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https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
Accelerated Davidson
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@ -14,10 +14,17 @@ keys_work
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finalization
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""".split()
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def new_dict(openmp=True):
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class H_apply(object):
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def __init__(self,sub,openmp=True):
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s = {}
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for k in keywords:
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s[k] = ""
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s["subroutine"] = "H_apply_%s"%(sub)
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self.openmp = openmp
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if openmp:
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s["subroutine"] += "_OpenMP"
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self.perturbation = None
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#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
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s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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@ -29,7 +36,7 @@ def new_dict(openmp=True):
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
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!$OMP SHARED(key_in,N_int,elec_num_tab, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP lck,thresh,elec_alpha_num,E_ref)"""
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!$OMP lck,thresh,elec_alpha_num)"""
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s["omp_init_lock"] = "call omp_init_lock(lck)"
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s["omp_set_lock"] = "call omp_set_lock(lck)"
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s["omp_unset_lock"] = "call omp_unset_lock(lck)"
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@ -50,16 +57,54 @@ def new_dict(openmp=True):
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s["set_i_H_j_threshold"] = """
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thresh = H_apply_threshold
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"""
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return s
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self.data = s
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def __setitem__(self,key,value):
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self.data[key] = value
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def __getitem__(self,key):
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return self.data[key]
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def create_h_apply(s):
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def __repr__(self):
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buffer = template
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for key in s:
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buffer = buffer.replace('$'+key, s[key])
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print buffer
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for key,value in self.data.items():
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buffer = buffer.replace('$'+key, value)
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return buffer
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def set_perturbation(self,pert):
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self.perturbation = pert
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if pert is not None:
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self.data["parameters"] = ",sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint"
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self.data["declarations"] = """
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integer, intent(in) :: N_st,Nint
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double precision, intent(inout) :: sum_e_2_pert_in(N_st)
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double precision, intent(inout) :: sum_norm_pert_in(N_st)
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double precision, intent(inout) :: sum_H_pert_diag_in
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double precision :: sum_e_2_pert(N_st)
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double precision :: sum_norm_pert(N_st)
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double precision :: sum_H_pert_diag
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"""
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self.data["size_max"] = "256"
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self.data["initialization"] = """
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E_ref = diag_H_mat_elem(key_in,N_int)
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sum_e_2_pert = sum_e_2_pert_in
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sum_norm_pert = sum_norm_pert_in
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sum_H_pert_diag = sum_H_pert_diag_in
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"""
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self.data["keys_work"] += """
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call perturb_buffer_%s(keys_out,key_idx,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,Nint)
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"""%(pert,)
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self.data["finalization"] = """
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sum_e_2_pert_in = sum_e_2_pert
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sum_norm_pert_in = sum_norm_pert
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sum_H_pert_diag_in = sum_H_pert_diag
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"""
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if self.openmp:
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self.data["omp_test_lock"] = ".False."
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st) &
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!$OMP REDUCTION(+:sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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26
scripts/perturbation.py
Executable file
26
scripts/perturbation.py
Executable file
@ -0,0 +1,26 @@
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#!/usr/bin/env python
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import os
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Pert_dir = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/"
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perturbations = []
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for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
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filename = Pert_dir+filename
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file = open(filename,'r')
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lines = file.readlines()
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file.close()
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for line in lines:
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buffer = line.lower().lstrip().split()
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if len(buffer) > 1:
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if buffer[0] == "subroutine" and buffer[1].startswith("pt2_"):
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p = (buffer[1].split('(')[0])[4:]
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perturbations.append( p )
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if __name__ == '__main__':
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print 'Perturbations:'
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for k in perturbations:
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print '* ', k
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@ -54,14 +54,14 @@ subroutine H_apply_cisd
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particle_mask(:,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
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particle_mask(:,2) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
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call H_apply_cisd_monoexc(HF_bitmask, &
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call H_apply_cisd_OpenMP_monoexc(HF_bitmask, &
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hole_mask, particle_mask)
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call H_apply_cisd_diexc(HF_bitmask, &
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call H_apply_cisd_OpenMP_diexc(HF_bitmask, &
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hole_mask, particle_mask, &
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hole_mask, particle_mask )
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call copy_H_apply_buffer_to_wf
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call copy_h_apply_buffer_to_wf
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end
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@ -3,6 +3,9 @@ program cisd
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integer :: i,k
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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PROVIDE ref_bitmask_energy
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double precision :: pt2(10), norm_pert(10), H_pert_diag
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call H_apply_cisd
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allocate(eigvalues(n_states),eigvectors(n_det,n_states))
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print *, 'N_det = ', N_det
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@ -1,11 +1,11 @@
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#!/usr/bin/env python
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import generate_h_apply
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from generate_h_apply import *
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# H_apply
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s = generate_h_apply.new_dict(openmp=True)
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s["subroutine"] = "H_apply_cisd"
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s["keys_work"] = "call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)"
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generate_h_apply.create_h_apply(s)
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s = H_apply("cisd",openmp=True)
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s["keys_work"] += """
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call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)
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"""
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print s
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@ -2,6 +2,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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use omp_lib
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all double excitations of key_in using the bit masks of holes and
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! particles.
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! Assume N_int is already provided.
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END_DOC
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$declarations
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integer(omp_lock_kind) :: lck
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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@ -24,7 +29,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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integer,parameter :: size_max = $size_max
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double precision :: hij_elec, mo_bielec_integral, thresh
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integer, allocatable :: ia_ja_pairs(:,:,:)
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double precision :: diag_H_mat_elem, E_ref
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double precision :: diag_H_mat_elem
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PROVIDE mo_integrals_map ref_bitmask_energy
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PROVIDE mo_bielec_integrals_in_map
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@ -34,8 +39,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
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$omp_init_lock
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E_ref = diag_H_mat_elem(key_in,N_int)
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$initialization
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$omp_parallel
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@ -233,6 +236,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
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use omp_lib
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all single excitations of key_in using the bit masks of holes and
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! particles.
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! Assume N_int is already provided.
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END_DOC
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$declarations
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integer(omp_lock_kind) :: lck
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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@ -255,7 +263,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
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integer,parameter :: size_max = $size_max
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double precision :: hij_elec, thresh
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integer, allocatable :: ia_ja_pairs(:,:,:)
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double precision :: diag_H_mat_elem, E_ref
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double precision :: diag_H_mat_elem
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PROVIDE mo_integrals_map ref_bitmask_energy
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PROVIDE mo_bielec_integrals_in_map
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@ -265,8 +273,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
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$omp_init_lock
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E_ref = diag_H_mat_elem(key_in,N_int)
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$initialization
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$omp_parallel
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@ -135,10 +135,10 @@ Documentation
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
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Returns <S^2>
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L840>`_
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
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Needed for diag_H_mat_elem
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L885>`_
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L711>`_
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Needed for diag_H_mat_elem
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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
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@ -148,15 +148,9 @@ Documentation
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s1,s2 : Spins (1:alpha, 2:beta)
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degree : Degree of excitation
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L778>`_
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L604>`_
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Computes <i|H|i>
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L603>`_
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Filters out the determinants that are not connected by H
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L687>`_
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Undocumented
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
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Returns the two excitation operators between two doubly excited determinants and the phase
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@ -172,10 +166,10 @@ Documentation
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L933>`_
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L759>`_
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Returns a list of occupation numbers from a bitstring
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L949>`_
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L775>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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@ -185,7 +179,7 @@ Documentation
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
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Returns <i|H|j> where i and j are determinants
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`i_h_psim <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
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Undocumented
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
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254
src/Dets/connected_to_ref.irp.f
Normal file
254
src/Dets/connected_to_ref.irp.f
Normal file
@ -0,0 +1,254 @@
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integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, N_past_in, Ndet
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integer(bit_kind), intent(in) :: keys(ishft(Nint,-1),2,Ndet)
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integer(bit_kind), intent(in) :: key(ishft(Nint,-1),2)
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double precision, intent(in) :: thresh
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integer :: N_past
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integer :: i, l
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integer :: degree_x2
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logical :: det_is_not_or_may_be_in_ref, t
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double precision :: hij_elec
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! output : 0 : not connected
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! i : connected to determinant i of the past
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! -i : is the ith determinant of the refernce wf keys
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ASSERT (Nint == N_int)
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connected_to_ref = 0
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N_past = max(1,N_past_in)
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if (Nint == 1) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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if(degree_x2 == 0)then
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connected_to_ref = -i
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return
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endif
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if (degree_x2 > 5) then
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cycle
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else
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call i_H_j(keys(1,1,i),key,N_int,hij_elec)
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if(dabs(hij_elec).lt.thresh)cycle
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connected_to_ref = i
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return
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endif
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enddo
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!DIR$ FORCEINLINE
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t = det_is_not_or_may_be_in_ref(key,N_int)
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if ( t ) then
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return
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endif
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do i=N_past,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)) ) then
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cycle
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endif
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connected_to_ref = -i
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return
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enddo
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return
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else if (Nint==2) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i)))
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if(degree_x2 == 0)then
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connected_to_ref = -i
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return
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endif
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if (degree_x2 > 5) then
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cycle
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else
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call i_H_j(keys(1,1,i),key,N_int,hij_elec)
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if(dabs(hij_elec).lt.thresh)cycle
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connected_to_ref = i
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return
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endif
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enddo
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!DIR$ FORCEINLINE
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t = det_is_not_or_may_be_in_ref(key,N_int)
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if ( t ) then
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return
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endif
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!DIR$ LOOP COUNT (1000)
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do i=N_past+1,Ndet
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if ( (key(1,1) /= keys(1,1,i)).or. &
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(key(1,2) /= keys(1,2,i)).or. &
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(key(2,1) /= keys(2,1,i)).or. &
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(key(2,2) /= keys(2,2,i)) ) then
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cycle
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endif
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connected_to_ref = -i
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return
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enddo
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return
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else if (Nint==3) then
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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popcnt(xor( key(2,2), keys(2,2,i))) + &
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popcnt(xor( key(3,1), keys(3,1,i))) + &
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popcnt(xor( key(3,2), keys(3,2,i)))
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if(degree_x2 == 0)then
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connected_to_ref = -i
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return
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endif
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if (degree_x2 > 5) then
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cycle
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else
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call i_H_j(keys(1,1,i),key,N_int,hij_elec)
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if(dabs(hij_elec).lt.thresh)cycle
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connected_to_ref = i
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return
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endif
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enddo
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!DIR$ FORCEINLINE
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t = det_is_not_or_may_be_in_ref(key,N_int)
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if ( t ) then
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return
|
||||
endif
|
||||
|
||||
do i=N_past+1,Ndet
|
||||
if ( (key(1,1) /= keys(1,1,i)).or. &
|
||||
(key(1,2) /= keys(1,2,i)).or. &
|
||||
(key(2,1) /= keys(2,1,i)).or. &
|
||||
(key(2,2) /= keys(2,2,i)).or. &
|
||||
(key(3,1) /= keys(3,1,i)).or. &
|
||||
(key(3,2) /= keys(3,2,i)) ) then
|
||||
cycle
|
||||
endif
|
||||
connected_to_ref = -i
|
||||
return
|
||||
enddo
|
||||
return
|
||||
|
||||
else
|
||||
|
||||
do i=N_past-1,1,-1
|
||||
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
|
||||
popcnt(xor( key(1,2), keys(1,2,i)))
|
||||
!DEC$ LOOP COUNT MIN(3)
|
||||
do l=2,Nint
|
||||
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) + &
|
||||
popcnt(xor( key(l,2), keys(l,2,i)))
|
||||
enddo
|
||||
if(degree_x2 == 0)then
|
||||
connected_to_ref = -i
|
||||
return
|
||||
endif
|
||||
if (degree_x2 > 5) then
|
||||
cycle
|
||||
else
|
||||
call i_H_j(keys(1,1,i),key,N_int,hij_elec)
|
||||
if(dabs(hij_elec).lt.thresh)cycle
|
||||
connected_to_ref = i
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
t = det_is_not_or_may_be_in_ref(key,N_int)
|
||||
if ( t ) then
|
||||
return
|
||||
endif
|
||||
|
||||
do i=N_past+1,Ndet
|
||||
if ( (key(1,1) /= keys(1,1,i)).or. &
|
||||
(key(1,2) /= keys(1,2,i)) ) then
|
||||
cycle
|
||||
else
|
||||
connected_to_ref = -1
|
||||
!DEC$ LOOP COUNT MIN(3)
|
||||
do l=2,Nint
|
||||
if ( (key(l,1) /= keys(l,1,i)).or. &
|
||||
(key(l,2) /= keys(l,2,i)) ) then
|
||||
connected_to_ref = 0
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (connected_to_ref /= 0) then
|
||||
return
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
logical function det_is_not_or_may_be_in_ref(key,Nint)
|
||||
implicit none
|
||||
! If true, det is not in ref
|
||||
! If false, det may be in ref
|
||||
|
||||
integer, intent(in) :: key(Nint,2), Nint
|
||||
integer :: key_int
|
||||
integer*1 :: key_short(4)
|
||||
!DIR$ ATTRIBUTES ALIGN : 32 :: key_short
|
||||
equivalence (key_int,key_short)
|
||||
|
||||
integer :: i, ispin
|
||||
|
||||
det_is_not_or_may_be_in_ref = .False.
|
||||
do ispin=1,2
|
||||
do i=1,Nint
|
||||
key_int = key(i,ispin)
|
||||
if ( &
|
||||
key_pattern_not_in_ref(key_short(1), i, ispin) &
|
||||
.or.key_pattern_not_in_ref(key_short(2), i, ispin) &
|
||||
.or.key_pattern_not_in_ref(key_short(3), i, ispin) &
|
||||
.or.key_pattern_not_in_ref(key_short(4), i, ispin) &
|
||||
) then
|
||||
det_is_not_or_may_be_in_ref = .True.
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Min and max values of the integers of the keys of the reference
|
||||
END_DOC
|
||||
|
||||
integer :: i, j, ispin
|
||||
integer :: key
|
||||
integer*1 :: key_short(4)
|
||||
equivalence (key,key_short)
|
||||
integer :: idx
|
||||
|
||||
key_pattern_not_in_ref = .True.
|
||||
|
||||
do j=1,N_det
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
key = psi_det(i,ispin,j)
|
||||
key_pattern_not_in_ref( key_short(1), i, ispin ) = .False.
|
||||
key_pattern_not_in_ref( key_short(2), i, ispin ) = .False.
|
||||
key_pattern_not_in_ref( key_short(3), i, ispin ) = .False.
|
||||
key_pattern_not_in_ref( key_short(4), i, ispin ) = .False.
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -133,7 +133,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do iter=1,davidson_sze_max-1
|
||||
print *, 'iter = ',iter
|
||||
|
||||
! print *, '***************'
|
||||
! do i=1,iter
|
||||
@ -174,7 +173,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
|
||||
! -------------
|
||||
call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
|
||||
|
||||
print *, lambda(1:4)
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
@ -203,13 +201,11 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
|
||||
enddo
|
||||
residual_norm(k) = u_dot_u(R(1,k),sze)
|
||||
enddo
|
||||
print *, 'Lambda'
|
||||
print *, lambda(1:N_st) + nuclear_repulsion
|
||||
print *, 'Residual_norm'
|
||||
print *, residual_norm(1:N_st)
|
||||
print *, ''
|
||||
|
||||
converged = maxval(residual_norm) < 1.d-5
|
||||
print '(I3,15(F16.8,x))', iter, lambda(1:N_st) + nuclear_repulsion
|
||||
print '(3x,15(E16.5,x))', residual_norm(1:N_st)
|
||||
|
||||
converged = maxval(residual_norm) < 1.d-10
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
174
src/Dets/filter_connected.irp.f
Normal file
174
src/Dets/filter_connected.irp.f
Normal file
@ -0,0 +1,174 @@
|
||||
|
||||
subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
|
||||
+ popcnt( xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do j=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
@ -488,7 +488,7 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine i_H_psim(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||
@ -600,180 +600,6 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do j=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
|
||||
double precision function diag_H_mat_elem(det_in,Nint)
|
||||
implicit none
|
||||
@ -963,6 +789,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj
|
||||
integer :: i0, j0
|
||||
ASSERT (Nint > 0)
|
||||
@ -971,32 +798,34 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
PROVIDE ref_bitmask_energy
|
||||
integer, parameter :: block_size = 157
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj) SHARED(n,H_jj,u_0,keys_tmp,Nint)&
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) SHARED(n,H_jj,u_0,keys_tmp,Nint)&
|
||||
!$OMP SHARED(v_0)
|
||||
allocate(idx(0:block_size))
|
||||
!$OMP DO SCHEDULE(static)
|
||||
do i=1,n
|
||||
v_0(i) = H_jj(i) * u_0(i)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i0=1,n,block_size
|
||||
do j0=1,n,block_size
|
||||
do i=i0,min(i0+block_size-1,n)
|
||||
call filter_connected(keys_tmp(1,1,j0),keys_tmp(1,1,i),Nint,min(block_size,i-j0+1),idx)
|
||||
do i=1,n
|
||||
call filter_connected(keys_tmp(1,1,1),keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)+j0-1
|
||||
if ( (j<i).and.(dabs(u_0(j)) > 1.d-8)) then
|
||||
j = idx(jj)
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
v_0(i) = v_0(i) + hij*u_0(j)
|
||||
v_0(j) = v_0(j) + hij*u_0(i)
|
||||
endif
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate(idx)
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD
|
||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation
|
||||
|
||||
105
src/Perturbation/README.rst
Normal file
105
src/Perturbation/README.rst
Normal file
@ -0,0 +1,105 @@
|
||||
===================
|
||||
Perturbation Module
|
||||
===================
|
||||
|
||||
|
||||
All subroutines in `*.irp.f` starting with ``pt2_`` in the current directory are
|
||||
perturbation computed using the routine ``i_H_psi``. Other cases are not allowed.
|
||||
The arguments of the ``pt2_`` are always:
|
||||
|
||||
subroutine pt2_...( &
|
||||
psi_ref, &
|
||||
psi_ref_coefs, &
|
||||
E_refs, &
|
||||
det_pert, &
|
||||
c_pert, &
|
||||
e_2_pert, &
|
||||
H_pert_diag, &
|
||||
Nint, &
|
||||
ndet, &
|
||||
n_st )
|
||||
|
||||
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
integer(bit_kind), intent(in) :: psi_ref(Nint,2,ndet)
|
||||
double precision , intent(in) :: psi_ref_coefs(ndet,n_st)
|
||||
double precision , intent(in) :: E_refs(n_st)
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
|
||||
|
||||
|
||||
psi_ref
|
||||
bitstring of the determinants present in the various n_st states
|
||||
|
||||
psi_ref_coefs
|
||||
coefficients of the determinants on the various n_st states
|
||||
|
||||
E_refs
|
||||
Energy of the various n_st states
|
||||
|
||||
det_pert
|
||||
Perturber determinant
|
||||
|
||||
c_pert
|
||||
Pertrubative coefficients for the various states
|
||||
|
||||
e_2_pert
|
||||
Perturbative energetic contribution for the various states
|
||||
|
||||
H_pert_diag
|
||||
Diagonal H matrix element of the perturber
|
||||
|
||||
Nint
|
||||
Should be equal to N_int
|
||||
|
||||
Ndet
|
||||
Number of determinants `i` in Psi on which we apply <det_pert|Hi>
|
||||
|
||||
N_st
|
||||
Number of states
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* This is not allowed:
|
||||
|
||||
subroutine &
|
||||
pt2_....
|
||||
|
||||
|
||||
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
13
src/Perturbation/perturbation.irp.f
Normal file
13
src/Perturbation/perturbation.irp.f
Normal file
@ -0,0 +1,13 @@
|
||||
BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from perturbation import perturbations
|
||||
import os
|
||||
|
||||
filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation_template.f"
|
||||
file = open(filename,'r')
|
||||
template = file.read()
|
||||
file.close()
|
||||
|
||||
for p in perturbations:
|
||||
print template.replace("$PERT",p)
|
||||
|
||||
END_SHELL
|
||||
Loading…
Reference in New Issue
Block a user