mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 00:23:42 +02:00
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts: src/MOGuess/NEEDED_MODULES
This commit is contained in:
commit
fee0041769
@ -27,7 +27,7 @@ filter_integrals
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class H_apply(object):
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class H_apply(object):
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def __init__(self,sub,SingleRef=False):
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def __init__(self,sub,SingleRef=False,do_mono_exc=True, do_double_exc=True):
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s = {}
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s = {}
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for k in keywords:
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for k in keywords:
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s[k] = ""
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s[k] = ""
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@ -56,6 +56,9 @@ class H_apply(object):
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s["omp_do"] = "!$OMP DO SCHEDULE (static)"
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s["omp_do"] = "!$OMP DO SCHEDULE (static)"
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s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
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s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
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d = { True : '.True.', False : '.False.'}
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s["do_mono_excitations"] = d[do_mono_exc]
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s["do_double_excitations"] = d[do_double_exc]
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["filter_integrals"] = "array_pairs = .True."
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s["filter_integrals"] = "array_pairs = .True."
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@ -93,46 +93,6 @@ END_PROVIDER
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_overlap, (ao_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! matrix of the overlap for tha AOs
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! S(i,j) = overlap between the ith and the jth atomic basis function
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END_DOC
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integer :: i,j,k,l,nz,num_i,num_j,powA(3),powB(3)
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double precision :: accu,overlap_x,overlap_y,overlap_z,A_center(3),B_center(3),norm
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nz=100
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do i = 1, ao_num
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num_i = ao_nucl(i)
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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A_center(1)=nucl_coord(num_i,1)
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A_center(2)=nucl_coord(num_i,2)
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A_center(3)=nucl_coord(num_i,3)
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do j = i, ao_num
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num_j = ao_nucl(j)
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powB(1) = ao_power(j,1)
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powB(2) = ao_power(j,2)
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powB(3) = ao_power(j,3)
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B_center(1)=nucl_coord(num_j,1)
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B_center(2)=nucl_coord(num_j,2)
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B_center(3)=nucl_coord(num_j,3)
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accu = 0.d0
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do k = 1, ao_prim_num(i)
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do l = 1, ao_prim_num(j)
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call overlap_gaussian_xyz(A_center,B_center,ao_expo(i,k),ao_expo(j,l),powA,powB,overlap_x,overlap_y,overlap_z,norm,nz)
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accu = accu + norm * ao_coef(i,k) * ao_coef(j,l)
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enddo
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enddo
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ao_overlap(i,j) = accu
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ao_overlap(j,i) = accu
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
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BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
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implicit none
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implicit none
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@ -3,7 +3,7 @@
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BEGIN_SHELL [ /usr/bin/env python ]
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import H_apply
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from generate_h_apply import H_apply
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H = H_apply("cisd")
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H = H_apply("cisd",do_double_exc=True,do_mono_exc=False)
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print H
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print H
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END_SHELL
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END_SHELL
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@ -36,7 +36,7 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
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Undocumented
|
Undocumented
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@ -1,19 +0,0 @@
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BEGIN_PROVIDER [logical, do_double_excitations]
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implicit none
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BEGIN_DOC
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! if True then the double excitations are performed in the calculation
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! always true in the CISD
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END_DOC
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do_double_excitations = .True.
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END_PROVIDER
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BEGIN_PROVIDER [logical, do_mono_excitations]
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implicit none
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BEGIN_DOC
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! if True then the mono excitations are performed in the calculation
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! always true in the CISD
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END_DOC
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do_mono_excitations = .False.
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END_PROVIDER
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@ -3,7 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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s = H_apply("PT2",SingleRef=True)
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s = H_apply("PT2",SingleRef=True,do_mono_exc=False,do_double_exc=True)
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s.set_perturbation("epstein_nesbet_sc2_projected")
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s.set_perturbation("epstein_nesbet_sc2_projected")
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print s
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print s
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END_SHELL
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END_SHELL
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@ -8,7 +8,7 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
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`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/cid_sc2_selection.irp.f#L1>`_
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Undocumented
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Undocumented
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||||||
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@ -1,19 +0,0 @@
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BEGIN_PROVIDER [logical, do_double_excitations]
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implicit none
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BEGIN_DOC
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! if True then the double excitations are performed in the calculation
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! always true in the CISD
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END_DOC
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do_double_excitations = .True.
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END_PROVIDER
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BEGIN_PROVIDER [logical, do_mono_excitations]
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implicit none
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BEGIN_DOC
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! if True then the mono excitations are performed in the calculation
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! always true in the CISD
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END_DOC
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do_mono_excitations = .False.
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END_PROVIDER
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@ -4,7 +4,7 @@ from generate_h_apply import *
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from perturbation import perturbations
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from perturbation import perturbations
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for perturbation in perturbations:
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for perturbation in perturbations:
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s = H_apply("cisd_selection_"+perturbation)
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s = H_apply("cisd_selection_"+perturbation,do_mono_exc=False)
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s.set_selection_pt2(perturbation)
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s.set_selection_pt2(perturbation)
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print s
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print s
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END_SHELL
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END_SHELL
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||||||
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@ -8,10 +8,10 @@ Documentation
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|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
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||||||
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
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`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
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||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/cid_selection.irp.f#L1>`_
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Undocumented
|
Undocumented
|
||||||
|
|
||||||
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@ -1,19 +0,0 @@
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BEGIN_PROVIDER [logical, do_double_excitations]
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implicit none
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||||||
BEGIN_DOC
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||||||
! if True then the double excitations are performed in the calculation
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||||||
! always true in the CISD
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||||||
END_DOC
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do_double_excitations = .True.
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||||||
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||||||
END_PROVIDER
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BEGIN_PROVIDER [logical, do_mono_excitations]
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implicit none
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||||||
BEGIN_DOC
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||||||
! if True then the mono excitations are performed in the calculation
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||||||
! always true in the CISD
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||||||
END_DOC
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do_mono_excitations = .False.
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||||||
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||||||
END_PROVIDER
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@ -1,19 +0,0 @@
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BEGIN_PROVIDER [logical, do_double_excitations]
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||||||
implicit none
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|
||||||
BEGIN_DOC
|
|
||||||
! if True then the double excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_double_excitations = .True.
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|
||||||
|
|
||||||
END_PROVIDER
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|
||||||
|
|
||||||
BEGIN_PROVIDER [logical, do_mono_excitations]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! if True then the mono excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_mono_excitations = .True.
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
@ -1,19 +0,0 @@
|
|||||||
BEGIN_PROVIDER [logical, do_double_excitations]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! if True then the double excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_double_excitations = .True.
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|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [logical, do_mono_excitations]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! if True then the mono excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_mono_excitations = .True.
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|
||||||
|
|
||||||
END_PROVIDER
|
|
@ -1,19 +0,0 @@
|
|||||||
BEGIN_PROVIDER [logical, do_double_excitations]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! if True then the double excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_double_excitations = .True.
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [logical, do_mono_excitations]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! if True then the mono excitations are performed in the calculation
|
|
||||||
! always true in the CISD
|
|
||||||
END_DOC
|
|
||||||
do_mono_excitations = .True.
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
@ -209,51 +209,3 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, one_body_dm_a, (mo_tot_num_align,mo_tot_num) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, one_body_dm_b, (mo_tot_num_align,mo_tot_num) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Alpha and beta one-body density matrix
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: j,k,l
|
|
||||||
integer :: occ(N_int*bit_kind_size,2)
|
|
||||||
double precision :: ck, cl, ckl
|
|
||||||
double precision :: phase
|
|
||||||
integer :: h1,h2,p1,p2,s1,s2, degree
|
|
||||||
integer :: exc(0:2,2,2),n_occ_alpha
|
|
||||||
one_body_dm_a = 0.d0
|
|
||||||
one_body_dm_b = 0.d0
|
|
||||||
|
|
||||||
do k=1,det_num
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|
||||||
call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
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|
||||||
call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
|
||||||
ck = det_coef_provider(k)
|
|
||||||
do l=1,elec_alpha_num
|
|
||||||
j = occ(l,1)
|
|
||||||
one_body_dm_a(j,j) += ck*ck
|
|
||||||
enddo
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|
||||||
do l=1,elec_beta_num
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|
||||||
j = occ(l,2)
|
|
||||||
one_body_dm_b(j,j) += ck*ck
|
|
||||||
enddo
|
|
||||||
do l=1,k-1
|
|
||||||
call get_excitation_degree(det_provider(1,1,k),det_provider(1,1,l),degree,N_int)
|
|
||||||
if (degree /= 1) then
|
|
||||||
cycle
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|
||||||
endif
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|
||||||
call get_mono_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
|
|
||||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
||||||
ckl = ck * det_coef_provider(l) * phase
|
|
||||||
if (s1==1) then
|
|
||||||
one_body_dm_a(h1,p1) += ckl
|
|
||||||
one_body_dm_a(p1,h1) += ckl
|
|
||||||
else
|
|
||||||
one_body_dm_b(h1,p1) += ckl
|
|
||||||
one_body_dm_b(p1,h1) += ckl
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
@ -389,7 +389,7 @@ subroutine $subroutine($params_main)
|
|||||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||||
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
|
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
|
||||||
allocate( mask(N_int,2,6) )
|
allocate( mask(N_int,2,6) )
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(dynamic,4)
|
||||||
do i_generator=1,nmax
|
do i_generator=1,nmax
|
||||||
if (abort_here) then
|
if (abort_here) then
|
||||||
cycle
|
cycle
|
||||||
@ -420,13 +420,13 @@ subroutine $subroutine($params_main)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
if(do_double_excitations)then
|
if($do_double_excitations)then
|
||||||
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
||||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
endif
|
endif
|
||||||
if(do_mono_excitations)then
|
if($do_mono_excitations)then
|
||||||
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
||||||
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
@ -475,13 +475,13 @@ subroutine $subroutine($params_main)
|
|||||||
not(psi_generators(k,ispin,i_generator)) )
|
not(psi_generators(k,ispin,i_generator)) )
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
if(do_double_excitations)then
|
if($do_double_excitations)then
|
||||||
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
||||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
endif
|
endif
|
||||||
if(do_mono_excitations)then
|
if($do_mono_excitations)then
|
||||||
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
|
||||||
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||||||
i_generator $params_post)
|
i_generator $params_post)
|
||||||
|
@ -50,11 +50,11 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_
|
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L112>`_
|
||||||
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
||||||
after calling this function.
|
after calling this function.
|
||||||
|
|
||||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L199>`_
|
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L198>`_
|
||||||
Fill the H_apply buffer with determiants for CISD
|
Fill the H_apply buffer with determiants for CISD
|
||||||
|
|
||||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
|
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
|
||||||
@ -64,7 +64,7 @@ Documentation
|
|||||||
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_
|
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_
|
||||||
Theshold on | <Di|H|Dj> |
|
Theshold on | <Di|H|Dj> |
|
||||||
|
|
||||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L63>`_
|
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L62>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
|
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
|
||||||
@ -152,55 +152,55 @@ Documentation
|
|||||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L273>`_
|
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
Return an integer*8 corresponding to a determinant index for searching
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||||
Number of determinants in the wave function
|
Number of determinants in the wave function
|
||||||
|
|
||||||
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_
|
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L48>`_
|
||||||
Maximum number of determinants diagonalized my jacobi
|
Maximum number of determinants diagonalized my jacobi
|
||||||
|
|
||||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||||
Number of states to consider
|
Number of states to consider
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L186>`_
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L216>`_
|
||||||
Contribution of determinants to the state-averaged density
|
Contribution of determinants to the state-averaged density
|
||||||
|
|
||||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L207>`_
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L150>`_
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L171>`_
|
||||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L206>`_
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L267>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
|
||||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_
|
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
|
||||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L66>`_
|
||||||
Size of the psi_det/psi_coef arrays
|
Size of the psi_det/psi_coef arrays
|
||||||
|
|
||||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L205>`_
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L235>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L266>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
o They are sorted by determinants interpreted as integers. Useful
|
o They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a determinant
|
to accelerate the search of a determinant
|
||||||
|
|
||||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L107>`_
|
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
|
||||||
Reads the determinants from the EZFIO file
|
Reads the determinants from the EZFIO file
|
||||||
|
|
||||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L288>`_
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L318>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
||||||
@ -237,19 +237,22 @@ Documentation
|
|||||||
Replace the coefficients of the CI states by the coefficients of the
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
eigenstates of the CI matrix
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L19>`_
|
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L27>`_
|
||||||
Eigenvectors/values of the CI matrix
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
|
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L26>`_
|
||||||
Eigenvectors/values of the CI matrix
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
|
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
|
||||||
N_states lowest eigenvalues of the CI matrix
|
N_states lowest eigenvalues of the CI matrix
|
||||||
|
|
||||||
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L38>`_
|
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
eigenstates of the CI matrix
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
|
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
|
||||||
|
convergence of the correlation energy of SC2 iterations
|
||||||
|
|
||||||
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
|
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
|
||||||
Filters out the determinants that are not connected by H
|
Filters out the determinants that are not connected by H
|
||||||
.br
|
.br
|
||||||
|
106
src/Dets/density_matrix.irp.f
Normal file
106
src/Dets/density_matrix.irp.f
Normal file
@ -0,0 +1,106 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Alpha and beta one-body density matrix for each state
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: j,k,l,m
|
||||||
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
|
double precision :: ck, cl, ckl
|
||||||
|
double precision :: phase
|
||||||
|
integer :: h1,h2,p1,p2,s1,s2, degree
|
||||||
|
integer :: exc(0:2,2,2),n_occ_alpha
|
||||||
|
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
||||||
|
|
||||||
|
one_body_dm_mo_alpha = 0.d0
|
||||||
|
one_body_dm_mo_beta = 0.d0
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
|
||||||
|
!$OMP tmp_a, tmp_b, n_occ_alpha)&
|
||||||
|
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
|
||||||
|
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
|
||||||
|
!$OMP mo_tot_num)
|
||||||
|
allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
|
||||||
|
tmp_a = 0.d0
|
||||||
|
tmp_b = 0.d0
|
||||||
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
|
do k=1,N_det
|
||||||
|
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
||||||
|
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
||||||
|
do m=1,N_states
|
||||||
|
ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
|
||||||
|
do l=1,elec_alpha_num
|
||||||
|
j = occ(l,1)
|
||||||
|
tmp_a(j,j) += ck
|
||||||
|
enddo
|
||||||
|
do l=1,elec_beta_num
|
||||||
|
j = occ(l,2)
|
||||||
|
tmp_b(j,j) += ck
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do l=1,k-1
|
||||||
|
call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
|
||||||
|
if (degree /= 1) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
|
||||||
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
do m=1,N_states
|
||||||
|
ckl = psi_coef(k,m) * psi_coef(l,m) * phase * state_average_weight(m)
|
||||||
|
if (s1==1) then
|
||||||
|
tmp_a(h1,p1) += ckl
|
||||||
|
tmp_a(p1,h1) += ckl
|
||||||
|
else
|
||||||
|
tmp_b(h1,p1) += ckl
|
||||||
|
tmp_b(p1,h1) += ckl
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
!$OMP CRITICAL
|
||||||
|
one_body_dm_mo_alpha = one_body_dm_mo_alpha + tmp_a
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
!$OMP CRITICAL
|
||||||
|
one_body_dm_mo_beta = one_body_dm_mo_beta + tmp_b
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
deallocate(tmp_a,tmp_b)
|
||||||
|
!$OMP BARRIER
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! One-body density matrix
|
||||||
|
END_DOC
|
||||||
|
one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine save_natural_mos
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||||
|
END_DOC
|
||||||
|
character*(64) :: label
|
||||||
|
double precision, allocatable :: tmp(:,:)
|
||||||
|
allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2)))
|
||||||
|
|
||||||
|
! Negation to have the occupied MOs first after the diagonalization
|
||||||
|
tmp = -one_body_dm_mo
|
||||||
|
label = "Natural"
|
||||||
|
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label)
|
||||||
|
deallocate(tmp)
|
||||||
|
call save_mos
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Weights in the state-average calculation of the density matrix
|
||||||
|
END_DOC
|
||||||
|
state_average_weight = 1.d0/dble(N_states)
|
||||||
|
END_PROVIDER
|
||||||
|
|
4
src/Dets/save_natorb.irp.f
Normal file
4
src/Dets/save_natorb.irp.f
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
program save_natorb
|
||||||
|
call save_natural_mos
|
||||||
|
end
|
||||||
|
|
@ -25,14 +25,14 @@ program cisd
|
|||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
print *, 'Final step'
|
! print *, 'Final step'
|
||||||
call remove_small_contributions
|
! call remove_small_contributions
|
||||||
call diagonalize_CI
|
! call diagonalize_CI
|
||||||
print *, 'N_det = ', N_det
|
! print *, 'N_det = ', N_det
|
||||||
print *, 'N_states = ', N_states
|
! print *, 'N_states = ', N_states
|
||||||
print *, 'PT2 = ', pt2
|
! print *, 'PT2 = ', pt2
|
||||||
print *, 'E = ', CI_energy
|
! print *, 'E = ', CI_energy
|
||||||
print *, 'E+PT2 = ', CI_energy+pt2
|
! print *, 'E+PT2 = ', CI_energy+pt2
|
||||||
print *, '-----'
|
! print *, '-----'
|
||||||
deallocate(pt2,norm_pert)
|
deallocate(pt2,norm_pert)
|
||||||
end
|
end
|
||||||
|
@ -47,7 +47,13 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
|||||||
! For Single reference wave functions, the generator is the
|
! For Single reference wave functions, the generator is the
|
||||||
! Hartree-Fock determinant
|
! Hartree-Fock determinant
|
||||||
END_DOC
|
END_DOC
|
||||||
psi_generators = psi_det_sorted
|
integer :: i, k
|
||||||
|
do i=1,N_det
|
||||||
|
do k=1,N_int
|
||||||
|
psi_generators(k,1,i) = psi_det_sorted(k,1,i)
|
||||||
|
psi_generators(k,2,i) = psi_det_sorted(k,2,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -217,3 +217,46 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Fock matrix in AO basis set
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
if (elec_alpha_num == elec_beta_num) then
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,ao_num
|
||||||
|
!DIR$ VECTOR ALIGNED
|
||||||
|
do i=1,ao_num_align
|
||||||
|
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
|
! F_ao = S C F_mo C^t S
|
||||||
|
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
||||||
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
|
ao_overlap, size(ao_overlap,1), &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
0.d0, &
|
||||||
|
M, size(M,1))
|
||||||
|
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
|
M, size(M,1), &
|
||||||
|
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||||
|
0.d0, &
|
||||||
|
T, size(T,1))
|
||||||
|
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||||
|
T, size(T,1), &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
0.d0, &
|
||||||
|
M, size(M,1))
|
||||||
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
|
M, size(M,1), &
|
||||||
|
ao_overlap, size(ao_overlap,1), &
|
||||||
|
0.d0, &
|
||||||
|
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||||
|
|
||||||
|
deallocate(T)
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -1,46 +1,27 @@
|
|||||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
||||||
&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Alpha and Beta density matrix in the AO basis
|
! Alpha density matrix in the AO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,l1,l2
|
|
||||||
integer, allocatable :: mo_occ(:,:)
|
|
||||||
|
|
||||||
allocate ( mo_occ(elec_alpha_num,2) )
|
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||||
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
|
mo_coef, size(mo_coef,1), &
|
||||||
ASSERT ( j==elec_alpha_num )
|
mo_coef, size(mo_coef,1), 0.d0, &
|
||||||
|
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
||||||
|
|
||||||
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
|
END_PROVIDER
|
||||||
ASSERT ( j==elec_beta_num )
|
|
||||||
|
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Beta density matrix in the AO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
mo_coef, size(mo_coef,1), 0.d0, &
|
||||||
|
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
||||||
|
|
||||||
do j=1,ao_num
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num_align
|
|
||||||
HF_density_matrix_ao_alpha(i,j) = 0.d0
|
|
||||||
HF_density_matrix_ao_beta (i,j) = 0.d0
|
|
||||||
enddo
|
|
||||||
do k=1,elec_beta_num
|
|
||||||
l1 = mo_occ(k,1)
|
|
||||||
l2 = mo_occ(k,2)
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num
|
|
||||||
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
|
|
||||||
mo_coef(i,l1) * mo_coef(j,l1)
|
|
||||||
HF_density_matrix_ao_beta (i,j) = HF_density_matrix_ao_beta (i,j) +&
|
|
||||||
mo_coef(i,l2) * mo_coef(j,l2)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do k=elec_beta_num+1,elec_alpha_num
|
|
||||||
l1 = mo_occ(k,1)
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num
|
|
||||||
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
|
|
||||||
mo_coef(i,l1) * mo_coef(j,l1)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate(mo_occ)
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
||||||
@ -48,40 +29,13 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Density matrix in the AO basis
|
! Density matrix in the AO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,l1,l2
|
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
||||||
integer, allocatable :: mo_occ(:,:)
|
if (elec_alpha_num== elec_beta_num) then
|
||||||
|
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
|
||||||
|
else
|
||||||
|
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
|
||||||
|
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
|
||||||
|
endif
|
||||||
|
|
||||||
allocate ( mo_occ(elec_alpha_num,2) )
|
|
||||||
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
|
|
||||||
ASSERT ( j==elec_alpha_num )
|
|
||||||
|
|
||||||
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
|
|
||||||
ASSERT ( j==elec_beta_num )
|
|
||||||
|
|
||||||
do j=1,ao_num
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num_align
|
|
||||||
HF_density_matrix_ao(i,j) = 0.d0
|
|
||||||
enddo
|
|
||||||
do k=1,elec_beta_num
|
|
||||||
l1 = mo_occ(k,1)
|
|
||||||
l2 = mo_occ(k,2)
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num
|
|
||||||
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
|
|
||||||
mo_coef(i,l1) * mo_coef(j,l1) + &
|
|
||||||
mo_coef(i,l2) * mo_coef(j,l2)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do k=elec_beta_num+1,elec_alpha_num
|
|
||||||
l1 = mo_occ(k,1)
|
|
||||||
!DIR$ VECTOR ALIGNED
|
|
||||||
do i=1,ao_num
|
|
||||||
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
|
|
||||||
mo_coef(i,l1) * mo_coef(j,l1)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate(mo_occ)
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -32,6 +32,9 @@ Documentation
|
|||||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
|
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
|
||||||
Fock matrix on the MO basis
|
Fock matrix on the MO basis
|
||||||
|
|
||||||
|
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L220>`_
|
||||||
|
Fock matrix in AO basis set
|
||||||
|
|
||||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
@ -71,14 +74,35 @@ Documentation
|
|||||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
|
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
|
||||||
Hartree-Fock energy
|
Hartree-Fock energy
|
||||||
|
|
||||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_
|
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||||
Density matrix in the AO basis
|
Density matrix in the AO basis
|
||||||
|
|
||||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||||
Alpha and Beta density matrix in the AO basis
|
Alpha density matrix in the AO basis
|
||||||
|
|
||||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_
|
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||||
Alpha and Beta density matrix in the AO basis
|
Beta density matrix in the AO basis
|
||||||
|
|
||||||
|
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L31>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L19>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
|
||||||
|
Number of the current SCF iteration
|
||||||
|
|
||||||
|
`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L9>`_
|
||||||
|
Density matrices at every SCF iteration
|
||||||
|
|
||||||
|
`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L10>`_
|
||||||
|
Density matrices at every SCF iteration
|
||||||
|
|
||||||
|
`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L64>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L89>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||||
Diagonal Fock matrix in the MO basis
|
Diagonal Fock matrix in the MO basis
|
||||||
@ -86,13 +110,16 @@ Documentation
|
|||||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||||
Diagonal Fock matrix in the MO basis
|
Diagonal Fock matrix in the MO basis
|
||||||
|
|
||||||
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
|
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L7>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
|
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L2>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L39>`_
|
||||||
If True, compute integrals on the fly
|
If True, compute integrals on the fly
|
||||||
|
|
||||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_
|
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L21>`_
|
||||||
Maximum number of SCF iterations
|
Maximum number of SCF iterations
|
||||||
|
|
||||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
|
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
|
||||||
|
108
src/Hartree_Fock/SCF.irp.f
Normal file
108
src/Hartree_Fock/SCF.irp.f
Normal file
@ -0,0 +1,108 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, it_scf ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of the current SCF iteration
|
||||||
|
END_DOC
|
||||||
|
it_scf = 0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Density matrices at every SCF iteration
|
||||||
|
END_DOC
|
||||||
|
SCF_density_matrices = 0.d0
|
||||||
|
SCF_energies = 0.d0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine insert_new_SCF_density_matrix
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
|
||||||
|
SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SCF_energies(it_scf) = HF_energy
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: LDFMO ! size(FMO,1)
|
||||||
|
integer, intent(in) :: LDFAO ! size(FAO,1)
|
||||||
|
double precision, intent(in) :: FMO(LDFMO,*)
|
||||||
|
double precision, intent(out) :: FAO(LDFAO,*)
|
||||||
|
|
||||||
|
double precision, allocatable :: T(:,:), M(:,:)
|
||||||
|
! F_ao = S C F_mo C^t S
|
||||||
|
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
||||||
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
|
ao_overlap, size(ao_overlap,1), &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
0.d0, &
|
||||||
|
M, size(M,1))
|
||||||
|
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
|
M, size(M,1), &
|
||||||
|
FMO, size(FMO,1), &
|
||||||
|
0.d0, &
|
||||||
|
T, size(T,1))
|
||||||
|
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||||
|
T, size(T,1), &
|
||||||
|
mo_coef, size(mo_coef,1), &
|
||||||
|
0.d0, &
|
||||||
|
M, size(M,1))
|
||||||
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||||
|
M, size(M,1), &
|
||||||
|
ao_overlap, size(ao_overlap,1), &
|
||||||
|
0.d0, &
|
||||||
|
FAO, size(FAO,1))
|
||||||
|
deallocate(T,M)
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine SCF_interpolation_step
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: c
|
||||||
|
|
||||||
|
if (it_scf == 1) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
call random_number(c)
|
||||||
|
c = c*0.5d0
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
HF_density_matrix_ao_alpha(i,j) = c*SCF_density_matrices(i,j,1,it_scf-1)+SCF_density_matrices(i,j,1,it_scf) * (1.d0 - c)
|
||||||
|
HF_density_matrix_ao_beta (i,j) = c*SCF_density_matrices(i,j,2,it_scf-1)+SCF_density_matrices(i,j,2,it_scf) * (1.d0 - c)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||||
|
|
||||||
|
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1),&
|
||||||
|
! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
|
||||||
|
! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1),&
|
||||||
|
! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
|
||||||
|
! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine scf_iterations
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
do i=1,n_it_scf_max
|
||||||
|
it_scf += 1
|
||||||
|
SOFT_TOUCH it_scf
|
||||||
|
mo_coef = eigenvectors_Fock_matrix_mo
|
||||||
|
TOUCH mo_coef
|
||||||
|
call insert_new_SCF_density_matrix
|
||||||
|
print *, HF_energy
|
||||||
|
if (SCF_energies(it_scf)>SCF_energies(it_scf-1)) then
|
||||||
|
call SCF_interpolation_step
|
||||||
|
endif
|
||||||
|
if (it_scf>1 ) then
|
||||||
|
if (dabs(SCF_energies(it_scf)-SCF_energies(it_scf-1)) < thresh_SCF) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
@ -5,16 +5,52 @@
|
|||||||
! Diagonal Fock matrix in the MO basis
|
! Diagonal Fock matrix in the MO basis
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
double precision, allocatable :: R(:,:)
|
integer :: i,j
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R
|
integer :: liwork, lwork, n, info
|
||||||
|
integer, allocatable :: iwork(:)
|
||||||
|
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
||||||
|
|
||||||
allocate(R(mo_tot_num_align,mo_tot_num))
|
allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
S(i,j) = ao_overlap(i,j)
|
||||||
|
F(i,j) = Fock_matrix_ao(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),&
|
n = ao_num
|
||||||
mo_tot_num)
|
lwork = 1+6*n + 2*n*n
|
||||||
|
liwork = 3 + 5*n
|
||||||
|
|
||||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),&
|
allocate(work(lwork), iwork(liwork) )
|
||||||
R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1))
|
|
||||||
deallocate(R)
|
lwork = -1
|
||||||
|
liwork = -1
|
||||||
|
call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
|
||||||
|
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||||
|
|
||||||
|
if (info /= 0) then
|
||||||
|
print *, irp_here//' failed'
|
||||||
|
stop 1
|
||||||
|
endif
|
||||||
|
lwork = int(work(1))
|
||||||
|
liwork = iwork(1)
|
||||||
|
deallocate(work,iwork)
|
||||||
|
allocate(work(lwork), iwork(liwork) )
|
||||||
|
|
||||||
|
call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
|
||||||
|
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||||
|
|
||||||
|
if (info /= 0) then
|
||||||
|
print *, irp_here//' failed'
|
||||||
|
stop 1
|
||||||
|
endif
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(work, iwork, F, S)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -1,35 +1,21 @@
|
|||||||
program scf_iteration
|
|
||||||
|
program scf
|
||||||
|
call orthonormalize_mos
|
||||||
|
call run
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine run
|
||||||
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
||||||
double precision :: E0
|
double precision :: E0
|
||||||
integer :: i_it
|
integer :: i_it, i, j, k
|
||||||
|
|
||||||
E0 = HF_energy
|
E0 = HF_energy
|
||||||
i_it = 0
|
|
||||||
n_it_scf_max = 10
|
|
||||||
SCF_energy_before = huge(1.d0)
|
|
||||||
SCF_energy_after = E0
|
|
||||||
print *, E0
|
|
||||||
mo_label = "Canonical"
|
|
||||||
thresh_SCF = 1.d-10
|
|
||||||
do while (i_it < 40 .and. dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
|
|
||||||
SCF_energy_before = SCF_energy_after
|
|
||||||
mo_coef = eigenvectors_Fock_matrix_mo
|
|
||||||
TOUCH mo_coef mo_label
|
|
||||||
call clear_mo_map
|
|
||||||
SCF_energy_after = HF_energy
|
|
||||||
print*,SCF_energy_after, dabs(SCF_energy_before - SCF_energy_after)
|
|
||||||
i_it +=1
|
|
||||||
if(i_it > n_it_scf_max)exit
|
|
||||||
enddo
|
|
||||||
|
|
||||||
if (i_it >= n_it_scf_max) then
|
thresh_SCF = 1.d-10
|
||||||
stop 'Failed'
|
call damping_SCF
|
||||||
endif
|
|
||||||
if (SCF_energy_after - E0 > thresh_SCF) then
|
|
||||||
stop 'Failed'
|
|
||||||
endif
|
|
||||||
mo_label = "Canonical"
|
mo_label = "Canonical"
|
||||||
TOUCH mo_label mo_coef
|
TOUCH mo_label mo_coef
|
||||||
call save_mos
|
call save_mos
|
||||||
|
@ -22,19 +22,19 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L/subroutine h_core_guess/;">`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]/;">`_
|
||||||
matrix of the coefficients of the mos generated by the
|
matrix of the coefficients of the mos generated by the
|
||||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||||
|
|
||||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]/;">`_
|
||||||
overlap matrix of the ao_ortho_lowdin
|
overlap matrix of the ao_ortho_lowdin
|
||||||
supposed to be the Identity
|
supposed to be the Identity
|
||||||
|
|
||||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
|
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
@ -1 +1 @@
|
|||||||
AOs Ezfio_files Nuclei Output Utils
|
AOs Ezfio_files Nuclei Output Utils Electrons
|
||||||
|
@ -27,6 +27,7 @@ Needed Modules
|
|||||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -34,12 +35,19 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
|
||||||
|
Cholesky decomposition of MO Density matrix to
|
||||||
|
generate MOs
|
||||||
|
|
||||||
|
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
|
||||||
|
Density matrix in MO basis
|
||||||
|
|
||||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
|
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
|
||||||
Molecular orbital coefficients on AO basis set
|
Molecular orbital coefficients on AO basis set
|
||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||||
|
|
||||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L61>`_
|
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L60>`_
|
||||||
Molecular orbital coefficients on AO basis set
|
Molecular orbital coefficients on AO basis set
|
||||||
|
|
||||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
|
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
|
||||||
@ -47,13 +55,16 @@ Documentation
|
|||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||||
|
|
||||||
|
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L78>`_
|
||||||
|
MO occupation numbers
|
||||||
|
|
||||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
|
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
|
||||||
Total number of molecular orbitals and the size of the keys corresponding
|
Total number of molecular orbitals and the size of the keys corresponding
|
||||||
|
|
||||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
|
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
|
||||||
Aligned variable for dimensioning of arrays
|
Aligned variable for dimensioning of arrays
|
||||||
|
|
||||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L21>`_
|
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L22>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
||||||
|
80
src/MOs/cholesky_mo.irp.f
Normal file
80
src/MOs/cholesky_mo.irp.f
Normal file
@ -0,0 +1,80 @@
|
|||||||
|
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Cholesky decomposition of AO Density matrix to
|
||||||
|
! generate MOs
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: n,m, LDC, LDP
|
||||||
|
double precision, intent(in) :: P(LDP,n)
|
||||||
|
double precision, intent(out) :: C(LDC,m)
|
||||||
|
double precision, intent(in) :: tol_in
|
||||||
|
integer, intent(out) :: rank
|
||||||
|
|
||||||
|
integer :: info
|
||||||
|
integer :: i,k
|
||||||
|
integer :: ipiv(n)
|
||||||
|
double precision:: tol
|
||||||
|
double precision, allocatable :: W(:,:), work(:)
|
||||||
|
!DEC$ ATTRIBUTES ALIGN: 32 :: W
|
||||||
|
!DEC$ ATTRIBUTES ALIGN: 32 :: work
|
||||||
|
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
|
||||||
|
|
||||||
|
allocate(W(LDC,n),work(2*n))
|
||||||
|
tol=tol_in
|
||||||
|
|
||||||
|
info = 0
|
||||||
|
do i=1,n
|
||||||
|
do k=1,i
|
||||||
|
W(i,k) = P(i,k)
|
||||||
|
enddo
|
||||||
|
do k=i+1,n
|
||||||
|
W(i,k) = 0.
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
|
||||||
|
do i=1,n
|
||||||
|
do k=1,min(m,rank)
|
||||||
|
C(ipiv(i),k) = W(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(W,work)
|
||||||
|
end
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Density matrix in MO basis
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
mo_density_matrix = 0.d0
|
||||||
|
do k=1,mo_tot_num
|
||||||
|
if (mo_occ(k) == 0.d0) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
|
||||||
|
mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Density matrix in MO basis (virtual MOs)
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
mo_density_matrix_virtual = 0.d0
|
||||||
|
do k=1,mo_tot_num
|
||||||
|
do j=1,ao_num
|
||||||
|
do i=1,ao_num
|
||||||
|
mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
|
||||||
|
(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
@ -1,5 +1,7 @@
|
|||||||
mo_basis
|
mo_basis
|
||||||
|
ao_num integer
|
||||||
mo_tot_num integer
|
mo_tot_num integer
|
||||||
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
|
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
|
||||||
mo_label character*(64)
|
mo_label character*(64)
|
||||||
|
mo_occ double precision (mo_basis_mo_tot_num)
|
||||||
|
|
||||||
|
@ -75,3 +75,25 @@ BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! MO occupation numbers
|
||||||
|
END_DOC
|
||||||
|
PROVIDE ezfio_filename
|
||||||
|
logical :: exists
|
||||||
|
call ezfio_has_mo_basis_mo_occ(exists)
|
||||||
|
if (exists) then
|
||||||
|
call ezfio_get_mo_basis_mo_occ(mo_occ)
|
||||||
|
else
|
||||||
|
mo_occ = 0.d0
|
||||||
|
integer :: i
|
||||||
|
do i=1,elec_beta_num
|
||||||
|
mo_occ(i) = 2.d0
|
||||||
|
enddo
|
||||||
|
do i=elec_beta_num+1,elec_alpha_num
|
||||||
|
mo_occ(i) = 1.d0
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -14,6 +14,7 @@ subroutine save_mos
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_mo_basis_mo_coef(buffer)
|
call ezfio_set_mo_basis_mo_coef(buffer)
|
||||||
|
call ezfio_set_mo_basis_mo_occ(mo_occ)
|
||||||
deallocate (buffer)
|
deallocate (buffer)
|
||||||
|
|
||||||
end
|
end
|
||||||
@ -27,21 +28,31 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
|
|||||||
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
|
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
|
||||||
|
|
||||||
|
call write_time(output_mos)
|
||||||
if (m /= mo_tot_num) then
|
if (m /= mo_tot_num) then
|
||||||
print *, irp_here, ': Error : m/= mo_tot_num'
|
print *, irp_here, ': Error : m/= mo_tot_num'
|
||||||
|
stop 1
|
||||||
endif
|
endif
|
||||||
allocate(R(n,m))
|
allocate(R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m))
|
||||||
allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
|
|
||||||
mo_coef_new = mo_coef
|
mo_coef_new = mo_coef
|
||||||
|
|
||||||
call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
|
call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
|
||||||
integer :: i
|
integer :: i
|
||||||
|
write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
|
||||||
|
write (output_mos,'(A)'), ''
|
||||||
|
write (output_mos,'(A)'), 'Eigenvalues'
|
||||||
|
write (output_mos,'(A)'), '-----------'
|
||||||
|
write (output_mos,'(A)'), ''
|
||||||
|
write (output_mos,'(A)'), '======== ================'
|
||||||
do i = 1, m
|
do i = 1, m
|
||||||
print*,'eigvalues(i) = ',eigvalues(i)
|
write (output_mos,'(I8,X,F16.10)'), i,eigvalues(i)
|
||||||
enddo
|
enddo
|
||||||
|
write (output_mos,'(A)'), '======== ================'
|
||||||
|
write (output_mos,'(A)'), ''
|
||||||
|
|
||||||
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
|
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
|
||||||
deallocate(mo_coef_new,R,eigvalues)
|
deallocate(mo_coef_new,R,eigvalues)
|
||||||
|
call write_time(output_mos)
|
||||||
|
|
||||||
mo_label = label
|
mo_label = label
|
||||||
SOFT_TOUCH mo_coef mo_label
|
SOFT_TOUCH mo_coef mo_label
|
||||||
|
@ -1 +1 @@
|
|||||||
AOs Ezfio_files MOs Nuclei Output Utils
|
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
||||||
|
@ -5,6 +5,7 @@ Needed Modules
|
|||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||||
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
@ -82,7 +82,7 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L/subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various n_st states.
|
for the various n_st states.
|
||||||
@ -92,7 +92,7 @@ Documentation
|
|||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
||||||
.br
|
.br
|
||||||
|
|
||||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -102,7 +102,7 @@ Documentation
|
|||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||||
.br
|
.br
|
||||||
|
|
||||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_
|
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -112,20 +112,46 @@ Documentation
|
|||||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||||
.br
|
.br
|
||||||
|
|
||||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||||
|
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
|
.br
|
||||||
|
for the various N_st states,
|
||||||
|
.br
|
||||||
|
but with the correction in the denominator
|
||||||
|
.br
|
||||||
|
comming from the interaction of that determinant with all the others determinants
|
||||||
|
.br
|
||||||
|
that can be repeated by repeating all the double excitations
|
||||||
|
.br
|
||||||
|
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
|
||||||
|
.br
|
||||||
|
that could be repeated to this determinant.
|
||||||
|
.br
|
||||||
|
In addition, for the perturbative energetic contribution you have the standard second order
|
||||||
|
.br
|
||||||
|
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
|
||||||
|
.br
|
||||||
|
and also the purely projected contribution
|
||||||
|
.br
|
||||||
|
H_pert_diag = <HF|H|det_pert> c_pert
|
||||||
|
|
||||||
|
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/double precision function repeat_all_e_corr(key_in)/;">`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &>`_
|
||||||
Fill the H_apply buffer with determiants for the selection
|
Fill the H_apply buffer with determiants for the selection
|
||||||
|
|
||||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_
|
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine remove_small_contributions/;">`_
|
||||||
Remove determinants with small contributions. N_states is assumed to be
|
Remove determinants with small contributions. N_states is assumed to be
|
||||||
provided.
|
provided.
|
||||||
|
|
||||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
|
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/BEGIN_PROVIDER [ double precision, selection_criterion ]/;">`_
|
||||||
Threshold to select determinants. Set by selection routines.
|
Threshold to select determinants. Set by selection routines.
|
||||||
|
|
||||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_
|
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_factor ]/;">`_
|
||||||
Threshold to select determinants. Set by selection routines.
|
Threshold to select determinants. Set by selection routines.
|
||||||
|
|
||||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
|
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_min ]/;">`_
|
||||||
Threshold to select determinants. Set by selection routines.
|
Threshold to select determinants. Set by selection routines.
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user