#URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
URL_ZMQ ="http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
# Rules
#######
@ -52,7 +49,6 @@ build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.t
target = irpf90
descr = IRPF90
#build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
target = zmq
descr = ZeroMQ

3
install/scripts/install_f77_zmq.sh
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@ -15,8 +15,7 @@ function _install()
cd -
rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
cp "${BUILD}"/libf77zmq.{a,so} ../lib/
cp "${BUILD}"/f77_zmq.h ../src/ZMQ/
# cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
return 0
}

13
install/scripts/install_zmq.sh
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@ -10,20 +10,11 @@ function _install()
set -e
set -u
cd "${BUILD}"
./autogen.sh
./configure --without-libsodium --prefix=${QMCCHEM_PATH} --disable-libunwind
rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
./configure --without-libsodium --enable-libunwind=no --prefix="${QMCCHEM_PATH}"
make -j 8
make install
cd -
rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
# cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
# cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
cp "${BUILD}"/include/{zmq,zmq_utils}.h "${QMCCHEM_PATH}"/lib/
cd "${QMCCHEM_PATH}"/lib
ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so
cd -
return 0
}

2
ocaml/.merlin
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@ -1,3 +1,3 @@
PKG core cryptokit str ZMQ
PKG core cryptokit str zmq
S .

2
ocaml/Qmcchem_config.ml
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@ -83,7 +83,7 @@ let hostname = lazy (
try
Unix.gethostname ()
with
| _ -> "localhost"
| _ -> "127.0.0.1"
)

2
ocaml/Qmcchem_run.ml
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@ -35,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
if (start_dataserver) then
begin
(* Reset socket address in EZFIO *)
Ezfio.set_simulation_http_server "tcp://localhost:65534";
Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
(* Start the data server *)

4
src/SAMPLING/pdmc_step.irp.f
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@ -10,7 +10,7 @@ t = """
&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
implicit none
BEGIN_DOC
! pdMC averages of $X. Computed in E_loc_pdmc_block_walk
! PDMC averages of $X. Computed in E_loc_pdmc_block_walk
END_DOC
$X_pdmc_block_walk = 0.d0
$X_pdmc_block_walk_kahan = 0.d0
@ -34,7 +34,7 @@ END_SHELL
BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ]
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ]
&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan, (3) ]
&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan , (3) ]
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
implicit none
include '../types.F'

1
src/SAMPLING/reconfigure.irp.f
View File

@ -11,7 +11,6 @@ subroutine reconfigure(ipos,w)
tmp = 0.d0
do k=1,walk_num
ipos(k) = k
tmp = tmp + w(k)
enddo
dwalk_num = dble(walk_num)/tmp

4
src/SAMPLING/srmc_step.irp.f
View File

@ -297,6 +297,10 @@ END_SHELL
! Reconfiguration
integer :: ipos(walk_num)
do k=1,walk_num
ipos(k) = k
enddo
call dsort(srmc_weight,ipos,walk_num)
call reconfigure(ipos,srmc_weight)
do k=1,walk_num

3
src/SAMPLING/vmc_step.irp.f
View File

@ -152,7 +152,6 @@ END_SHELL
double precision :: factor
factor = 1.d0/block_weight
SOFT_TOUCH block_weight
BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import *
t = """
@ -165,7 +164,7 @@ for p in properties:
print t.replace("$X",p[1])
END_SHELL
SOFT_TOUCH elec_coord_full
SOFT_TOUCH elec_coord_full block_weight
END_PROVIDER

24
src/TOOLS/random.irp.f
View File

@ -3,24 +3,24 @@ double precision function qmc_ranf()
! generators', Math. of Comput., 68, 261-269.
implicit none
integer*8 :: b(2)
b(1) = ISHFT( IEOR( ISHFT(seed(1),1), seed(1)), -53)
b(2) = ISHFT( IAND(seed(1),-2_8), 10)
b(1) = SHIFTR( IEOR( ISHFT(seed(1),1), seed(1)), 53)
b(2) = SHIFTL( IAND(seed(1),-2_8), 10)
seed(1) = IEOR( b(2), b(1))
b(1) = ISHFT( IEOR( ISHFT(seed(2),24), seed(2)), -50)
b(2) = ISHFT( IAND(seed(2),-512_8), 5)
b(1) = SHIFTR( IEOR( ISHFT(seed(2),24), seed(2)), 50)
b(2) = SHIFTL( IAND(seed(2),-512_8), 5)
seed(2) = IEOR( b(2), b(1))
b(1) = ISHFT( IEOR( ISHFT(seed(3),3), seed(3)), -23)
b(2) = ISHFT( IAND(seed(3),-4096_8), 29)
b(1) = SHIFTR( IEOR( ISHFT(seed(3),3), seed(3)), 23)
b(2) = SHIFTL( IAND(seed(3),-4096_8), 29)
seed(3) = IEOR( b(2), b(1))
b(1) = ISHFT( IEOR( ISHFT(seed(4),5), seed(4)), -24)
b(2) = ISHFT( IAND(seed(4),-131072_8), 23)
b(1) = SHIFTR( IEOR( ISHFT(seed(4),5), seed(4)), 24)
b(2) = SHIFTL( IAND(seed(4),-131072_8), 23)
seed(4) = IEOR( b(2), b(1))
b(1) = ISHFT( IEOR( ISHFT(seed(5),3), seed(5)), -33)
b(2) = ISHFT( IAND(seed(5),-8388608_8), 8)
b(1) = SHIFTR( IEOR( ISHFT(seed(5),3), seed(5)), 33)
b(2) = SHIFTL( IAND(seed(5),-8388608_8), 8)
seed(5) = IEOR( b(2), b(1))
qmc_ranf = IEOR( IEOR( IEOR( IEOR(seed(1),seed(2)), seed(3)), &
@ -54,7 +54,7 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
double precision :: r
integer*8 :: pid8
read(current_PID,*) pid8
pid8 = iand( ishft(pid8, 32), pid8)
pid8 = iand( shiftl(pid8, 32), pid8)
do i=1,12
clock(i) = i
enddo
@ -65,7 +65,7 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
seed(i) = (r-0.5d0)*huge(1_8)
seed(i) = ieor( seed(i), pid8)
do j=1,16
seed(i) = ishft(seed(i),1)+1
seed(i) = shiftl(seed(i),1)+1
enddo
enddo

6
src/TOOLS/sort.irp.f
View File

@ -54,7 +54,7 @@ BEGIN_TEMPLATE
endif
endif
i=l
j = ishft(l,1)
j = shiftl(l,1)
do while (j<k)
if ( x(j) < x(j+1) ) then
j=j+1
@ -63,7 +63,7 @@ BEGIN_TEMPLATE
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = ishft(j,1)
j = shiftl(j,1)
else
j = k+1
endif
@ -73,7 +73,7 @@ BEGIN_TEMPLATE
x(i) = x(j)
iorder(i) = iorder(j)
i = j
j = ishft(j,1)
j = shiftl(j,1)
else
j = k+1
endif

6
src/det.irp.f
View File

@ -1188,7 +1188,7 @@ END_PROVIDER
ddet = 0.d0
if (n_to_do < ishft(elec_alpha_num,1)) then
if (n_to_do < shiftl(elec_alpha_num,1)) then
do while ( n_to_do > 0 )
ddet = det_alpha_value_curr
@ -1297,7 +1297,7 @@ END_PROVIDER
enddo
ddet = 0.d0
if (n_to_do < ishft(elec_beta_num,1)) then
if (n_to_do < shiftl(elec_beta_num,1)) then
do while ( n_to_do > 0 )
ddet = det_beta_value_curr
@ -1509,7 +1509,7 @@ END_PROVIDER
DaC = 0.d0
CDb = 0.d0
if (det_num < ishft(det_alpha_num*det_beta_num,-2)) then
if (det_num < shiftr(det_alpha_num*det_beta_num,2)) then
det_num4 = iand(det_num,not(3))
!DIR$ VECTOR ALIGNED

4
src/mo.irp.f
View File

@ -718,8 +718,8 @@ subroutine sparse_full_mv(A,LDA, &
C5(j) = 0.
enddo
kmax2 = ishft(indices(0),-2)
kmax2 = ishft(kmax2,2)
kmax2 = shiftr(indices(0),2)
kmax2 = shiftl(kmax2,2)
kmax3 = indices(0)
do kao=1,kmax2,4

2
src/properties.py
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@ -1,4 +1,4 @@
#!/usr/bin/python2
#!/usr/bin/env python2
import string
import os

4
src/wf.irp.f
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@ -352,8 +352,8 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
string = 0_8
do i=1,n_elements
iint = ishft(list(i)-1,-6) + 1
ipos = list(i)-ishft((iint-1),6)-1
iint = shiftr(list(i)-1,6) + 1
ipos = list(i)-shiftl((iint-1),6)-1
string(iint) = ibset( string(iint), ipos )
enddo