mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 12:23:48 +01:00
Added CAS+S
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parent
aaa780358e
commit
8ca2815964
30
configure
vendored
30
configure
vendored
@ -63,6 +63,8 @@ d_dependency = {
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"emsl": ["python"],
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"gcc": [],
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"g++": [],
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"zeromq" : [ "g++" ],
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"f77zmq" : [ "zeromq", "python" ],
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"python": [],
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"ninja": ["g++", "python"],
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"make": [],
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@ -121,8 +123,7 @@ ninja = Info(
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default_path=join(QP_ROOT_BIN, "ninja"))
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emsl = Info(
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url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
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path_github),
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url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
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description=' EMSL basis set library',
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default_path=join(QP_ROOT_INSTALL, "emsl"))
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@ -131,6 +132,16 @@ ezfio = Info(
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description=' EZFIO',
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default_path=join(QP_ROOT_INSTALL, "EZFIO"))
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zeromq = Info(
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url='http://download.zeromq.org/zeromq-4.1.3.tar.gz',
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description=' ZeroMQ',
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default_path=join(QP_ROOT_INSTALL, "zeromq"))
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f77zmq = Info(
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url='{head}/zeromq/f77zmq/{tail}'.format(**path_github),
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description=' F77-ZeroMQ',
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default_path=join(QP_ROOT_INSTALL, "f77zmq"))
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p_graphviz = Info(
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url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
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description=' Python library for graphviz',
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@ -139,7 +150,8 @@ p_graphviz = Info(
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d_info = dict()
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for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
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"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz"]:
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"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
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"zeromq", "f77zmq" ]:
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exec ("d_info['{0}']={0}".format(m))
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@ -190,8 +202,7 @@ def check_output(*popenargs, **kwargs):
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def checking(d_dependency):
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"""
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For each key in d_dependency check if it
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is avalabie or not
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For each key in d_dependency check if it is avalabie
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"""
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def check_python():
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@ -261,7 +272,7 @@ def checking(d_dependency):
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l_installed = dict()
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l_needed = []
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# Check all the other
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# Check all the others
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length = max(map(len, d_dependency))
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for i in d_dependency.keys():
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@ -276,7 +287,7 @@ def checking(d_dependency):
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l_needed.append(i)
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print ""
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# Expend the need_stuff for all the genealogy
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# Expand the needed stuff for all the genealogy
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l_install_descendant = get_list_descendant(d_dependency, l_installed,
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l_needed)
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@ -329,7 +340,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
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d_print = {
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"install_ninja": "Install ninja...",
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"build": "Creating build.ninja...",
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"install": "Installing the dependencies with Ninja..."
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"install": "Installing the dependencies using Ninja..."
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}
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length = max(map(len, d_print.values()))
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@ -373,7 +384,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
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descr = d_info[need].description
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default_path = d_info[need].default_path
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# Build to dowload
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# Build to download
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l_build += ["build {0}: download".format(archive_path),
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" url = {0}".format(url), " descr = {0}".format(descr),
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""]
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@ -527,3 +538,4 @@ if __name__ == '__main__':
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create_ninja_and_rc(l_installed)
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recommendation()
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19
install/scripts/install_f77zmq.sh
Executable file
19
install/scripts/install_f77zmq.sh
Executable file
@ -0,0 +1,19 @@
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#!/bin/bash -x
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TARGET=f77zmq
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function _install()
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{
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set -e
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set -u
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export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
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export ZMQ_H=$PWD/zmq.h
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cd "${BUILD}"
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make -j 8
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mv libf77zmq.a "${QP_ROOT}"/lib
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mv libf77zmq.so "${QP_ROOT}"/lib
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cd -
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return 0
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}
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source scripts/build.sh
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23
install/scripts/install_zeromq.sh
Executable file
23
install/scripts/install_zeromq.sh
Executable file
@ -0,0 +1,23 @@
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#!/bin/bash -x
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TARGET=zeromq
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function _install()
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{
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export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
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set -e
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set -u
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cd "${BUILD}"
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./configure --without-libsodium || exit 1
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make -j 8 || exit 1
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rm -f -- ../lib/libzmq.a ../lib/libzmq.so ../lib/libzmq.so.5
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cp .libs/libzmq.a "${QP_ROOT}"/lib
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cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
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cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
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cd "${QP_ROOT}"/lib
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ln -s libzmq.so.5 libzmq.so
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cd -
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return 0
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}
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source scripts/build.sh
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@ -5,7 +5,6 @@ from generate_h_apply import *
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s = H_apply("CAS_SD")
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print s
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s = H_apply("CAS_SD_selected_no_skip")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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@ -19,5 +18,22 @@ s = H_apply("CAS_SD_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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s = H_apply("CAS_S",do_double_exc=False)
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print s
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s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("CAS_S_selected",do_double_exc=False)
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("CAS_S_PT2",do_double_exc=False)
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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END_SHELL
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95
plugins/CAS_SD/cas_s.irp.f
Normal file
95
plugins/CAS_SD/cas_s.irp.f
Normal file
@ -0,0 +1,95 @@
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program full_ci
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implicit none
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integer :: i,k
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integer :: N_det_old
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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PROVIDE N_det_cas
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N_det_old = 0
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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N_det_old = N_det
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call H_apply_CAS_S(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_cas_sd_energy(CI_energy(1))
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if (abort_all) then
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exit
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endif
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if (N_det == N_det_old) then
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exit
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endif
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enddo
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
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endif
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_cas
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do i=1,min(N_det_cas,10)
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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end
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89
plugins/CAS_SD/cas_s_selected.irp.f
Normal file
89
plugins/CAS_SD/cas_s_selected.irp.f
Normal file
@ -0,0 +1,89 @@
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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PROVIDE N_det_cas
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_CAS_S_selected(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_cas_sd_energy(CI_energy(1))
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if (abort_all) then
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exit
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endif
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enddo
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
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endif
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_cas
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do i=1,min(N_det_cas,10)
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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end
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