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svn-origin-rev: 16770
This commit is contained in:
Patrick Seewald 2016-04-01 20:10:47 +00:00
parent 21f5783c6b
commit 0cf264ff92
111 changed files with 1866 additions and 1521 deletions
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5
src/admm_methods.F
View file

@ -1316,8 +1316,9 @@ CONTAINS
IF (dft_control%nspins == 2) THEN
CALL calc_spin_dep_aux_exch_ener(qs_env=qs_env, admm_env=admm_env, ener_k_ispin=ener_k(ispin), &
ener_x_ispin=ener_x(ispin), ispin=ispin)
admm_env%lambda_merlot(ispin) = (trace_tmp+2.0_dp/3.0_dp*((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*ener_x(ispin)- &
((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*trace_tmp_two)/(admm_env%n_large_basis(ispin))
admm_env%lambda_merlot(ispin) = &
(trace_tmp+2.0_dp/3.0_dp*((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*ener_x(ispin)- &
((admm_env%gsi(ispin))**(2.0_dp/3.0_dp))*trace_tmp_two)/(admm_env%n_large_basis(ispin))
ELSE
admm_env%lambda_merlot(ispin) = (trace_tmp+(admm_env%gsi(ispin))**(2.0_dp/3.0_dp)* &

5
src/atom_basis.F
View file

@ -377,8 +377,9 @@ CONTAINS
DO kb = 1, basis%nbas(lb)
ja = ibptr(ka, la)
jb = ibptr(kb, lb)
smat(ja:ja+nna-1, jb:jb+nnb-1) = smat(ja:ja+nna-1, jb:jb+nnb-1)+ &
sab(1:nna, 1:nnb)*basis%cm(ia, ka, la)*basis%cm(ib, kb, lb)
smat(ja:ja+nna-1, jb:jb+nnb-1) = &
smat(ja:ja+nna-1, jb:jb+nnb-1)+ &
sab(1:nna, 1:nnb)*basis%cm(ia, ka, la)*basis%cm(ib, kb, lb)
END DO
END DO
END IF

21
src/atom_fit.F
View file

@ -757,7 +757,8 @@ CONTAINS
ELSE
WRITE (pc1, "(I2)") NINT(peig)
END IF
CALL atom_orbital_charge(charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
CALL atom_orbital_charge( &
charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
drho = charge-atom%orbitals%refchg(k, l, 1)
pchg = pval(2, k, l, j, i)/afun*100._dp
IF (pval(6, k, l, j, i) > 0.5_dp) THEN
@ -776,7 +777,8 @@ CONTAINS
ELSE
WRITE (pc1, "(I2)") NINT(peig)
END IF
CALL atom_orbital_charge(charge, atom%orbitals%wfnb(:, k, l), atom%orbitals%rcmax(k, l, 2), l, atom%basis)
CALL atom_orbital_charge( &
charge, atom%orbitals%wfnb(:, k, l), atom%orbitals%rcmax(k, l, 2), l, atom%basis)
drho = charge-atom%orbitals%refchg(k, l, 2)
pchg = pval(4, k, l, j, i)/afun*100._dp
IF (pval(8, k, l, j, i) > 0.5_dp) THEN
@ -881,7 +883,8 @@ CONTAINS
ELSE
WRITE (pc1, "(I2)") NINT(peig)
END IF
CALL atom_orbital_charge(charge, atom%orbitals%wfn(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
CALL atom_orbital_charge( &
charge, atom%orbitals%wfn(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
drho = charge-atom%orbitals%refchg(k, l, 1)
pchg = pval(2, k, l, j, i)/afun*100._dp
IF (pval(6, k, l, j, i) > 0.5_dp) THEN
@ -916,7 +919,8 @@ CONTAINS
ELSE
WRITE (pc1, "(I2)") NINT(peig)
END IF
CALL atom_orbital_charge(charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
CALL atom_orbital_charge( &
charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis)
drho = charge-atom%orbitals%refchg(k, l, 1)
pchg = pval(2, k, l, j, i)/afun*100._dp
IF (pval(6, k, l, j, i) > 0.5_dp) THEN
@ -935,7 +939,8 @@ CONTAINS
ELSE
WRITE (pc1, "(I2)") NINT(peig)
END IF
CALL atom_orbital_charge(charge, atom%orbitals%wfnb(:, k, l), atom%orbitals%rcmax(k, l, 2), l, atom%basis)
CALL atom_orbital_charge( &
charge, atom%orbitals%wfnb(:, k, l), atom%orbitals%rcmax(k, l, 2), l, atom%basis)
drho = charge-atom%orbitals%refchg(k, l, 2)
pchg = pval(4, k, l, j, i)/afun*100._dp
IF (pval(8, k, l, j, i) > 0.5_dp) THEN
@ -952,10 +957,12 @@ CONTAINS
DO k = 1, np
CALL atom_wfnr0(pv, atom%orbitals%wfna(:, k, 0), atom%basis)
pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun*100._dp
WRITE (iunit, '(" s-states"," N=",I5,T35,"Alpha Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') k, pv, NINT(pchg)
WRITE (iunit, '(" s-states"," N=",I5,T35,"Alpha Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') &
k, pv, NINT(pchg)
CALL atom_wfnr0(pv, atom%orbitals%wfnb(:, k, 0), atom%basis)
pchg = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv/afun*100._dp
WRITE (iunit, '(" s-states"," N=",I5,T36,"Beta Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') k, pv, NINT(pchg)
WRITE (iunit, '(" s-states"," N=",I5,T36,"Beta Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') &
k, pv, NINT(pchg)
END DO
END IF
END IF

10
src/atom_kind_orbitals.F
View file

@ -341,8 +341,9 @@ CONTAINS
basis%bf(k, j, l) = basis%bf(k, j, l)+rk**l*ear*basis%cm(i, j, l)
basis%dbf(k, j, l) = basis%dbf(k, j, l) &
+(REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+(REAL(l*(l-1), dp)*rk**(l-2)- &
2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+ &
(REAL(l*(l-1), dp)*rk**(l-2)-2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))* &
ear*basis%cm(i, j, l)
END DO
END DO
END DO
@ -1077,8 +1078,9 @@ CONTAINS
basis%bf(k, j, l) = basis%bf(k, j, l)+rk**l*ear*basis%cm(i, j, l)
basis%dbf(k, j, l) = basis%dbf(k, j, l) &
+(REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+(REAL(l*(l-1), dp)*rk**(l-2)- &
2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+ &
(REAL(l*(l-1), dp)*rk**(l-2)-2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))* &
ear*basis%cm(i, j, l)
END DO
END DO
END DO

10
src/atom_types.F
View file

@ -564,8 +564,9 @@ CONTAINS
basis%bf(k, j, l) = basis%bf(k, j, l)+rk**l*ear*basis%cm(i, j, l)
basis%dbf(k, j, l) = basis%dbf(k, j, l) &
+(REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+(REAL(l*(l-1), dp)*rk**(l-2)- &
2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear*basis%cm(i, j, l)
basis%ddbf(k, j, l) = basis%ddbf(k, j, l)+ &
(REAL(l*(l-1), dp)*rk**(l-2)-2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))* &
ear*basis%cm(i, j, l)
END DO
END DO
END DO
@ -782,8 +783,9 @@ CONTAINS
gbasis%bf(k, j, l) = gbasis%bf(k, j, l)+rk**l*ear*gbasis%cm(i, j, l)
gbasis%dbf(k, j, l) = gbasis%dbf(k, j, l) &
+(REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear*gbasis%cm(i, j, l)
gbasis%ddbf(k, j, l) = gbasis%ddbf(k, j, l)+(REAL(l*(l-1), dp)*rk**(l-2)- &
2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear*gbasis%cm(i, j, l)
gbasis%ddbf(k, j, l) = gbasis%ddbf(k, j, l)+ &
(REAL(l*(l-1), dp)*rk**(l-2)-2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))* &
ear*gbasis%cm(i, j, l)
END DO
END DO
END DO

10
src/colvar_methods.F
View file

@ -4271,8 +4271,8 @@ CONTAINS
DO i = 1, ncolv
DO j = 1, colvar%reaction_path_param%colvar_p(i)%colvar%n_atom_s
ii = ii+1
fi(:, ii) = colvar%reaction_path_param%colvar_p(i)%colvar%dsdr(:, j)*lambda*(ds1(i, 1) &
/s1(2)/REAL(nconf-1, dp)-colvar%ss*ds1(i, 2)/s1(2))*2.0_dp
fi(:, ii) = colvar%reaction_path_param%colvar_p(i)%colvar%dsdr(:, j)*lambda* &
(ds1(i, 1)/s1(2)/REAL(nconf-1, dp)-colvar%ss*ds1(i, 2)/s1(2))*2.0_dp
END DO
END DO
@ -5128,7 +5128,8 @@ CONTAINS
CALL rmsd3(my_particles, r, r0(:, 1), output_unit=-1, weights=weights, my_val=rmsd(1), rotate=.FALSE., drmsd3=drmsd(:, :, 1))
IF (nframes == 2) THEN
CALL rmsd3(my_particles, r, r0(:, 2), output_unit=-1, weights=weights, my_val=rmsd(2), rotate=.FALSE., drmsd3=drmsd(:, :, 2))
CALL rmsd3(my_particles, r, r0(:, 2), output_unit=-1, weights=weights, &
my_val=rmsd(2), rotate=.FALSE., drmsd3=drmsd(:, :, 2))
f1 = 1.0_dp/(rmsd(1)+rmsd(2))
! (rmsdA-rmsdB)/(rmsdA+rmsdB)
@ -5406,7 +5407,8 @@ CONTAINS
count1 = v_count+1
DO i = p_bounds(1, count1), p_bounds(2, count1)
gp(count1) = REAL(i, KIND=dp)*grid_sp(count1)
k = rec_eval_grid(iw1, ncol, f_vals, count1, gp, grid_sp, step_size, istart, iend, s1v, s1, p_bounds, lambda, ifunc, nconf)
k = rec_eval_grid(iw1, ncol, f_vals, count1, gp, grid_sp, step_size, &
istart, iend, s1v, s1, p_bounds, lambda, ifunc, nconf)
END DO
ELSE IF (v_count == ncol .AND. ifunc == 1) THEN
DO i = istart, iend

15
src/common/bibliography.F
View file

@ -95,7 +95,8 @@ CONTAINS
CALL add_reference(key=Ceriotti2012, ISI_record=s2a( &
"AU Ceriotti, M", &
" Manolopoulos, D", &
"TI Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
"TI Efficient First-Principles Calculation of the Quantum "// &
"Kinetic Energy and Momentum Distribution of Nuclei", &
"SO PHYSICAL REVIEW LETTERS", &
"PY 2012", &
"VL 109", &
@ -127,7 +128,8 @@ CONTAINS
" Norskov, J", &
" Bligaard, T", &
" Jacobsen, K", &
"TI Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation", &
"TI Density functionals for surface science: Exchange-correlation "// &
"model development with Bayesian error estimation", &
"SO PHYSICAL REVIEW B", &
"PY 2012", &
"VL 85", &
@ -1809,7 +1811,8 @@ CONTAINS
"AU Chang, DT", &
" Schenter, GK", &
" Garrett, BC ", &
"TI Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters", &
"TI Self-consistent polarization neglect of diatomic differential overlap: "// &
"Applications to water clusters", &
"SO JOURNAL OF CHEMICAL PHYSICS", &
"SN 0021-9606", &
"PD APR 28", &
@ -1903,7 +1906,8 @@ CONTAINS
CALL add_reference(key=Kolafa2004, ISI_record=s2a( &
"AU Kolafa, J", &
"TI Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules", &
"TI Time-reversible always stable predictor-corrector method for "// &
"molecular dynamics of polarizable molecules", &
"SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
"SN 0192-8651", &
"J9 J COMPUT CHEM", &
@ -2711,7 +2715,8 @@ CONTAINS
"AF Khaliullin, Rustam Z.", &
" Bell, Alexis T.", &
" Head-Gordon, Martin", &
"TI Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals", &
"TI Analysis of charge transfer effects in molecular complexes "// &
"based on absolutely localized molecular orbitals", &
"SO Journal of Chemical Physics", &
"SN 0021-9606", &
"PY 2008", &

15
src/core_ae.F
View file

@ -470,12 +470,15 @@ CONTAINS
fa(3) = fa(3)-pab(icoa, icob)*(-zax2*habd(icap3+icax, icob)+ &
REAL(la(3), KIND=dp)*habd(icam3+icax, icob))
fb(1) = fb(1)-pab(icoa, icob)*(-zbx2*(habd(icap1+icax, icob)- &
rab(1)*habd(ic_a+icax, icob))+REAL(lb(1), KIND=dp)*habd(ic_a+icax, icbm1+icbx))
fb(2) = fb(2)-pab(icoa, icob)*(-zbx2*(habd(icap2+icax, icob)- &
rab(2)*habd(ic_a+icax, icob))+REAL(lb(2), KIND=dp)*habd(ic_a+icax, icbm2+icbx))
fb(3) = fb(3)-pab(icoa, icob)*(-zbx2*(habd(icap3+icax, icob)- &
rab(3)*habd(ic_a+icax, icob))+REAL(lb(3), KIND=dp)*habd(ic_a+icax, icbm3+icbx))
fb(1) = fb(1)-pab(icoa, icob)*( &
-zbx2*(habd(icap1+icax, icob)-rab(1)*habd(ic_a+icax, icob))+ &
REAL(lb(1), KIND=dp)*habd(ic_a+icax, icbm1+icbx))
fb(2) = fb(2)-pab(icoa, icob)*( &
-zbx2*(habd(icap2+icax, icob)-rab(2)*habd(ic_a+icax, icob))+ &
REAL(lb(2), KIND=dp)*habd(ic_a+icax, icbm2+icbx))
fb(3) = fb(3)-pab(icoa, icob)*( &
-zbx2*(habd(icap3+icax, icob)-rab(3)*habd(ic_a+icax, icob))+ &
REAL(lb(3), KIND=dp)*habd(ic_a+icax, icbm3+icbx))
END DO ! ic_b
END DO ! ic_a

3
src/cp_dbcsr_operations.F
View file

@ -1349,7 +1349,8 @@ CONTAINS
row_blk_size_tmp => row_blk_size
col_blk_size_tmp => col_blk_size
CALL cp_dbcsr_create(bc_mat, "Block-cyclic"//cp_dbcsr_name(matrix), bc_dist, &
dbcsr_type_no_symmetry, row_blk_size_tmp, col_blk_size_tmp, nze=0, data_type=cp_dbcsr_get_data_type(matrix), &
dbcsr_type_no_symmetry, row_blk_size_tmp, col_blk_size_tmp, &
nze=0, data_type=cp_dbcsr_get_data_type(matrix), &
reuse_arrays=.TRUE.)
CALL dbcsr_distribution_release(bc_dist)
CALL cp_dbcsr_complete_redistribute(matrix, bc_mat)

3
src/cp_ddapc_types.F
View file

@ -340,7 +340,8 @@ CONTAINS
grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
coeff=cp_ddapc_ewald%coeff_qm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
param_section=multipole_section, tag="ddapc", para_env=para_env, print_section=grid_print_section)
param_section=multipole_section, tag="ddapc", &
para_env=para_env, print_section=grid_print_section)
DEALLOCATE (LG)
DEALLOCATE (gx)
DEALLOCATE (gy)

3
src/cp_ddapc_util.F
View file

@ -420,7 +420,8 @@ CONTAINS
!NB just returns rows, since dAm is symmetric, and missing columns can be
!NB reconstructed with a simple transpose, as below
CALL build_der_A_matrix_rows(dAm, cp_ddapc_env%gfunc, cp_ddapc_env%w, &
particle_set, radii, rho_tot_g, gcut, iparticle0, nparticles, g_dot_rvec_sin, g_dot_rvec_cos)
particle_set, radii, rho_tot_g, gcut, iparticle0, &
nparticles, g_dot_rvec_sin, g_dot_rvec_cos)
!NB no more reduction of dbv and dAm - instead we go through with each node's contribution
!NB and reduce resulting charges/forces once, at the end. Intermediate speedup can be
!NB had by reducing dqv after the inner loop, and then other routines don't need to know

3
src/dbcsr/dbcsr_performance_multiply.F
View file

@ -647,7 +647,8 @@ CONTAINS
", ", dbcsr_get_matrix_type(m_b), &
", ", dbcsr_get_matrix_type(m_c), &
")"
WRITE (io_unit, '(T4,3(A,I6,A,I6),A)') "matrix sizes A(", r_a, " x", c_a, "), B(", r_b, " x", c_b, ") and C(", r_c, " x", c_c, ")"
WRITE (io_unit, '(T4,3(A,I6,A,I6),A)') &
"matrix sizes A(", r_a, " x", c_a, "), B(", r_b, " x", c_b, ") and C(", r_c, " x", c_c, ")"
WRITE (io_unit, '(T4,A,I5)') 'numnodes = ', numnodes
WRITE (io_unit, '(T4,A,I5)') 'nthreads = ', nthreads
WRITE (io_unit, '(T4,A,E26.15)') 'checksum(A) = ', chksum_a

12
src/dbcsr/ops/dbcsr_io.F
View file

@ -316,13 +316,15 @@ CONTAINS
DO r = 1, rows
IF (.NOT. t) THEN
IF (PRESENT(variable_name)) THEN
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') &
variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
ELSE
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') 'a(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
ENDIF
ELSE
IF (PRESENT(variable_name)) THEN
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') &
variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
ELSE
WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') 'a(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
ENDIF
@ -372,13 +374,15 @@ CONTAINS
DO r = 1, rows
IF (.NOT. t) THEN
IF (PRESENT(variable_name)) THEN
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') &
variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
ELSE
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') 'a(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix(r+(c-1)*rows), ';'
ENDIF
ELSE
IF (PRESENT(variable_name)) THEN
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') &
variable_name//'(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
ELSE
WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') 'a(', r+r_offset-1, ',', c+c_offset-1, ')=', matrix((r-1)*cols+c), ';'
ENDIF

8
src/distribution_methods.F
View file

@ -226,8 +226,8 @@ CONTAINS
DO imolecule = 1, nmolecule
IF (has_prev_subsys_info) THEN
DO imolecule_prev_kind = 1, SIZE(prev_molecule_kind_set)
IF (ANY(prev_local_molecules%list(imolecule_prev_kind)%array(1:prev_local_molecules%n_el(imolecule_prev_kind)) == &
molecule_list(imolecule))) THEN
IF (ANY(prev_local_molecules%list(imolecule_prev_kind)%array( &
1:prev_local_molecules%n_el(imolecule_prev_kind)) == molecule_list(imolecule))) THEN
! molecule used to be local
nmolecule_local(imolecule_kind) = nmolecule_local(imolecule_kind)+1
ENDIF
@ -274,8 +274,8 @@ CONTAINS
is_local = .FALSE.
IF (has_prev_subsys_info) THEN
DO imolecule_prev_kind = 1, SIZE(prev_molecule_kind_set)
IF (ANY(prev_local_molecules%list(imolecule_prev_kind)%array(1:prev_local_molecules%n_el(imolecule_prev_kind)) == &
molecule_list(imolecule))) THEN
IF (ANY(prev_local_molecules%list(imolecule_prev_kind)%array( &
1:prev_local_molecules%n_el(imolecule_prev_kind)) == molecule_list(imolecule))) THEN
is_local = .TRUE.
END IF
END DO

12
src/dm_ls_chebyshev.F
View file

@ -200,7 +200,8 @@ CONTAINS
! find largest and smallest eigenvalues
CALL cp_dbcsr_arnoldi_extremal(matrix_F, max_ev, min_ev, converged=converged, max_iter=ls_scf_env%max_iter_lanczos, &
threshold=ls_scf_env%eps_lanczos) !Lanczos algorithm to calculate eigenvalue
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,2F16.8,A,L2)') "smallest largest eigenvalue", min_ev, max_ev, " converged ", converged
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,2F16.8,A,L2)') &
"smallest largest eigenvalue", min_ev, max_ev, " converged ", converged
IF (nwindow > 0) THEN
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-min_energy", ev1(:)
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,1000F16.8)') "requested interval-max_energy", ev2(:)
@ -266,8 +267,10 @@ CONTAINS
DO iwindow = 1, nwindow
CALL cp_dbcsr_copy(matrix_dummy1, matrix_tmp1)
CALL cp_dbcsr_copy(matrix_dummy2(iwindow), matrix_tmp2) !matrix_dummy2=
CALL cp_dbcsr_scale(matrix_dummy1, kernel_g(1)*aitchev_T(1, iwindow)) !first term of chebyshev poly(matrix)
CALL cp_dbcsr_scale(matrix_dummy2(iwindow), 2.0_dp*kernel_g(2)*aitchev_T(2, iwindow)) !second term of chebyshev poly(matrix)
!first term of chebyshev poly(matrix)
CALL cp_dbcsr_scale(matrix_dummy1, kernel_g(1)*aitchev_T(1, iwindow))
!second term of chebyshev poly(matrix)
CALL cp_dbcsr_scale(matrix_dummy2(iwindow), 2.0_dp*kernel_g(2)*aitchev_T(2, iwindow))
CALL cp_dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
END DO
@ -285,7 +288,8 @@ CONTAINS
DO iwindow = 1, nwindow
CALL cp_dbcsr_copy(matrix_dummy1, matrix_tmp2)
CALL cp_dbcsr_scale(matrix_dummy1, 2.0_dp*kernel_g(icheb+1)*aitchev_T(icheb+1, iwindow)) !second term of chebyshev poly(matrix)
!second term of chebyshev poly(matrix)
CALL cp_dbcsr_scale(matrix_dummy1, 2.0_dp*kernel_g(icheb+1)*aitchev_T(icheb+1, iwindow))
CALL cp_dbcsr_add(matrix_dummy2(iwindow), matrix_dummy1, 1.0_dp, 1.0_dp)
CALL cp_dbcsr_trace(matrix_dummy2(iwindow), trace=trace_dm(iwindow)) !icheb+1 th coefficient

6
src/dm_ls_scf_methods.F
View file

@ -698,7 +698,8 @@ CONTAINS
gamma_values(i) = gam
IF (unit_nr > 0 .AND. .FALSE.) THEN
WRITE (unit_nr, *) "trace_fx", trace_fx, "trace_gx", trace_gx, "gam", gam, "frob_id", frob_id, "conv", ABS(frob_id/frob_x)
WRITE (unit_nr, *) "trace_fx", trace_fx, "trace_gx", trace_gx, "gam", gam, &
"frob_id", frob_id, "conv", ABS(frob_id/frob_x)
ENDIF
IF (do_dyn_threshold) THEN
@ -781,7 +782,8 @@ CONTAINS
mu_fa = evaluate_trs4_polynomial(mu_a, gamma_values, i-1)-0.5_dp
DO j = 1, 40
mu_c = 0.5*(mu_a+mu_b)
mu_fc = evaluate_trs4_polynomial(mu_c, gamma_values, i-1)-0.5_dp ! i-1 because in the last iteration, only convergence is checked
! i-1 because in the last iteration, only convergence is checked
mu_fc = evaluate_trs4_polynomial(mu_c, gamma_values, i-1)-0.5_dp
IF (ABS(mu_fc) < 1.0E-6_dp .OR. (mu_b-mu_a)/2 < 1.0E-6_dp) EXIT !TODO: define threshold values
IF (mu_fc*mu_fa > 0) THEN

20
src/emd/rt_make_propagators.F
View file

@ -301,23 +301,27 @@ CONTAINS
prefac = -0.5_dp*dt
CALL cp_dbcsr_scale(exp_H_old(im)%matrix, prefac)
IF (.NOT. rtp%do_hfx .AND. rtp_control%fixed_ions) THEN
CALL bch_expansion_imaginary_propagator(exp_H_old(im)%matrix, &
rho_next(re)%matrix, rho_next(im)%matrix, rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
CALL bch_expansion_imaginary_propagator( &
exp_H_old(im)%matrix, rho_next(re)%matrix, rho_next(im)%matrix, &
rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
ELSE
CALL cp_dbcsr_scale(exp_H_old(re)%matrix, prefac)
CALL bch_expansion_complex_propagator(exp_H_old(re)%matrix, exp_H_old(im)%matrix, &
rho_next(re)%matrix, rho_next(im)%matrix, rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
CALL bch_expansion_complex_propagator( &
exp_H_old(re)%matrix, exp_H_old(im)%matrix, rho_next(re)%matrix, rho_next(im)%matrix, &
rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
ENDIF
END IF
END IF
CALL cp_dbcsr_copy(rho_new(re)%matrix, rho_next(re)%matrix)
CALL cp_dbcsr_copy(rho_new(im)%matrix, rho_next(im)%matrix)
IF (.NOT. rtp%do_hfx .AND. rtp_control%fixed_ions) THEN
CALL bch_expansion_imaginary_propagator(propagator_matrix(im)%matrix, &
rho_new(re)%matrix, rho_new(im)%matrix, rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
CALL bch_expansion_imaginary_propagator( &
propagator_matrix(im)%matrix, rho_new(re)%matrix, rho_new(im)%matrix, &
rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
ELSE
CALL bch_expansion_complex_propagator(propagator_matrix(re)%matrix, propagator_matrix(im)%matrix, &
rho_new(re)%matrix, rho_new(im)%matrix, rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
CALL bch_expansion_complex_propagator( &
propagator_matrix(re)%matrix, propagator_matrix(im)%matrix, rho_new(re)%matrix, rho_new(im)%matrix, &
rtp%filter_eps, rtp%filter_eps_small, rtp_control%eps_exp)
ENDIF
END DO

7
src/emd/rt_propagation_utils.F
View file

@ -290,9 +290,10 @@ CONTAINS
CALL cp_fm_get_info(mo_array(ispin)%mo_set%mo_coeff, ncol_global=ncol)
alpha = 1.0_dp
IF (SIZE(mo_array) == 1) alpha = 2*alpha
CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_old(re)%matrix, &
matrix_v=mo_array(ispin)%mo_set%mo_coeff, matrix_g=mo_array(ispin)%mo_set%mo_coeff, ncol=ncol, &
keep_sparsity=.FALSE., alpha=alpha)
CALL cp_dbcsr_plus_fm_fm_t( &
sparse_matrix=rho_old(re)%matrix, &
matrix_v=mo_array(ispin)%mo_set%mo_coeff, matrix_g=mo_array(ispin)%mo_set%mo_coeff, ncol=ncol, &
keep_sparsity=.FALSE., alpha=alpha)
END DO
DO i = 1, nspin
CALL cp_dbcsr_copy(rho_new(i)%matrix, rho_old(i)%matrix)

6
src/environment.F
View file

@ -766,9 +766,11 @@ CONTAINS
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Slab ", Slab, Slab_min, Slab_max, Slab_avr
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
"MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
SReclaimable_avr
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
"MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
MemLikelyFree_avr
WRITE (UNIT=output_unit, FMT='()')

4
src/et_coupling.F
View file

@ -656,8 +656,8 @@ CONTAINS
IF (iatom .NE. jatom) THEN
d_sum_Pm_dR(:, jatom) = d_sum_Pm_dR(:, jatom)+dP_i_dRj(:, iatom, jatom)
IF (is_constraint(iatom)) d_sum_const_dR(:, jatom) = d_sum_const_dR(:, jatom)+dP_i_dRj(:, iatom, jatom)* &
coefficients(iatom)
IF (is_constraint(iatom)) d_sum_const_dR(:, jatom) = &
d_sum_const_dR(:, jatom)+dP_i_dRj(:, iatom, jatom)*coefficients(iatom)
END IF
END DO
ELSE

3
src/ewalds_multipole.F
View file

@ -112,7 +112,8 @@ CONTAINS
! **************************************************************************************************
RECURSIVE SUBROUTINE ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, &
cell, particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, &
task, do_correction_bonded, do_forces, do_stress, do_efield, radii, charges, dipoles, &
task, do_correction_bonded, do_forces, do_stress, &
do_efield, radii, charges, dipoles, &
quadrupoles, forces_local, forces_glob, pv_local, pv_glob, efield0, efield1, &
efield2, iw, do_debug, atomic_kind_set, mm_section)
TYPE(ewald_environment_type), POINTER :: ewald_env

19
src/ewalds_multipole_debug.F
View file

@ -773,8 +773,9 @@ SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell,
e_neut = 0.0_dp
e_self = 0.0_dp
CALL ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, cell, particle_set, &
local_particles, energy_local, energy_glob, e_neut, e_self, task, .FALSE., .FALSE., .FALSE., &
.FALSE., radii, lcharges, dipoles, quadrupoles, iw=iw, do_debug=.FALSE.)
local_particles, energy_local, energy_glob, e_neut, e_self, &
task, .FALSE., .FALSE., .FALSE., .FALSE., radii, &
lcharges, dipoles, quadrupoles, iw=iw, do_debug=.FALSE.)
ene(k) = energy_local+energy_glob+e_neut+e_self
END DO
pot = (ene(2)-ene(1))/(2.0_dp*dq)
@ -807,9 +808,10 @@ SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell,
e_self = 0.0_dp
efield0 = 0.0_dp
CALL ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, cell, particle_set, &
local_particles, energy_local, energy_glob, e_neut, e_self, task, .FALSE., .TRUE., .TRUE., &
.TRUE., radii, charges, dipoles, quadrupoles, forces_local, forces_glob, pv_local, pv_glob, &
efield0, iw=iw, do_debug=.FALSE.)
local_particles, energy_local, energy_glob, e_neut, e_self, &
task, .FALSE., .TRUE., .TRUE., .TRUE., radii, &
charges, dipoles, quadrupoles, forces_local, forces_glob, &
pv_local, pv_glob, efield0, iw=iw, do_debug=.FALSE.)
ene(k) = efield0(i)
particle_set(i)%r(j) = coord(j)
END DO
@ -847,9 +849,10 @@ SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell,
e_self = 0.0_dp
efield1 = 0.0_dp
CALL ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, cell, particle_set, &
local_particles, energy_local, energy_glob, e_neut, e_self, task, .FALSE., .TRUE., .TRUE., &
.TRUE., radii, charges, dipoles, quadrupoles, forces_local, forces_glob, pv_local, pv_glob, &
efield1=efield1, iw=iw, do_debug=.FALSE.)
local_particles, energy_local, energy_glob, e_neut, e_self, &
task, .FALSE., .TRUE., .TRUE., .TRUE., radii, &
charges, dipoles, quadrupoles, forces_local, forces_glob, &
pv_local, pv_glob, efield1=efield1, iw=iw, do_debug=.FALSE.)
enev(:, k) = efield1(:, i)
particle_set(i)%r(j) = coord(j)
END DO

3
src/f77_interface.F
View file

@ -536,7 +536,8 @@ CONTAINS
!> f77_interface:create_force_env, f77_interface:destroy_force_env
! **************************************************************************************************
RECURSIVE SUBROUTINE create_force_env(new_env_id, input_declaration, input_path, &
output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
output_path, mpi_comm, output_unit, owns_out_unit, &
input, ierr, work_dir, initial_variables)
INTEGER, INTENT(out) :: new_env_id
TYPE(section_type), POINTER :: input_declaration
CHARACTER(len=*), INTENT(in) :: input_path

3
src/fist_force.F
View file

@ -1010,7 +1010,8 @@ CONTAINS
dipole_type = "[Non Periodic]"
DO i = 1, SIZE(particle_set)
atomic_kind => particle_set(i)%atomic_kind
ria = particle_set(i)%r(:) ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
ria = particle_set(i)%r(:)
CALL get_atomic_kind(atomic_kind=atomic_kind, qeff=q)
IF (ASSOCIATED(charges)) q = charges(i)
dipole = dipole-q*(ria-rcc)

3
src/force_fields_input.F
View file

@ -367,7 +367,8 @@ CONTAINS
END DO
CALL read_bends_section(inp_info%bend_kind, inp_info%bend_a, inp_info%bend_b, inp_info%bend_c, &
inp_info%bend_k, inp_info%bend_theta0, inp_info%bend_cb, &
inp_info%bend_r012, inp_info%bend_r032, inp_info%bend_kbs12, inp_info%bend_kbs32, inp_info%bend_kss, &
inp_info%bend_r012, inp_info%bend_r032, inp_info%bend_kbs12, &
inp_info%bend_kbs32, inp_info%bend_kss, &
inp_info%bend_legendre, tmp_section, ntot)
END IF
tmp_section => section_vals_get_subs_vals(ff_section, "BEND")

12
src/hfx_derivatives.F
View file

@ -1301,9 +1301,10 @@ CONTAINS
cartesian_estimate = SET_EXPONENT(1.0_dp, estimate_to_store_int+1)
IF (.NOT. buffer_overflow .AND. actual_x_data%memory_parameter%recalc_forces) THEN
IF (cartesian_estimate < eps_schwarz) THEN
CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
CALL hfx_add_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
END IF
END IF
@ -1447,8 +1448,9 @@ CONTAINS
IF (use_virial .AND. spherical_estimate_virial*pmax_entry >= eps_schwarz) THEN
DO coord = 1, 12
DO i = 1, 3
T2 => primitive_forces_virial(((i-1)*12+coord-1)*nsgfa(iset)*nsgfb(jset)*nsgfc(kset)*nsgfd(lset)+1: &
((i-1)*12+coord)*nsgfa(iset)*nsgfb(jset)*nsgfc(kset)*nsgfd(lset))
T2 => primitive_forces_virial( &
((i-1)*12+coord-1)*nsgfa(iset)*nsgfb(jset)*nsgfc(kset)*nsgfd(lset)+1: &
((i-1)*12+coord)*nsgfa(iset)*nsgfb(jset)*nsgfc(kset)*nsgfd(lset))
IF (with_mp2_density) THEN
CALL update_virial(nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
pbd_buf, pbc_buf, pad_buf, pac_buf, fac, &

99
src/hfx_energy_potential.F
View file

@ -1466,13 +1466,15 @@ CONTAINS
IF (.NOT. buffer_overflow .AND. .NOT. geometry_did_change) THEN
nints = current_counter
IF (.NOT. use_disk_storage) THEN
CALL hfx_get_single_cache_element(estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage)
CALL hfx_get_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage)
ELSE
CALL hfx_get_single_cache_element(estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
CALL hfx_get_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
END IF
spherical_estimate = SET_EXPONENT(1.0_dp, estimate_to_store_int+1)
IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
@ -1550,13 +1552,15 @@ CONTAINS
IF (.NOT. buffer_overflow .AND. geometry_did_change) THEN
IF (cartesian_estimate < eps_schwarz) THEN
IF (.NOT. use_disk_storage) THEN
CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
CALL hfx_add_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
ELSE
CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
CALL hfx_add_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
END IF
END IF
END IF
@ -1575,13 +1579,15 @@ CONTAINS
IF (.NOT. buffer_overflow .AND. geometry_did_change) THEN
IF (.NOT. use_disk_storage) THEN
CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
CALL hfx_add_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache, maxval_container, memory_parameter%actual_memory_usage, &
use_disk_storage, max_val_memory)
ELSE
CALL hfx_add_single_cache_element(estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
CALL hfx_add_single_cache_element( &
estimate_to_store_int, 6, &
maxval_cache_disk, maxval_container_disk, memory_parameter%actual_memory_usage_disk, &
use_disk_storage)
END IF
END IF
spherical_estimate = SET_EXPONENT(1.0_dp, estimate_to_store_int+1)
@ -1631,43 +1637,48 @@ CONTAINS
END IF
!!! DEBUG, print out primitive integrals and indices. Only works serial no OMP !!!
IF (.FALSE.) THEN
CALL print_integrals(iatom, jatom, katom, latom, shm_set_offset, shm_atomic_block_offset, &
iset, jset, kset, lset, nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), primitive_integrals)
CALL print_integrals( &
iatom, jatom, katom, latom, shm_set_offset, shm_atomic_block_offset, &
iset, jset, kset, lset, nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), primitive_integrals)
ENDIF
IF (.NOT. is_anti_symmetric) THEN
!! Update Kohn-Sham matrix
CALL update_fock_matrix(nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
CALL update_fock_matrix( &
nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
IF (.NOT. treat_lsd_in_core) THEN
IF (nspins == 2) THEN
CALL update_fock_matrix(nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
CALL update_fock_matrix( &
nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
END IF
END IF
ELSE
!! Update Kohn-Sham matrix
CALL update_fock_matrix_as(nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
CALL update_fock_matrix_as( &
nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
IF (.NOT. treat_lsd_in_core) THEN
IF (nspins == 2) THEN
CALL update_fock_matrix_as(nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
CALL update_fock_matrix_as( &
nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
primitive_integrals, pbd_buf, pbc_buf, pad_buf, pac_buf, kbd_buf, &
kbc_buf, kad_buf, kac_buf, iatom, jatom, katom, latom, &
iset, jset, kset, lset, offset_bd_set, offset_bc_set, offset_ad_set, offset_ac_set, &
atomic_offset_bd, atomic_offset_bc, atomic_offset_ad, atomic_offset_ac)
END IF
END IF
END IF

48
src/hfx_load_balance_methods.F
View file

@ -276,29 +276,31 @@ CONTAINS
new_jatom_end = iatom_end
tmp_blocks(current_block_id)%istart = new_iatom_start
tmp_blocks(current_block_id)%iend = new_iatom_end
tmp_blocks(current_block_id)%cost = estimate_block_cost(natom, nkind, list_ij, list_kl, set_list_ij, set_list_kl, &
new_iatom_start, new_iatom_end, new_iatom_start, new_iatom_end, &
new_iatom_start, new_iatom_end, new_iatom_start, new_iatom_end, &
particle_set, &
coeffs_set, coeffs_kind, &
is_assoc_atomic_block_global, do_periodic, &
kind_of, basis_parameter, pmax_set, pmax_atom, pmax_blocks, &
cell, &
do_p_screening, map_atom_to_kind_atom, eval_type, &
log10_eps_schwarz, log_2, coeffs_kind_max0, use_virial, atomic_pair_list)
tmp_blocks(current_block_id)%cost = estimate_block_cost( &
natom, nkind, list_ij, list_kl, set_list_ij, set_list_kl, &
new_iatom_start, new_iatom_end, new_iatom_start, new_iatom_end, &
new_iatom_start, new_iatom_end, new_iatom_start, new_iatom_end, &
particle_set, &
coeffs_set, coeffs_kind, &
is_assoc_atomic_block_global, do_periodic, &
kind_of, basis_parameter, pmax_set, pmax_atom, pmax_blocks, &
cell, &
do_p_screening, map_atom_to_kind_atom, eval_type, &
log10_eps_schwarz, log_2, coeffs_kind_max0, use_virial, atomic_pair_list)
current_block_id = current_block_id+1
tmp_blocks(current_block_id)%istart = new_jatom_start
tmp_blocks(current_block_id)%iend = new_jatom_end
tmp_blocks(current_block_id)%cost = estimate_block_cost(natom, nkind, list_ij, list_kl, set_list_ij, set_list_kl, &
new_jatom_start, new_jatom_end, new_jatom_start, new_jatom_end, &
new_jatom_start, new_jatom_end, new_jatom_start, new_jatom_end, &
particle_set, &
coeffs_set, coeffs_kind, &
is_assoc_atomic_block_global, do_periodic, &
kind_of, basis_parameter, pmax_set, pmax_atom, pmax_blocks, &
cell, &
do_p_screening, map_atom_to_kind_atom, eval_type, &
log10_eps_schwarz, log_2, coeffs_kind_max0, use_virial, atomic_pair_list)
tmp_blocks(current_block_id)%cost = estimate_block_cost( &
natom, nkind, list_ij, list_kl, set_list_ij, set_list_kl, &
new_jatom_start, new_jatom_end, new_jatom_start, new_jatom_end, &
new_jatom_start, new_jatom_end, new_jatom_start, new_jatom_end, &
particle_set, &
coeffs_set, coeffs_kind, &
is_assoc_atomic_block_global, do_periodic, &
kind_of, basis_parameter, pmax_set, pmax_atom, pmax_blocks, &
cell, &
do_p_screening, map_atom_to_kind_atom, eval_type, &
log10_eps_schwarz, log_2, coeffs_kind_max0, use_virial, atomic_pair_list)
ELSE
tmp_blocks(current_block_id)%istart = iatom_start
tmp_blocks(current_block_id)%iend = iatom_end
@ -1798,7 +1800,8 @@ CONTAINS
p5 = p(5); p6 = p(6); p7 = p(7); p8 = p(8)
p9 = p(9); p10 = p(10); p11 = p(11); p12 = p(12)
res = poly2(nsa, p1, p2, p3)*poly2(nsb, p1, p2, p3)*poly2(nsc, p1, p2, p3)*poly2(nsd, p1, p2, p3)* &
poly2(npgfa, p4, p5, p6)*poly2(npgfb, p4, p5, p6)*poly2(npgfc, p4, p5, p6)*poly2(npgfd, p4, p5, p6)*EXP(-p7*ratio+p8*ratio**2)+ &
poly2(npgfa, p4, p5, p6)*poly2(npgfb, p4, p5, p6)*poly2(npgfc, p4, p5, p6)* &
poly2(npgfd, p4, p5, p6)*EXP(-p7*ratio+p8*ratio**2)+ &
1000.0_dp*p9+poly2(nsa, p10, p11, p12)*poly2(nsb, p10, p11, p12)*poly2(nsc, p10, p11, p12)*poly2(nsd, p10, p11, p12)
res = 1+ABS(res)
END FUNCTION estimate_basic
@ -2456,7 +2459,8 @@ CONTAINS
DO i = 1, nranks
DO j = 1, bins_per_rank(i)/2
k = k+1
WRITE (iw, FMT="(T6,I5,T15,I5,T27,I16,T55,F19.8)") i-1, j, buffer_out(2*(k-1)+1), REAL(buffer_out(2*k), dp)/10000.0_dp
WRITE (iw, FMT="(T6,I5,T15,I5,T27,I16,T55,F19.8)") &
i-1, j, buffer_out(2*(k-1)+1), REAL(buffer_out(2*k), dp)/10000.0_dp
summary(2*(i-1)+1) = summary(2*(i-1)+1)+buffer_out(2*(k-1)+1)
summary(2*i) = summary(2*i)+buffer_out(2*k)
END DO

5
src/hfx_screening_methods.F
View file

@ -770,8 +770,9 @@ CONTAINS
rp(:) = ra(:)+rap(:)
rb(:) = ra(:)+rab(:)
cutoff = 1.0_dp
R1 = exp_radius_very_extended(la, la, lb, lb, ra=ra, rb=rb, rp=rp, &
zetp=zetp, eps=eps_schwarz, prefactor=prefactor, cutoff=cutoff, epsin=1.0E-12_dp)
R1 = exp_radius_very_extended( &
la, la, lb, lb, ra=ra, rb=rb, rp=rp, &
zetp=zetp, eps=eps_schwarz, prefactor=prefactor, cutoff=cutoff, epsin=1.0E-12_dp)
R_max = MAX(R_max, R1)
END DO
END DO

3
src/hfx_types.F
View file

@ -810,7 +810,8 @@ CONTAINS
actual_x_data%maxval_container_disk%file_counter = 1
actual_x_data%maxval_container_disk%desc = 'Max_'
actual_x_data%maxval_container_disk%unit = -1
WRITE (actual_x_data%maxval_container_disk%filename, '(A,I0,A,A,A)') TRIM(actual_x_data%memory_parameter%storage_location), &
WRITE (actual_x_data%maxval_container_disk%filename, '(A,I0,A,A,A)') &
TRIM(actual_x_data%memory_parameter%storage_location), &
storage_id, "_", actual_x_data%maxval_container_disk%desc, "6"
CALL compress(actual_x_data%maxval_container_disk%filename, .TRUE.)
ALLOCATE (actual_x_data%integral_containers_disk(64))

3
src/hfxbase/hfx_compression_core_methods.F
View file

@ -173,7 +173,8 @@ CONTAINS
data_tmp = full_data(idata)
pack_tmp = ISHFT(data_tmp, 64-Nbits+i_odd_bits) ! put the missing bits on the left if pack_tmp
ibits_remaining = 64-Nbits+i_odd_bits
pack_tmp = ISHFT(pack_tmp, -MIN(Nbits, ibits_remaining)) ! shift to make place, but not more than the number of available bits
! shift to make place, but not more than the number of available bits
pack_tmp = ISHFT(pack_tmp, -MIN(Nbits, ibits_remaining))
ENDIF
ENDDO

3
src/input/input_parsing.F
View file

@ -254,7 +254,8 @@ CONTAINS
CALL section_typo_match(typo_match_section, TRIM(section%name), TRIM(token), "", &
typo_matching_rank, typo_matching_line, bonus=0)
DO imatch = 1, SIZE(typo_matching_rank)
WRITE (output_unit, '(T2,A,1X,I0)') TRIM(typo_matching_line(imatch))//" score: ", typo_matching_rank(imatch)
WRITE (output_unit, '(T2,A,1X,I0)') &
TRIM(typo_matching_line(imatch))//" score: ", typo_matching_rank(imatch)
ENDDO
ENDIF
CALL cp_abort(__LOCATION__, &

39
src/input_cp2k_almo.F
View file

@ -103,25 +103,26 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="DELOCALIZE_METHOD", &
description="Methods to reintroduce electron delocalization, which is excluded "// &
"with the block-diagonal ALMO reference. Electron delocalization can "// &
"be computed using either fully delocalized MOs or spatially restricted "// &
"ALMOs (called extended ALMOs or XALMOs). All methods below use a PCG "// &
"optimizer controlled by XALMO_OPTIMIZER_PCG. The only exception is "// &
"the non-iterative XALMO_1DIAG.", &
usage="DELOCALIZE_METHOD XALMO_X", &
default_i_val=almo_deloc_xalmo_x, &
enum_c_vals=s2a("NONE", "XALMO_1DIAG", "XALMO_X", "XALMO_SCF", "FULL_X", "FULL_SCF", "FULL_X_THEN_SCF"), &
enum_desc=s2a("Neglect electron delocalization", &
"Correction based on one diagonalization of the spatially projected Hamiltonian (XALMO)", &
"Single excitation correction (no Hamiltonian re-build) with spatial restrictions (XALMO)", &
"Self-consistent treatment of delocalization with spatial restrictions (XALMO)", &
"Single excitation correction (no Hamiltonian re-build) without spatial restrictions", &
"Self-consistent treatment of delocalization without spatial restrictions", &
"Single excitation correction followed by full SCF procedure, both without spatial restrictions"), &
enum_i_vals=(/almo_deloc_none, almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf, &
almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf/))
CALL keyword_create( &
keyword, name="DELOCALIZE_METHOD", &
description="Methods to reintroduce electron delocalization, which is excluded "// &
"with the block-diagonal ALMO reference. Electron delocalization can "// &
"be computed using either fully delocalized MOs or spatially restricted "// &
"ALMOs (called extended ALMOs or XALMOs). All methods below use a PCG "// &
"optimizer controlled by XALMO_OPTIMIZER_PCG. The only exception is "// &
"the non-iterative XALMO_1DIAG.", &
usage="DELOCALIZE_METHOD XALMO_X", &
default_i_val=almo_deloc_xalmo_x, &
enum_c_vals=s2a("NONE", "XALMO_1DIAG", "XALMO_X", "XALMO_SCF", "FULL_X", "FULL_SCF", "FULL_X_THEN_SCF"), &
enum_desc=s2a("Neglect electron delocalization", &
"Correction based on one diagonalization of the spatially projected Hamiltonian (XALMO)", &
"Single excitation correction (no Hamiltonian re-build) with spatial restrictions (XALMO)", &
"Self-consistent treatment of delocalization with spatial restrictions (XALMO)", &
"Single excitation correction (no Hamiltonian re-build) without spatial restrictions", &
"Self-consistent treatment of delocalization without spatial restrictions", &
"Single excitation correction followed by full SCF procedure, both without spatial restrictions"), &
enum_i_vals=(/almo_deloc_none, almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf, &
almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

7
src/input_cp2k_atom.F
View file

@ -229,9 +229,10 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "FIT_DENSITY", &
description="Fit the total electronic density to a linear combination of Gaussian functions", &
print_level=high_print_level, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "FIT_DENSITY", &
description="Fit the total electronic density to a linear combination of Gaussian functions", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, name="NUM_GTO", &
description="Number of Gaussian type functions for density fit", &
usage="NUM_GTO integer ", type_of_var=integer_t, &

35
src/input_cp2k_colvar.F
View file

@ -1209,10 +1209,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="WEIGHTS", &
description="Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom", &
usage="WEIGHTS {real} {real} {real} {real}", &
n_var=-1, type_of_var=real_t, repeats=.TRUE.)
CALL keyword_create( &
keyword, name="WEIGHTS", &
description="Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom", &
usage="WEIGHTS {real} {real} {real} {real}", &
n_var=-1, type_of_var=real_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1936,13 +1937,14 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="LAMBDA", &
description="Specifies the exponent of the Gaussian used in the integral representation of the colvar."// &
"The shape of the space orthogonal to the reaction path is defined by this choice. "// &
"In the limit of large values, it is given by the plane orthogonal to the path."// &
"In practice, modest values are required for stable numerical integration.", &
usage="LAMBDA {real}", &
type_of_var=real_t, default_r_val=5.0_dp)
CALL keyword_create( &
keyword, name="LAMBDA", &
description="Specifies the exponent of the Gaussian used in the integral representation of the colvar."// &
"The shape of the space orthogonal to the reaction path is defined by this choice. "// &
"In the limit of large values, it is given by the plane orthogonal to the path."// &
"In practice, modest values are required for stable numerical integration.", &
usage="LAMBDA {real}", &
type_of_var=real_t, default_r_val=5.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1961,11 +1963,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL cp_print_key_section_create(print_key, name="MAP", &
description="Activating this print key will print once a file with the values of the FUNCTION on a grid "// &
"of COLVAR values in a specified range. "// &
"GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.", &
print_level=high_print_level, filename="PATH")
CALL cp_print_key_section_create( &
print_key, name="MAP", &
description="Activating this print key will print once a file with the values of the FUNCTION on a grid "// &
"of COLVAR values in a specified range. "// &
"GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.", &
print_level=high_print_level, filename="PATH")
CALL keyword_create(keyword, name="RANGE", &
description="The range of of the grid of the COLVAR.", &

47
src/input_cp2k_constraints.F
View file

@ -139,9 +139,10 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "lagrange_multipliers", &
description="Prints out the lagrange multipliers of the specified constraints during an MD.", &
print_level=high_print_level, filename="")
CALL cp_print_key_section_create( &
print_key, "lagrange_multipliers", &
description="Prints out the lagrange multipliers of the specified constraints during an MD.", &
print_level=high_print_level, filename="")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
@ -389,28 +390,30 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MM_SUBSYS", &
variants=(/"PROTEIN"/), &
description="In a QM/MM run all MM atoms are fixed according to the argument.", &
usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
enum_desc=s2a("fix nothing", &
"only the MM atoms itself", &
"the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)"), &
default_i_val=do_constr_none, repeats=.FALSE.)
CALL keyword_create( &
keyword, name="MM_SUBSYS", &
variants=(/"PROTEIN"/), &
description="In a QM/MM run all MM atoms are fixed according to the argument.", &
usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
enum_desc=s2a("fix nothing", &
"only the MM atoms itself", &
"the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)"), &
default_i_val=do_constr_none, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="QM_SUBSYS", &
description="In a QM/MM run all QM atoms are fixed according to the argument.", &
usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
enum_desc=s2a("fix nothing", &
"only the QM atoms itself", &
"the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)"), &
enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
default_i_val=do_constr_none, repeats=.FALSE.)
CALL keyword_create( &
keyword, name="QM_SUBSYS", &
description="In a QM/MM run all QM atoms are fixed according to the argument.", &
usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
enum_desc=s2a("fix nothing", &
"only the QM atoms itself", &
"the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)"), &
enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), &
default_i_val=do_constr_none, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

608
src/input_cp2k_dft.F
View file

@ -570,9 +570,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MAX_CRAZY_ANGLE", &
description="Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).", &
usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
CALL keyword_create( &
keyword, name="MAX_CRAZY_ANGLE", &
description="Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).", &
usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -588,16 +589,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="USE_HISTORY", &
description="Generate an improved initial guess based on a history of results, which is useful during MD."// &
"Will only work if the number of states to be localized remains constant.", &
usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="USE_HISTORY", &
description="Generate an improved initial guess based on a history of results, which is useful during MD."// &
"Will only work if the number of states to be localized remains constant.", &
usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_OCCUPATION", &
description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
CALL keyword_create( &
keyword, name="EPS_OCCUPATION", &
description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -623,21 +626,22 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="METHOD", &
description="Method of optimization if any", &
usage="METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)", &
enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "L1SD", "DIRECT"), &
enum_i_vals=(/do_loc_none, &
do_loc_jacobi, &
do_loc_crazy, &
do_loc_l1_norm_sd, &
do_loc_direct/), &
enum_desc=s2a("No localization is applied", &
"Using 2 x 2 rotations of the orbitals, slow but robust", &
"A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
"Steepest descent minimization of an approximate l1 norm", &
"Using a direct minimisation approach"), &
default_i_val=do_loc_jacobi)
CALL keyword_create( &
keyword, name="METHOD", &
description="Method of optimization if any", &
usage="METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)", &
enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "L1SD", "DIRECT"), &
enum_i_vals=(/do_loc_none, &
do_loc_jacobi, &
do_loc_crazy, &
do_loc_l1_norm_sd, &
do_loc_direct/), &
enum_desc=s2a("No localization is applied", &
"Using 2 x 2 rotations of the orbitals, slow but robust", &
"A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
"Steepest descent minimization of an approximate l1 norm", &
"Using a direct minimisation approach"), &
default_i_val=do_loc_jacobi)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -711,15 +715,16 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword=keyword, &
name="ENERGY_RANGE", &
description="Select the orbitals to be localized within the given energy range."// &
"This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
" lower and higher boundaries of the energy range.", &
usage=" ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
repeats=.FALSE., &
n_var=2, default_r_vals=(/0._dp, 0._dp/), unit_str='eV', &
type_of_var=real_t)
CALL keyword_create( &
keyword=keyword, &
name="ENERGY_RANGE", &
description="Select the orbitals to be localized within the given energy range."// &
"This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
" lower and higher boundaries of the energy range.", &
usage=" ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
repeats=.FALSE., &
n_var=2, default_r_vals=(/0._dp, 0._dp/), unit_str='eV', &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1087,10 +1092,11 @@ CONTAINS
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MATRIX_VXC", &
description="If the printkey is activated compute and print the matrix of the exchange and correlation potential."// &
"Only the GGA part for GPW is printed", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="MATRIX_VXC", &
description="If the printkey is activated compute and print the matrix of the exchange and correlation potential."// &
"Only the GGA part for GPW is printed", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ORTHO", &
@ -1109,14 +1115,16 @@ CONTAINS
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PSO", &
description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="PSO", &
description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EFG", &
description="If the printkey is activated controls the printing of the electric field gradient matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="EFG", &
description="If the printkey is activated controls the printing of the electric field gradient matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="POTENTIAL_ENERGY", &
@ -1153,10 +1161,11 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "MO", &
description="Controls the printing of the molecular orbitals."// &
"Note that this is only functional with diagonalization based methods, in particular not with OT (see MO_CUBES)", &
print_level=high_print_level, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "MO", &
description="Controls the printing of the molecular orbitals."// &
"Note that this is only functional with diagonalization based methods, in particular not with OT (see MO_CUBES)", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, name="Cartesian", &
description="If the printkey is activated controls the printing of the mo in the cartesian basis", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
@ -1453,14 +1462,15 @@ CONTAINS
!
!Printing of Moments
CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
CALL keyword_create(keyword=keyword, &
name="MAX_MOMENT", &
description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
usage="MAX_MOMENT {integer}", &
repeats=.FALSE., &
n_var=1, &
type_of_var=integer_t, &
default_i_val=1)
CALL keyword_create( &
keyword=keyword, &
name="MAX_MOMENT", &
description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
usage="MAX_MOMENT {integer}", &
repeats=.FALSE., &
n_var=1, &
type_of_var=integer_t, &
default_i_val=1)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword=keyword, &
@ -1838,10 +1848,11 @@ CONTAINS
default_i_val=0)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="nhomo", &
description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
" eigenvalues are always all dumped", &
default_i_val=1)
CALL keyword_create( &
keyword, name="nhomo", &
description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
" eigenvalues are always all dumped", &
default_i_val=1)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
@ -1886,10 +1897,11 @@ CONTAINS
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="NLUMO", &
description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
"CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
usage="NLUMO integer", default_i_val=0)
CALL keyword_create( &
keyword, name="NLUMO", &
description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
"CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
usage="NLUMO integer", default_i_val=0)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="OUT_EACH_MO", &
@ -2163,10 +2175,11 @@ CONTAINS
description="Controls printing of molecular states ", &
print_level=high_print_level, filename=" ", citations=(/Hunt2003/))
CALL keyword_create(keyword, name="CUBE_EVAL_RANGE", &
description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
"Default is all states.", &
usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
CALL keyword_create( &
keyword, name="CUBE_EVAL_RANGE", &
description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
"Default is all states.", &
usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
@ -2215,10 +2228,11 @@ CONTAINS
description="Controls printing of molecular states ", &
print_level=high_print_level, filename=" ")
CALL keyword_create(keyword, name="CUBE_EVAL_RANGE", &
description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
"Default is all states.", &
usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
CALL keyword_create( &
keyword, name="CUBE_EVAL_RANGE", &
description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
"Default is all states.", &
usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
@ -2282,10 +2296,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_GVG_RSPACE", &
variants=(/"EPS_GVG"/), &
description="Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value", &
usage="EPS_GVG_RSPACE real", type_of_var=real_t)
CALL keyword_create( &
keyword, name="EPS_GVG_RSPACE", &
variants=(/"EPS_GVG"/), &
description="Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value", &
usage="EPS_GVG_RSPACE real", type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -2295,10 +2310,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_KG_ORB", &
description="Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value", &
usage="EPS_KG_ORB 1.0E-8", &
type_of_var=real_t)
CALL keyword_create( &
keyword, name="EPS_KG_ORB", &
description="Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value", &
usage="EPS_KG_ORB 1.0E-8", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -2308,9 +2324,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_PPNL", &
description="Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value", &
usage="EPS_PPNL real", type_of_var=real_t)
CALL keyword_create( &
keyword, name="EPS_PPNL", &
description="Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value", &
usage="EPS_PPNL real", type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -2381,14 +2398,15 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="FORCE_PAW", &
description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
" the local densities are computed even if hard and soft should be equal. "// &
"If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
"the corresponding density contribution goes on the global grid and is expanded in PW. "// &
" This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
usage="FORCE_PAW", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="FORCE_PAW", &
description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
" the local densities are computed even if hard and soft should be equal. "// &
"If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
"the corresponding density contribution goes on the global grid and is expanded in PW. "// &
" This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
usage="FORCE_PAW", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -2507,36 +2525,38 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EXTRAPOLATION", &
variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
description="Extrapolation strategy for the wavefunction during e.g. MD."// &
"PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
citations=(/Kolafa2004, VandeVondele2005a/), &
usage="EXTRAPOLATION PS", &
enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
"LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC"), &
enum_desc=s2a("Use the method specified with SCF_GUESS, i.e. no extrapolation", &
"Use the previous density matrix", &
"Use the previous density in real space", &
"Linear extrapolation of the wavefunction", &
"Linear extrapolation of the density matrix", &
"Linear extrapolation of the density matrix times the overlap matrix", &
"Use the previous wavefunction", &
"Higher order extrapolation of the density matrix times the overlap matrix", &
"Frozen ...", &
"Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy."), &
enum_i_vals=(/ &
wfi_use_guess_method_nr, &
wfi_use_prev_p_method_nr, &
wfi_use_prev_rho_r_method_nr, &
wfi_linear_wf_method_nr, &
wfi_linear_p_method_nr, &
wfi_linear_ps_method_nr, &
wfi_use_prev_wf_method_nr, &
wfi_ps_method_nr, &
wfi_frozen_method_nr, &
wfi_aspc_nr/), &
default_i_val=wfi_aspc_nr)
CALL keyword_create( &
keyword, name="EXTRAPOLATION", &
variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
description="Extrapolation strategy for the wavefunction during e.g. MD."// &
"PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
citations=(/Kolafa2004, VandeVondele2005a/), &
usage="EXTRAPOLATION PS", &
enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
"LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC"), &
enum_desc=s2a( &
"Use the method specified with SCF_GUESS, i.e. no extrapolation", &
"Use the previous density matrix", &
"Use the previous density in real space", &
"Linear extrapolation of the wavefunction", &
"Linear extrapolation of the density matrix", &
"Linear extrapolation of the density matrix times the overlap matrix", &
"Use the previous wavefunction", &
"Higher order extrapolation of the density matrix times the overlap matrix", &
"Frozen ...", &
"Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy."), &
enum_i_vals=(/ &
wfi_use_guess_method_nr, &
wfi_use_prev_p_method_nr, &
wfi_use_prev_rho_r_method_nr, &
wfi_linear_wf_method_nr, &
wfi_linear_p_method_nr, &
wfi_linear_ps_method_nr, &
wfi_use_prev_wf_method_nr, &
wfi_ps_method_nr, &
wfi_frozen_method_nr, &
wfi_aspc_nr/), &
default_i_val=wfi_aspc_nr)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -3205,12 +3225,13 @@ CONTAINS
"calculations.", n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, name="CUTOFF", &
description="Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. "// &
"For non-periodic calculation the default value is exactly the full cell dimension, in order "// &
"to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.", &
usage="CUTOFF {real} ", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=12.0_dp, unit_str="angstrom"))
CALL keyword_create( &
keyword, name="CUTOFF", &
description="Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. "// &
"For non-periodic calculation the default value is exactly the full cell dimension, in order "// &
"to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.", &
usage="CUTOFF {real} ", unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(value=12.0_dp, unit_str="angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -4087,21 +4108,22 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SCF_GUESS", &
description="Change the initial guess for the wavefunction.", &
usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
"HISTORY_RESTART", "MOPAC", "SPARSE", "NONE"), &
enum_desc=s2a("Generate an atomic density using the atomic code", &
"Use the RESTART file as an initial guess (and ATOMIC if not present).", &
"Use random wavefunction coefficients.", &
"Diagonalize the core hamiltonian for an initial guess.", &
"Extrapolated from previous RESTART files.", &
CALL keyword_create( &
keyword, name="SCF_GUESS", &
description="Change the initial guess for the wavefunction.", &
usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
"HISTORY_RESTART", "MOPAC", "SPARSE", "NONE"), &
enum_desc=s2a("Generate an atomic density using the atomic code", &
"Use the RESTART file as an initial guess (and ATOMIC if not present).", &
"Use random wavefunction coefficients.", &
"Diagonalize the core hamiltonian for an initial guess.", &
"Extrapolated from previous RESTART files.", &
"Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
"Generate a sparse wavefunction using the atomic code (for OT based methods)", &
"Skip initial guess (only for NON-SCC DFTB)."), &
enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
history_guess, mopac_guess, sparse_guess, no_guess/))
"Generate a sparse wavefunction using the atomic code (for OT based methods)", &
"Skip initial guess (only for NON-SCC DFTB)."), &
enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
history_guess, mopac_guess, sparse_guess, no_guess/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -4182,12 +4204,13 @@ CONTAINS
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "RESTART_HISTORY", &
description="Dumps unique MO restart files during the run keeping all of them.", &
print_level=low_print_level, common_iter_levels=0, &
each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
filename="RESTART")
CALL cp_print_key_section_create( &
print_key, "RESTART_HISTORY", &
description="Dumps unique MO restart files during the run keeping all of them.", &
print_level=low_print_level, common_iter_levels=0, &
each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
filename="RESTART")
CALL keyword_create(keyword, name="BACKUP_COPIES", &
description="Specifies the maximum index of backup copies.", &
usage="BACKUP_COPIES {int}", &
@ -4251,9 +4274,10 @@ CONTAINS
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "DIAG_SUB_SCF", &
description="Controls the printing of information on subspace diagonalization internal loop. ", &
print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "DIAG_SUB_SCF", &
description="Controls the printing of information on subspace diagonalization internal loop. ", &
print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
@ -4409,16 +4433,17 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="OPTIMIZER", &
description="Method used to bring the outer loop to a stationary point", &
usage="OPTIMIZER SD", &
default_i_val=outer_scf_optimizer_none, &
enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT"), &
enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
"Uses a Direct Inversion in the Iterative Subspace method", &
"Do nothing, useful only with the none type", &
"Bisection on the gradient, useful for difficult one dimensional cases"), &
enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, outer_scf_optimizer_bisect/))
CALL keyword_create( &
keyword, name="OPTIMIZER", &
description="Method used to bring the outer loop to a stationary point", &
usage="OPTIMIZER SD", &
default_i_val=outer_scf_optimizer_none, &
enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT"), &
enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
"Uses a Direct Inversion in the Iterative Subspace method", &
"Do nothing, useful only with the none type", &
"Bisection on the gradient, useful for difficult one dimensional cases"), &
enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, outer_scf_optimizer_bisect/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -5161,11 +5186,12 @@ CONTAINS
n_var=-1, type_of_var=real_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SPIN_CONFIGURATION", &
description="for each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital"// &
"This keyword should be repeated, each repetition corresponding to an additional term.", &
usage="SPIN_CONFIGURATION 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL keyword_create( &
keyword, name="SPIN_CONFIGURATION", &
description="for each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital"// &
"This keyword should be repeated, each repetition corresponding to an additional term.", &
usage="SPIN_CONFIGURATION 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -5609,16 +5635,17 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MINIMIZER", &
description="Minimizer to be used with the OT method", &
usage="MINIMIZER DIIS", &
default_i_val=ot_mini_cg, &
enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
" The total energy should decrease at every OT CG step if the line search is appropriate.", &
"Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
"Broyden mixing approximating the inverse Hessian"), &
enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
CALL keyword_create( &
keyword, name="MINIMIZER", &
description="Minimizer to be used with the OT method", &
usage="MINIMIZER DIIS", &
default_i_val=ot_mini_cg, &
enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
" The total energy should decrease at every OT CG step if the line search is appropriate.", &
"Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
"Broyden mixing approximating the inverse Hessian"), &
enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -5724,13 +5751,14 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="STEPSIZE", &
description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS"// &
" or to improve the CG behavior in the first few steps."// &
" The optimal value depends on the quality of the preconditioner."// &
" A negative values leaves the choice to CP2K depending on the preconditioner.", &
usage="STEPSIZE 0.4", &
default_r_val=-1.0_dp)
CALL keyword_create( &
keyword, name="STEPSIZE", &
description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS"// &
" or to improve the CG behavior in the first few steps."// &
" The optimal value depends on the quality of the preconditioner."// &
" A negative values leaves the choice to CP2K depending on the preconditioner.", &
usage="STEPSIZE 0.4", &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -5741,75 +5769,80 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. "// &
"They differ in effectiveness, cost of construction, cost of application. "// &
"Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_full_kinetic, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
"NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
"requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
"This preconditioner is recommended for almost all systems, except very large systems where "// &
"make_preconditioner would dominate the total computational cost.", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, "// &
"might be somewhat less robust. Recommended for large systems.", &
"Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
"Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
"use for very large systems.", &
"Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
citations=(/VandeVondele2003, Weber2008, Schiffmann2015/))
CALL keyword_create( &
keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. "// &
"They differ in effectiveness, cost of construction, cost of application. "// &
"Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_full_kinetic, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
"NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
"requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
"This preconditioner is recommended for almost all systems, except very large systems where "// &
"make_preconditioner would dominate the total computational cost.", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, "// &
"might be somewhat less robust. Recommended for large systems.", &
"Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
"Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
"use for very large systems.", &
"Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
citations=(/VandeVondele2003, Weber2008, Schiffmann2015/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PRECOND_SOLVER", &
description="How the preconditioner is applied to the residual.", &
usage="PRECOND_SOLVER DIRECT", &
default_i_val=ot_precond_solver_default, &
enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
"(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
"Cholesky decomposition followed by explicit inversion "// &
"(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
"Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
"Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
enum_i_vals=(/ot_precond_solver_default, &
ot_precond_solver_direct, &
ot_precond_solver_inv_chol, &
ot_precond_solver_update/))
CALL keyword_create( &
keyword, name="PRECOND_SOLVER", &
description="How the preconditioner is applied to the residual.", &
usage="PRECOND_SOLVER DIRECT", &
default_i_val=ot_precond_solver_default, &
enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
"(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
"Cholesky decomposition followed by explicit inversion "// &
"(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
"Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
"Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
enum_i_vals=(/ot_precond_solver_default, &
ot_precond_solver_direct, &
ot_precond_solver_inv_chol, &
ot_precond_solver_update/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ENERGY_GAP", &
description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
"especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
"of the gap (can be a small number, e.g. 0.002)."// &
" FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
" In general, heigher values will tame the preconditioner in case of poor initial guesses."// &
" A negative value will leave the choice to CP2K depending on type of preconditioner.", &
usage="ENERGY_GAP 0.001", &
default_r_val=-1.0_dp)
CALL keyword_create( &
keyword, name="ENERGY_GAP", &
description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
"especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
"of the gap (can be a small number, e.g. 0.002)."// &
" FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
" In general, heigher values will tame the preconditioner in case of poor initial guesses."// &
" A negative value will leave the choice to CP2K depending on type of preconditioner.", &
usage="ENERGY_GAP 0.001", &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_TAYLOR", &
variants=(/"EPSTAYLOR"/), &
description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
usage="EPS_TAYLOR 1.0E-15", &
default_r_val=1.0E-16_dp)
CALL keyword_create( &
keyword, name="EPS_TAYLOR", &
variants=(/"EPSTAYLOR"/), &
description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
usage="EPS_TAYLOR 1.0E-15", &
default_r_val=1.0E-16_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MAX_TAYLOR", &
description="Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs"// &
" a slightly higher order could sometimes result in a small speedup.", &
usage="MAX_TAYLOR 5", &
default_i_val=4)
CALL keyword_create( &
keyword, name="MAX_TAYLOR", &
description="Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs"// &
" a slightly higher order could sometimes result in a small speedup.", &
usage="MAX_TAYLOR 5", &
default_i_val=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -5987,17 +6020,18 @@ CONTAINS
NULLIFY (keyword)
CALL keyword_create(keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. ", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_full_all, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
citations=(/VandeVondele2003/))
CALL keyword_create( &
keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. ", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_full_all, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
citations=(/VandeVondele2003/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -6016,13 +6050,14 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ENERGY_GAP", &
description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
"especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
"of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
" will tame the preconditioner in case of poor initial guesses.", &
usage="ENERGY_GAP 0.001", &
default_r_val=0.2_dp)
CALL keyword_create( &
keyword, name="ENERGY_GAP", &
description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
"especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
"of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
" will tame the preconditioner in case of poor initial guesses.", &
usage="ENERGY_GAP 0.001", &
default_r_val=0.2_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -6164,12 +6199,13 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_SKIP_SUB_DIAG", &
description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
" Above this threshold only the outer diagonalization method is used. "// &
" If negative the subspace rotation is started at the first iteration", &
usage="EPS_SKIP_SUB_DIAG 0.001", &
default_r_val=-1.0_dp)
CALL keyword_create( &
keyword, name="EPS_SKIP_SUB_DIAG", &
description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
" Above this threshold only the outer diagonalization method is used. "// &
" If negative the subspace rotation is started at the first iteration", &
usage="EPS_SKIP_SUB_DIAG 0.001", &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -6388,9 +6424,10 @@ CONTAINS
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "XAS_SPECTRUM", &
description="Controls the dumping of the CLS output files containing the absorption spectra", &
print_level=low_print_level, common_iter_levels=3, filename="")
CALL cp_print_key_section_create( &
print_key, "XAS_SPECTRUM", &
description="Controls the dumping of the CLS output files containing the absorption spectra", &
print_level=low_print_level, common_iter_levels=3, filename="")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
@ -6714,11 +6751,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ORTHONORMAL", &
description="Performs rtp in the orthonormal basis. This keyword is only intended for development purposes."// &
"It should not be used outside code development", &
usage="ORTHONORMAL", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="ORTHONORMAL", &
description="Performs rtp in the orthonormal basis. This keyword is only intended for development purposes."// &
"It should not be used outside code development", &
usage="ORTHONORMAL", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -6729,11 +6767,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ACCURACY_REFINEMENT", &
description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
" to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
" reduced for these calculations.", &
usage="ACCURACY_REFINEMENT", default_i_val=100)
CALL keyword_create( &
keyword, name="ACCURACY_REFINEMENT", &
description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
" to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
" reduced for these calculations.", &
usage="ACCURACY_REFINEMENT", default_i_val=100)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -7239,14 +7278,15 @@ CONTAINS
CALL section_release(print_key)
! dirichlet type constraints
CALL cp_print_key_section_create(print_key, "DIRICHLET_BC_CUBE", &
description="Controls the printing of cube files with unit step functions (constraints) "// &
"representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson "// &
"solver section. The regions remain unchanged throughout the calculations. If the Dirichlet "// &
" regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
" generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
" switched off.", &
print_level=high_print_level, filename="")
CALL cp_print_key_section_create( &
print_key, "DIRICHLET_BC_CUBE", &
description="Controls the printing of cube files with unit step functions (constraints) "// &
"representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson "// &
"solver section. The regions remain unchanged throughout the calculations. If the Dirichlet "// &
" regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
" generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
" switched off.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, name="TILE_CUBES", &
description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &

7
src/input_cp2k_force_eval.F
View file

@ -305,9 +305,10 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "GRID_INFORMATION", &
description="Controls the printing of information regarding the PW and RS grid structures.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "GRID_INFORMATION", &
description="Controls the printing of information regarding the PW and RS grid structures.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)

23
src/input_cp2k_free_energy.F
View file

@ -703,17 +703,18 @@ CONTAINS
description="Controls the activation of walls on COLVAR during a metadynamic run.", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
CALL keyword_create(keyword, name="TYPE", &
description="Specify the type of wall", &
usage=" TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", &
enum_c_vals=s2a("REFLECTIVE", "QUADRATIC", "QUARTIC", "GAUSSIAN", "NONE"), &
enum_desc=s2a("Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.", &
"Applies a quadratic potential at the wall position.", &
"Applies a quartic potential at the wall position.", &
"Applies a gaussian potential at the wall position.", &
"No walls are applied."), &
enum_i_vals=(/do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none/), &
default_i_val=do_wall_none)
CALL keyword_create( &
keyword, name="TYPE", &
description="Specify the type of wall", &
usage=" TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", &
enum_c_vals=s2a("REFLECTIVE", "QUADRATIC", "QUARTIC", "GAUSSIAN", "NONE"), &
enum_desc=s2a("Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.", &
"Applies a quadratic potential at the wall position.", &
"Applies a quartic potential at the wall position.", &
"Applies a gaussian potential at the wall position.", &
"No walls are applied."), &
enum_i_vals=(/do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none/), &
default_i_val=do_wall_none)
CALL section_add_keyword(wall_section, keyword)
CALL keyword_release(keyword)

197
src/input_cp2k_global.F
View file

@ -106,48 +106,52 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PREFERRED_DIAG_LIBRARY", &
description="Specifies the DIAGONALIZATION library to be used. If not availabe, the standard scalapack is used", &
usage="PREFERRED_DIAG_LIBRARY ELPA", &
default_i_val=do_diag_sl, &
enum_i_vals=(/do_diag_sl, do_diag_sl2, do_diag_elpa/), &
enum_c_vals=s2a("SL", "SL2", "ELPA"), &
enum_desc=s2a("Standard scalapack: syevd", "Scalapack 2.0: syevr", "ELPA"))
CALL keyword_create( &
keyword, name="PREFERRED_DIAG_LIBRARY", &
description="Specifies the DIAGONALIZATION library to be used. If not availabe, the standard scalapack is used", &
usage="PREFERRED_DIAG_LIBRARY ELPA", &
default_i_val=do_diag_sl, &
enum_i_vals=(/do_diag_sl, do_diag_sl2, do_diag_elpa/), &
enum_c_vals=s2a("SL", "SL2", "ELPA"), &
enum_desc=s2a("Standard scalapack: syevd", "Scalapack 2.0: syevr", "ELPA"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ELPA_KERNEL", &
description="Specifies the kernel to be used when ELPA is in use", &
usage="ELPA_KERNEL SSE", &
default_i_val=elpa_gen, &
enum_i_vals=(/elpa_gen, elpa_gen_sim, elpa_bgp, elpa_bgq, elpa_sse, elpa_avx_b2, elpa_avx_b4, elpa_avx_b6/), &
enum_c_vals=s2a("GENERIC", "GENERIC_SIMPLE", "BGP", "BGQ", "SSE", "AVX_BLOCK2", "AVX_BLOCK4", "AVX_BLOCK6"), &
enum_desc=s2a("Generic kernel", "Simplified generic kernel", "Kernel optimized for IBM BGP", "Kernel optimized for IBM BGQ", &
"Kernel wiwth assembler for SSE vectorization", "Kernel optimized for x86_64 using SSE2/SSE3 (Intel)", &
"Kernel optimized for x86_64 using SSE2/SSE4 (AMD Bulldozer) ", &
"Kernel optimized for x86_64 using SSE2/SSE4 (block6)"))
CALL keyword_create( &
keyword, name="ELPA_KERNEL", &
description="Specifies the kernel to be used when ELPA is in use", &
usage="ELPA_KERNEL SSE", &
default_i_val=elpa_gen, &
enum_i_vals=(/elpa_gen, elpa_gen_sim, elpa_bgp, elpa_bgq, elpa_sse, elpa_avx_b2, elpa_avx_b4, elpa_avx_b6/), &
enum_c_vals=s2a("GENERIC", "GENERIC_SIMPLE", "BGP", "BGQ", "SSE", "AVX_BLOCK2", "AVX_BLOCK4", "AVX_BLOCK6"), &
enum_desc=s2a( &
"Generic kernel", "Simplified generic kernel", "Kernel optimized for IBM BGP", "Kernel optimized for IBM BGQ", &
"Kernel wiwth assembler for SSE vectorization", "Kernel optimized for x86_64 using SSE2/SSE3 (Intel)", &
"Kernel optimized for x86_64 using SSE2/SSE4 (AMD Bulldozer) ", &
"Kernel optimized for x86_64 using SSE2/SSE4 (block6)"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PREFERRED_FFT_LIBRARY", &
description="Specifies the FFT library which should be preferred. "// &
"If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
"Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
"Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
"i.e. the subset of grids which all FFT libraries can transform. "// &
"See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
"or older results need to be reproduced. "// &
"FFTW3 is often (close to) optimal, and well tested with CP2K.", &
usage="PREFERRED_FFT_LIBRARY FFTW3", &
citations=(/Frigo2005/), &
default_i_val=do_fft_fftw3, &
enum_i_vals=(/do_fft_sg, do_fft_fftw3, do_fft_fftw3/), &
enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
enum_desc=s2a("Stefan Goedecker''s FFT (FFTSG), always available,"// &
"will be used in case a FFT lib is specified and not available", &
"a fast portable FFT library. Recommended."// &
"See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
"Same as FFTW3 (for compatability with CP2K 2.3)"))
CALL keyword_create( &
keyword, name="PREFERRED_FFT_LIBRARY", &
description="Specifies the FFT library which should be preferred. "// &
"If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
"Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
"Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
"i.e. the subset of grids which all FFT libraries can transform. "// &
"See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
"or older results need to be reproduced. "// &
"FFTW3 is often (close to) optimal, and well tested with CP2K.", &
usage="PREFERRED_FFT_LIBRARY FFTW3", &
citations=(/Frigo2005/), &
default_i_val=do_fft_fftw3, &
enum_i_vals=(/do_fft_sg, do_fft_fftw3, do_fft_fftw3/), &
enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
enum_desc=s2a("Stefan Goedecker''s FFT (FFTSG), always available,"// &
"will be used in case a FFT lib is specified and not available", &
"a fast portable FFT library. Recommended."// &
"See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
"Same as FFTW3 (for compatability with CP2K 2.3)"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -226,24 +230,25 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PROGRAM_NAME", &
variants=(/"PROGRAM"/), &
description="Which program should be run", &
usage="PROGRAM_NAME <STRING>", &
enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
enum_desc=s2a("Runs single atom calculations", &
"Runs N independent jobs in a single run", &
"Do some benchmarking and testing", &
"Runs one of the CP2K package", &
"A tool to optimize parameters in a CP2K input", &
"A tool to create a MOLOPT or ADMM basis for a given set"// &
" of training structures", &
"Runs Tree Monte Carlo algorithm using additional input file(s)", &
"Runs (Tree) Monte Carlo trajectory file analysis", &
"Runs swarm based calculation"), &
enum_i_vals=(/do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm/), &
default_i_val=do_cp2k)
CALL keyword_create( &
keyword, name="PROGRAM_NAME", &
variants=(/"PROGRAM"/), &
description="Which program should be run", &
usage="PROGRAM_NAME <STRING>", &
enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
enum_desc=s2a("Runs single atom calculations", &
"Runs N independent jobs in a single run", &
"Do some benchmarking and testing", &
"Runs one of the CP2K package", &
"A tool to optimize parameters in a CP2K input", &
"A tool to create a MOLOPT or ADMM basis for a given set"// &
" of training structures", &
"Runs Tree Monte Carlo algorithm using additional input file(s)", &
"Runs (Tree) Monte Carlo trajectory file analysis", &
"Runs swarm based calculation"), &
enum_i_vals=(/do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm/), &
default_i_val=do_cp2k)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -264,35 +269,36 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="RUN_TYPE", &
description="Type of run that you want to perform Geometry "// &
"optimization, md, montecarlo,...", &
usage="RUN_TYPE MD", &
default_i_val=energy_force_run, &
citations=(/Ceriotti2014, Schonherr2014/), &
enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
"MC", "SPECTRA", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
"BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
"MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
"ELECTRONIC_SPECTRA", "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
"EHRENFEST_DYN", "TAMC", "TMC", "DRIVER"), &
enum_i_vals=(/none_run, energy_run, energy_force_run, mol_dyn_run, &
geo_opt_run, mon_car_run, electronic_spectra_run, debug_run, &
bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
mon_car_run, electronic_spectra_run, linear_response_run, &
vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run/), &
enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
"Molecular Dynamics", "Geometry Optimization", "Monte Carlo", "Computes absorption Spectra", &
"Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
"Path integral", "Vibrational analysis", "Band methods", "Cell optimization", &
"Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
"Alias for MC", "Alias for SPECTRA", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
"Real Time propagation run (fixed ionic positions)", &
"Ehrenfest dynamics (using real time propagation of the wavefunction)", &
"Temperature Accelerated Monte Carlo (TAMC)", &
"Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
"i-PI driver mode"))
CALL keyword_create( &
keyword, name="RUN_TYPE", &
description="Type of run that you want to perform Geometry "// &
"optimization, md, montecarlo,...", &
usage="RUN_TYPE MD", &
default_i_val=energy_force_run, &
citations=(/Ceriotti2014, Schonherr2014/), &
enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
"MC", "SPECTRA", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
"BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
"MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
"ELECTRONIC_SPECTRA", "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
"EHRENFEST_DYN", "TAMC", "TMC", "DRIVER"), &
enum_i_vals=(/none_run, energy_run, energy_force_run, mol_dyn_run, &
geo_opt_run, mon_car_run, electronic_spectra_run, debug_run, &
bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
mon_car_run, electronic_spectra_run, linear_response_run, &
vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run/), &
enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
"Molecular Dynamics", "Geometry Optimization", "Monte Carlo", "Computes absorption Spectra", &
"Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
"Path integral", "Vibrational analysis", "Band methods", "Cell optimization", &
"Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
"Alias for MC", "Alias for SPECTRA", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
"Real Time propagation run (fixed ionic positions)", &
"Ehrenfest dynamics (using real time propagation of the wavefunction)", &
"Temperature Accelerated Monte Carlo (TAMC)", &
"Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
"i-PI driver mode"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -330,23 +336,26 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="TRACE_MAX", &
description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
usage="TRACE_MAX 100", default_i_val=HUGE(0))
CALL keyword_create( &
keyword, name="TRACE_MAX", &
description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
usage="TRACE_MAX 100", default_i_val=HUGE(0))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="TRACE_ROUTINES", &
description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
n_var=-1)
CALL keyword_create( &
keyword, name="TRACE_ROUTINES", &
description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="FLUSH_SHOULD_FLUSH", &
description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
usage="FLUSH_SHOULD_FLUSH", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="FLUSH_SHOULD_FLUSH", &
description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
usage="FLUSH_SHOULD_FLUSH", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

56
src/input_cp2k_ls.F
View file

@ -104,9 +104,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_SCF", &
description="Target accuracy for the SCF convergence in terms of change of the total energy per electron.", &
usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp)
CALL keyword_create( &
keyword, name="EPS_SCF", &
description="Target accuracy for the SCF convergence in terms of change of the total energy per electron.", &
usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -195,17 +196,18 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MATRIX_CLUSTER_TYPE", &
description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
"and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used."// &
"Furthermore, since screening is on matrix blocks, "// &
"slightly more accurate results can be expected with molecular.", &
usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
default_i_val=ls_cluster_atomic, &
enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
enum_desc=s2a("Using atomic blocks", &
"Using molecular blocks."), &
enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
CALL keyword_create( &
keyword, name="MATRIX_CLUSTER_TYPE", &
description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
"and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used."// &
"Furthermore, since screening is on matrix blocks, "// &
"slightly more accurate results can be expected with molecular.", &
usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
default_i_val=ls_cluster_atomic, &
enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
enum_desc=s2a("Using atomic blocks", &
"Using molecular blocks."), &
enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -215,10 +217,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="RESTART_WRITE", &
description="Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). "// &
"Files might be rather large.", &
usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="RESTART_WRITE", &
description="Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). "// &
"Files might be rather large.", &
usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -328,14 +331,15 @@ CONTAINS
CALL section_release(print_key)
! Energy specific electron density cubes
CALL cp_print_key_section_create(print_key, &
name="PRINT_SPECIFIC_E_DENSITY_CUBE", &
description="Controls the printing of cube files with "// &
"the electronic density (states) "// &
"contributing to the density of states within "// &
"the specific energy range "// &
"(MIN_ENERGY &le; E &le; MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.", &
print_level=high_print_level, filename="")
CALL cp_print_key_section_create( &
print_key, &
name="PRINT_SPECIFIC_E_DENSITY_CUBE", &
description="Controls the printing of cube files with "// &
"the electronic density (states) "// &
"contributing to the density of states within "// &
"the specific energy range "// &
"(MIN_ENERGY &le; E &le; MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &

48
src/input_cp2k_mixed.F
View file

@ -66,23 +66,24 @@ CONTAINS
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, name="MIXING_TYPE", &
description="The type of mixing to be employed", &
usage="MIXING_TYPE LINEAR_COMBINATION", &
default_i_val=mix_linear_combination, &
enum_c_vals=s2a("LINEAR_COMBINATION", &
"MINIMUM", &
"COUPLED", &
"RESTRAINT", &
"GENMIX"), &
enum_desc=s2a("Linear combination of force envs (support only 2 force_evals)", &
"Use the force env with the minimum energy (support only 2 force_evals)", &
"Consider the force envs as a two state system with a given"// &
" coupling matrix element (support only 2 force_evals)", &
"Use the difference between the energy of the force envs as a"// &
" restraint on the first (support only 2 force_evals)", &
"Defines a user-driven generica coupling (support for an unlimited number of force_eval)"), &
enum_i_vals=(/mix_linear_combination, mix_minimum, mix_coupled, mix_restrained, mix_generic/))
CALL keyword_create( &
keyword, name="MIXING_TYPE", &
description="The type of mixing to be employed", &
usage="MIXING_TYPE LINEAR_COMBINATION", &
default_i_val=mix_linear_combination, &
enum_c_vals=s2a("LINEAR_COMBINATION", &
"MINIMUM", &
"COUPLED", &
"RESTRAINT", &
"GENMIX"), &
enum_desc=s2a("Linear combination of force envs (support only 2 force_evals)", &
"Use the force env with the minimum energy (support only 2 force_evals)", &
"Consider the force envs as a two state system with a given"// &
" coupling matrix element (support only 2 force_evals)", &
"Use the difference between the energy of the force envs as a"// &
" restraint on the first (support only 2 force_evals)", &
"Defines a user-driven generica coupling (support for an unlimited number of force_eval)"), &
enum_i_vals=(/mix_linear_combination, mix_minimum, mix_coupled, mix_restrained, mix_generic/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -241,12 +242,13 @@ CONTAINS
"needs to be provided as parameter)", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, name="DEFINE_FRAGMENTS", &
description="Specify the fragments definition of the force_eval through the fragments of the"// &
" force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval,"// &
" assuming the order of the fragments for the specified force_eval is the same as the sequence "// &
" of integers provided. Easier to USE should be preferred to the specification of the single fragments.", &
usage="DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
CALL keyword_create( &
keyword, name="DEFINE_FRAGMENTS", &
description="Specify the fragments definition of the force_eval through the fragments of the"// &
" force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval,"// &
" assuming the order of the fragments for the specified force_eval is the same as the sequence "// &
" of integers provided. Easier to USE should be preferred to the specification of the single fragments.", &
usage="DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(sub2section, keyword)
CALL keyword_release(keyword)

113
src/input_cp2k_mm.F
View file

@ -222,21 +222,22 @@ CONTAINS
NULLIFY (subsection, keyword)
CALL keyword_create(keyword, name="PARMTYPE", &
description="Define the kind of torsion potential", &
usage="PARMTYPE {OFF,CHM,G87,G96}", &
enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
enum_desc=s2a("Provides force field parameters through the input file", &
"Provides force field parameters through an external file with CHARMM format", &
"Provides force field parameters through an external file with GROMOS 87 format", &
"Provides force field parameters through an external file with GROMOS 96 format", &
"Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
enum_i_vals=(/do_ff_undef, &
do_ff_charmm, &
do_ff_g87, &
do_ff_g96, &
do_ff_amber/), &
default_i_val=do_ff_undef)
CALL keyword_create( &
keyword, name="PARMTYPE", &
description="Define the kind of torsion potential", &
usage="PARMTYPE {OFF,CHM,G87,G96}", &
enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
enum_desc=s2a("Provides force field parameters through the input file", &
"Provides force field parameters through an external file with CHARMM format", &
"Provides force field parameters through an external file with GROMOS 87 format", &
"Provides force field parameters through an external file with GROMOS 96 format", &
"Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
enum_i_vals=(/do_ff_undef, &
do_ff_charmm, &
do_ff_g87, &
do_ff_g96, &
do_ff_amber/), &
default_i_val=do_ff_undef)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -422,9 +423,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="NPOINTS", &
description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
usage="NPOINTS 1024", default_i_val=-1)
CALL keyword_create( &
keyword, name="NPOINTS", &
description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
usage="NPOINTS 1024", default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -650,33 +652,34 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword=keyword, name="KIND", &
description="Define the kind of bend potential", &
usage="KIND HARMONIC", &
enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
"LEGENDRE"), &
enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
"Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
"Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
"Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
"Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
"Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
"Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
" KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
"Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
" -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
" KBS32*(R32-R032)*(THETA-THETA0)", &
"Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
enum_i_vals=(/do_ff_harmonic, &
do_ff_charmm, &
do_ff_amber, &
do_ff_g87, &
do_ff_g96, &
do_ff_cubic, &
do_ff_mixed_bend_stretch, &
do_ff_mm3, &
do_ff_legendre/), &
default_i_val=do_ff_charmm)
CALL keyword_create( &
keyword=keyword, name="KIND", &
description="Define the kind of bend potential", &
usage="KIND HARMONIC", &
enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
"LEGENDRE"), &
enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
"Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
"Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
"Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
"Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
"Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
"Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
" KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
"Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
" -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
" KBS32*(R32-R032)*(THETA-THETA0)", &
"Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
enum_i_vals=(/do_ff_harmonic, &
do_ff_charmm, &
do_ff_amber, &
do_ff_g87, &
do_ff_g96, &
do_ff_cubic, &
do_ff_mixed_bend_stretch, &
do_ff_mm3, &
do_ff_legendre/), &
default_i_val=do_ff_charmm)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -920,10 +923,11 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="QUADRUPOLE", &
description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
"Needs KEYWORD POL_SCF in POISSON secton", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL section_create( &
section, name="QUADRUPOLE", &
description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
"Needs KEYWORD POL_SCF in POISSON secton", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
@ -2089,11 +2093,12 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="BUCKMORSE", &
description="This section specifies the input parameters for"// &
" Buckingham plus Morse potential type "// &
" Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", &
citations=(/Yamada2000/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL section_create( &
section, name="BUCKMORSE", &
description="This section specifies the input parameters for"// &
" Buckingham plus Morse potential type "// &
" Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", &
citations=(/Yamada2000/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)

45
src/input_cp2k_motion_print.F
View file

@ -71,10 +71,11 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "SHELL_TRAJECTORY", &
description="Controls the output of the trajectory of shells when the shell-model is used ", &
print_level=high_print_level, common_iter_levels=1, &
filename="", unit_str="angstrom")
CALL cp_print_key_section_create( &
print_key, "SHELL_TRAJECTORY", &
description="Controls the output of the trajectory of shells when the shell-model is used ", &
print_level=high_print_level, common_iter_levels=1, &
filename="", unit_str="angstrom")
CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
description="Specifies the format of the output file for the trajectory of shells.")
CALL section_add_subsection(section, print_key)
@ -134,10 +135,11 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "FORCE_MIXING_LABELS", &
description="Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels", &
print_level=high_print_level, common_iter_levels=1, &
filename="")
CALL cp_print_key_section_create( &
print_key, "FORCE_MIXING_LABELS", &
description="Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels", &
print_level=high_print_level, common_iter_levels=1, &
filename="")
CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
description="Specifies the format of the output file for the force mixing labels.")
CALL section_add_subsection(section, print_key)
@ -258,19 +260,20 @@ CONTAINS
IF (pos) THEN
CALL keyword_create(keyword, name="FORMAT", &
description=description, usage="FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)", &
default_i_val=dump_xmol, &
enum_c_vals=s2a("ATOMIC", "DCD", "DCD_ALIGNED_CELL", "PDB", "XMOL", "XYZ"), &
enum_i_vals=(/dump_atomic, dump_dcd, dump_dcd_aligned_cell, dump_pdb, dump_xmol, dump_xmol/), &
enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", &
"Write the coordinates (no element labels) and the cell information to a binary file", &
"Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: "// &
"the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in "// &
"the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.", &
"Write the atomic information in PDB format to a formatted file", &
"Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z", &
"Alias name for XMOL"))
CALL keyword_create( &
keyword, name="FORMAT", &
description=description, usage="FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)", &
default_i_val=dump_xmol, &
enum_c_vals=s2a("ATOMIC", "DCD", "DCD_ALIGNED_CELL", "PDB", "XMOL", "XYZ"), &
enum_i_vals=(/dump_atomic, dump_dcd, dump_dcd_aligned_cell, dump_pdb, dump_xmol, dump_xmol/), &
enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", &
"Write the coordinates (no element labels) and the cell information to a binary file", &
"Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: "// &
"the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in "// &
"the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.", &
"Write the atomic information in PDB format to a formatted file", &
"Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z", &
"Alias name for XMOL"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

65
src/input_cp2k_mp2.F
View file

@ -406,22 +406,24 @@ CONTAINS
NULLIFY (keyword)
CALL keyword_create(keyword, name="QUADRATURE_POINTS", &
variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
usage="QUADRATURE_POINTS 6", &
default_i_val=5)
CALL keyword_create( &
keyword, name="QUADRATURE_POINTS", &
variants=(/"LAPLACE_NUM_QUAD_POINTS"/), &
description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
usage="QUADRATURE_POINTS 6", &
default_i_val=5)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SIZE_INTEG_GROUP", &
variants=(/"LAPLACE_GROUP_SIZE"/), &
description="Group size for the integration in the Laplace method, that is the number of processes involved in "// &
"the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple "// &
"of GROUP_SIZE in the WF_CORRELATION section. The default (-1) "// &
"is automatic.", &
usage="SIZE_INTEG_GROUP 16", &
default_i_val=-1)
CALL keyword_create( &
keyword, name="SIZE_INTEG_GROUP", &
variants=(/"LAPLACE_GROUP_SIZE"/), &
description="Group size for the integration in the Laplace method, that is the number of processes involved in "// &
"the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple "// &
"of GROUP_SIZE in the WF_CORRELATION section. The default (-1) "// &
"is automatic.", &
usage="SIZE_INTEG_GROUP 16", &
default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -747,15 +749,16 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="FRACTION_EXX", &
variants=(/"ALPHA"/), &
description="Mixing parameter between official CP2K-HFX (EXX) based on the truncated Coulomb operator "// &
"(fraction = alpha) and the RI-HFX (fraction = 1-alpha). To be valid, set MIX_HFX TRUE. "// &
"Parameter can be used to speed up the convergence of the GW HOMO-LUMO gap of periodic systems "// &
"with the cell size.", &
usage="FRACTION_EXX 0.21", &
default_r_val=0.21_dp, &
unit_str="")
CALL keyword_create( &
keyword, name="FRACTION_EXX", &
variants=(/"ALPHA"/), &
description="Mixing parameter between official CP2K-HFX (EXX) based on the truncated Coulomb operator "// &
"(fraction = alpha) and the RI-HFX (fraction = 1-alpha). To be valid, set MIX_HFX TRUE. "// &
"Parameter can be used to speed up the convergence of the GW HOMO-LUMO gap of periodic systems "// &
"with the cell size.", &
usage="FRACTION_EXX 0.21", &
default_r_val=0.21_dp, &
unit_str="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -811,10 +814,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_FILTER", &
description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).", &
usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
default_r_val=1.0E-9_dp)
CALL keyword_create( &
keyword, name="EPS_FILTER", &
description="Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).", &
usage="EPS_FILTER 1.0E-10 ", type_of_var=real_t, &
default_r_val=1.0E-9_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -869,10 +873,11 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, "CPHF", &
description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
n_keywords=2, n_subsections=0, repeats=.FALSE., &
citations=(/DelBen2013/))
CALL section_create( &
section, "CPHF", &
description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
n_keywords=2, n_subsections=0, repeats=.FALSE., &
citations=(/DelBen2013/))
NULLIFY (keyword)

185
src/input_cp2k_poisson.F
View file

@ -287,23 +287,24 @@ CONTAINS
citations=(/Ewald1921, Darden1993, Essmann1995, Toukmaji1996, Laino2008/))
NULLIFY (keyword, print_key, subsection)
CALL keyword_create(keyword, name="EWALD_TYPE", &
description="The type of ewald you want to perform.", &
citations=(/Ewald1921, Essmann1995, Darden1993/), &
usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", &
default_i_val=do_ewald_ewald, &
enum_c_vals=(/"none ", &
"ewald ", &
"pme ", &
"spme "/), &
enum_i_vals=(/do_ewald_none, &
do_ewald_ewald, &
do_ewald_pme, &
do_ewald_spme/), &
enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", &
"EWALD is the standard non-fft based ewald", &
"PME is the particle mesh using fft interpolation", &
"SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
CALL keyword_create( &
keyword, name="EWALD_TYPE", &
description="The type of ewald you want to perform.", &
citations=(/Ewald1921, Essmann1995, Darden1993/), &
usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", &
default_i_val=do_ewald_ewald, &
enum_c_vals=(/"none ", &
"ewald ", &
"pme ", &
"spme "/), &
enum_i_vals=(/do_ewald_none, &
do_ewald_ewald, &
do_ewald_pme, &
do_ewald_spme/), &
enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", &
"EWALD is the standard non-fft based ewald", &
"PME is the particle mesh using fft interpolation", &
"SPME is the smooth particle mesh using beta-Euler splines (recommended)"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -538,23 +539,25 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="wavelet", &
description="Sets up parameters of wavelet based poisson solver."// &
"This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions "// &
"(but only PERIODIC XZ)."// &
"It does not require very large unit cells, only that the density goes to zero on the faces of the cell."// &
"The use of PREFERRED_FFT_LIBRARY FFTSG is required", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Genovese2006, Genovese2007/))
CALL section_create( &
section, name="wavelet", &
description="Sets up parameters of wavelet based poisson solver."// &
"This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions "// &
"(but only PERIODIC XZ)."// &
"It does not require very large unit cells, only that the density goes to zero on the faces of the cell."// &
"The use of PREFERRED_FFT_LIBRARY FFTSG is required", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Genovese2006, Genovese2007/))
NULLIFY (keyword)
CALL keyword_create(keyword, name="SCF_TYPE", &
description="Type of scaling function used in the wavelet approach, the total energy depends on this choice,"// &
"and the convergence with respect to cutoff depends on the selected scaling functions."// &
"Possible values are 8,14,16,20,24,30,40,50,60,100 ", &
usage="SCF_TYPE integer", &
n_var=1, default_i_val=40)
CALL keyword_create( &
keyword, name="SCF_TYPE", &
description="Type of scaling function used in the wavelet approach, the total energy depends on this choice,"// &
"and the convergence with respect to cutoff depends on the selected scaling functions."// &
"Possible values are 8,14,16,20,24,30,40,50,60,100 ", &
usage="SCF_TYPE integer", &
n_var=1, default_i_val=40)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -590,14 +593,15 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL keyword_create(keyword, name="BOUNDARY_CONDITIONS", &
enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), &
enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', &
'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), &
enum_i_vals=(/PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC/), &
description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// &
"Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", &
usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=PERIODIC_BC)
CALL keyword_create( &
keyword, name="BOUNDARY_CONDITIONS", &
enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), &
enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', &
'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), &
enum_i_vals=(/PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC/), &
description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// &
"Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", &
usage="BOUNDARY_CONDITIONS <bc_type>", default_i_val=PERIODIC_BC)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -625,14 +629,15 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="NEUMANN_DIRECTIONS", &
enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), &
enum_i_vals=(/neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ/), &
description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// &
"periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// &
"the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// &
"boundaries of the simulation cell.", &
usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannXYZ)
CALL keyword_create( &
keyword, name="NEUMANN_DIRECTIONS", &
enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), &
enum_i_vals=(/neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ/), &
description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// &
"periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// &
"the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// &
"boundaries of the simulation cell.", &
usage="NEUMANN_DIRECTIONS <direction>", default_i_val=neumannXYZ)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -669,16 +674,17 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="DIELECTRIC_FUNCTION_TYPE", &
enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), &
enum_i_vals=(/rho_dependent, spatially_dependent, spatially_rho_dependent/), &
enum_desc=s2a("Dielectric constant as a function of the electron density "// &
"as e.g. proposed within the SCCS model.", &
"Various regions with different dielectric constants.", &
"Various regions with different dielectric constants. The dielectric constant decays to 1.0, "// &
"wherever the electron density is present."), &
description="Preferred type for the dielectric constant function.", &
usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
CALL keyword_create( &
keyword, name="DIELECTRIC_FUNCTION_TYPE", &
enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), &
enum_i_vals=(/rho_dependent, spatially_dependent, spatially_rho_dependent/), &
enum_desc=s2a("Dielectric constant as a function of the electron density "// &
"as e.g. proposed within the SCCS model.", &
"Various regions with different dielectric constants.", &
"Various regions with different dielectric constants. The dielectric constant decays to 1.0, "// &
"wherever the electron density is present."), &
description="Preferred type for the dielectric constant function.", &
usage="DIELECTRIC_FUNCTION_TYPE <method>", default_i_val=rho_dependent)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -700,18 +706,19 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="DERIVATIVE_METHOD", &
enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), &
enum_i_vals=(/derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, &
derivative_cd3, derivative_cd5, derivative_cd7/), &
enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", &
"3-point central difference derivative.", &
"5-point central difference derivative.", &
"7-point central difference derivative (recommended)."), &
description="Preferred method for evaluating the gradient of ln(eps).", &
usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
CALL keyword_create( &
keyword, name="DERIVATIVE_METHOD", &
enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), &
enum_i_vals=(/derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, &
derivative_cd3, derivative_cd5, derivative_cd7/), &
enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", &
"FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", &
"3-point central difference derivative.", &
"5-point central difference derivative.", &
"7-point central difference derivative (recommended)."), &
description="Preferred method for evaluating the gradient of ln(eps).", &
usage="DERIVATIVE_METHOD <method>", default_i_val=derivative_cd7)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -983,9 +990,10 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="PLANAR", &
description="Parameters for creating planar (rectangular) Dirichlet boundary regions with given vertices.", &
n_keywords=7, n_subsections=0, repeats=.TRUE.)
CALL section_create( &
section, name="PLANAR", &
description="Parameters for creating planar (rectangular) Dirichlet boundary regions with given vertices.", &
n_keywords=7, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
@ -1016,11 +1024,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="N_PRTN", &
description="The number of partitions along the edges for tiling the rectangular region. If the edges "// &
"have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
usage="N_PRTN <integer> <integer>", &
n_var=2, default_i_vals=(/1, 1/))
CALL keyword_create( &
keyword, name="N_PRTN", &
description="The number of partitions along the edges for tiling the rectangular region. If the edges "// &
"have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
usage="N_PRTN <integer> <integer>", &
n_var=2, default_i_vals=(/1, 1/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1098,11 +1107,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="N_PRTN", &
description="The number of partitions along the face edges of the prism for tiling. If the edges "// &
"have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
usage="N_PRTN <integer> <integer>", &
n_var=2, default_i_vals=(/1, 1/))
CALL keyword_create( &
keyword, name="N_PRTN", &
description="The number of partitions along the face edges of the prism for tiling. If the edges "// &
"have different lengths, from the two given values, the larger one will be assigned to the longer edge.", &
usage="N_PRTN <integer> <integer>", &
n_var=2, default_i_vals=(/1, 1/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1118,11 +1128,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="delta_alpha", &
description="A central angle specifying the gap between the faces of the n-gonal prism. To avoide overlap "// &
"between the cuboids (of the given thickness) built on top of the faces, a larger value is required if the"// &
" number of faces (N_SIDES) is quite few and/or the base radius is fairly small.", &
usage="delta_alpha <real>", default_r_val=0.05_dp, unit_str="rad")
CALL keyword_create( &
keyword, name="delta_alpha", &
description="A central angle specifying the gap between the faces of the n-gonal prism. To avoide overlap "// &
"between the cuboids (of the given thickness) built on top of the faces, a larger value is required if the"// &
" number of faces (N_SIDES) is quite few and/or the base radius is fairly small.", &
usage="delta_alpha <real>", default_r_val=0.05_dp, unit_str="rad")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

61
src/input_cp2k_properties_dft.F
View file

@ -156,28 +156,29 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. "// &
"They differ in effectiveness, cost of construction, cost of application. "// &
"Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_none, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
"NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
"requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
"This preconditioner is recommended for almost all systems, except very large systems where "// &
"make_preconditioner would dominate the total computational cost.", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, "// &
"might be somewhat less robust. Recommended for large systems.", &
"Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
"Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
"use for very large systems.", &
"Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
CALL keyword_create( &
keyword, name="PRECONDITIONER", &
description="Type of preconditioner to be used with all minimization schemes. "// &
"They differ in effectiveness, cost of construction, cost of application. "// &
"Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
usage="PRECONDITIONER FULL_ALL", &
default_i_val=ot_precond_none, &
enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
"NONE"), &
enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
"requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
"This preconditioner is recommended for almost all systems, except very large systems where "// &
"make_preconditioner would dominate the total computational cost.", &
"Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
"but cheaper to construct, "// &
"might be somewhat less robust. Recommended for large systems.", &
"Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
"Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
"use for very large systems.", &
"Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
"skip preconditioning"), &
enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -231,9 +232,10 @@ CONTAINS
CALL section_create(subsection, "PRINT", "printing of information during the linear response calculation", &
repeats=.FALSE.)
CALL cp_print_key_section_create(print_key, "program_run_info", &
description="Controls the printing of basic iteration information during the LINRES calculation", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "program_run_info", &
description="Controls the printing of basic iteration information during the LINRES calculation", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
@ -1000,10 +1002,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="COEFF", &
description="Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only ", &
usage="COEFF 1.0 -1.0", &
type_of_var=real_t, n_var=-1)
CALL keyword_create( &
keyword, name="COEFF", &
description="Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only ", &
usage="COEFF 1.0 -1.0", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

50
src/input_cp2k_qmmm.F
View file

@ -216,10 +216,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="DELTA_CHARGE", &
description="Additional net charge relative to that specified in DFT section. Used automatically by force mixing", &
usage="DELTA_CHARGE q", default_i_val=0, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
CALL keyword_create( &
keyword, name="DELTA_CHARGE", &
description="Additional net charge relative to that specified in DFT section. Used automatically by force mixing", &
usage="DELTA_CHARGE q", default_i_val=0, &
n_var=1, type_of_var=integer_t, repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -485,10 +486,11 @@ CONTAINS
![NB] also, breakable bonds?
! BUFFER_LINKS subsection
NULLIFY (subsection)
CALL section_create(subsection, name="BUFFER_LINKS", &
description="Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation."// &
"Ignored - need to implement buffer selection by atom and walking of connectivity data.", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
CALL section_create( &
subsection, name="BUFFER_LINKS", &
description="Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation."// &
"Ignored - need to implement buffer selection by atom and walking of connectivity data.", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (link_subsection)
CALL create_qmmm_link_section(link_subsection)
@ -749,9 +751,10 @@ CONTAINS
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Laino2006/))
CALL keyword_create(keyword, name="GMAX", &
description="Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.", &
usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
CALL keyword_create( &
keyword, name="GMAX", &
description="Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.", &
usage="GMAX <real>", n_var=1, default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -994,10 +997,11 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="CORR_RADIUS", &
description="Overwrite the specification of the correction radius only for the MM atom involved in the link."// &
"Default is to use the same correction radius as for the specified type.", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
CALL keyword_create( &
keyword, name="CORR_RADIUS", &
description="Overwrite the specification of the correction radius only for the MM atom involved in the link."// &
"Default is to use the same correction radius as for the specified type.", &
usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1126,10 +1130,11 @@ CONTAINS
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="CORR_RADIUS", &
description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", &
usage="RADIUS real", n_var=1, unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
CALL keyword_create( &
keyword, name="CORR_RADIUS", &
description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", &
usage="RADIUS real", n_var=1, unit_str="angstrom", &
default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom"))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
@ -1322,9 +1327,10 @@ CONTAINS
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, "PERIODIC_INFO", &
description="Controls the printing of information regarding the periodic boundary condition.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL cp_print_key_section_create( &
print_key, "PERIODIC_INFO", &
description="Controls the printing of information regarding the periodic boundary condition.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)

7
src/input_cp2k_rsgrid.F
View file

@ -47,9 +47,10 @@ CONTAINS
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="RS_GRID", &
description="Set options that influence how the realspace grids are being distributed in parallel runs.", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
CALL section_create( &
section, name="RS_GRID", &
description="Set options that influence how the realspace grids are being distributed in parallel runs.", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
CALL keyword_create(keyword, name="DISTRIBUTION_TYPE", &

118
src/input_cp2k_subsys.F
View file

@ -187,26 +187,27 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SYMMETRY", &
description="Imposes an initial cell symmetry.", &
usage="SYMMETRY monoclinic", &
enum_desc=s2a("No cell symmetry", &
"Triclinic (a &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
"Monoclinic (a &ne; b &ne; c &ne; a, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
"Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (alias for TETRAGONAL_AB)", &
"Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
"Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
"Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "ORTHORHOMBIC", "TETRAGONAL_AB", "TETRAGONAL_AC", &
"TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", "HEXAGONAL", "CUBIC"), &
enum_i_vals=(/cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_orthorhombic, &
cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal, cell_sym_cubic/), &
default_i_val=cell_sym_none)
CALL keyword_create( &
keyword, name="SYMMETRY", &
description="Imposes an initial cell symmetry.", &
usage="SYMMETRY monoclinic", &
enum_desc=s2a("No cell symmetry", &
"Triclinic (a &ne; b &ne; c &ne; a, &alpha; &ne; &beta; &ne; &gamma; &ne; &alpha; &ne; 90&deg;)", &
"Monoclinic (a &ne; b &ne; c &ne; a, &alpha; = &gamma; = 90&deg;, &beta; &ne; 90&deg;)", &
"Orthorhombic (a &ne; b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = b &ne; c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a = c &ne; b, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (a &ne; b = c, &alpha; = &beta; = &gamma; = 90&deg;)", &
"Tetragonal (alias for TETRAGONAL_AB)", &
"Rhombohedral (a = b = c, &alpha; = &beta; = &gamma; &ne; 90&deg;)", &
"Hexagonal (a = b &ne; c, &alpha; = &beta; = 90&deg;, &gamma; = 60&deg;)", &
"Cubic (a = b = c, &alpha; = &beta; = &gamma; = 90&deg;)"), &
enum_c_vals=s2a("NONE", "TRICLINIC", "MONOCLINIC", "ORTHORHOMBIC", "TETRAGONAL_AB", "TETRAGONAL_AC", &
"TETRAGONAL_BC", "TETRAGONAL", "RHOMBOHEDRAL", "HEXAGONAL", "CUBIC"), &
enum_i_vals=(/cell_sym_none, cell_sym_triclinic, cell_sym_monoclinic, cell_sym_orthorhombic, &
cell_sym_tetragonal_ab, cell_sym_tetragonal_ac, cell_sym_tetragonal_bc, &
cell_sym_tetragonal_ab, cell_sym_rhombohedral, cell_sym_hexagonal, cell_sym_cubic/), &
default_i_val=cell_sym_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -849,31 +850,32 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_", &
repeats=.TRUE., type_of_var=lchar_t, &
description="<u>CP2K Basis Set Standard Format</u>"//newline// &
"<pre>"//newline// &
"Element symbol Name of the basis set Alias names"//newline// &
"nset (repeat the following block of lines nset times)"//newline// &
"n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
"a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
"a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//newline// &
newline// &
newline// &
"nset : Number of exponent sets"//newline// &
"n : Principle quantum number (only for orbital label printing)"//newline// &
"lmax : Maximum angular momentum quantum number l"//newline// &
"lmin : Minimum angular momentum quantum number l"//newline// &
"nshell(l): Number of shells for angular momentum quantum number l"//newline// &
"a : Exponent"//newline// &
"c : Contraction coefficient"//newline// &
"</pre>"//newline// &
"Source: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt")
CALL keyword_create( &
keyword, name="_DEFAULT_KEYWORD_", &
repeats=.TRUE., type_of_var=lchar_t, &
description="<u>CP2K Basis Set Standard Format</u>"//newline// &
"<pre>"//newline// &
"Element symbol Name of the basis set Alias names"//newline// &
"nset (repeat the following block of lines nset times)"//newline// &
"n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//newline// &
"a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
" . . . . ."//newline// &
"a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//newline// &
"a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//newline// &
newline// &
newline// &
"nset : Number of exponent sets"//newline// &
"n : Principle quantum number (only for orbital label printing)"//newline// &
"lmax : Maximum angular momentum quantum number l"//newline// &
"lmin : Minimum angular momentum quantum number l"//newline// &
"nshell(l): Number of shells for angular momentum quantum number l"//newline// &
"a : Exponent"//newline// &
"c : Contraction coefficient"//newline// &
"</pre>"//newline// &
"Source: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1075,12 +1077,13 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="AUX_FIT_BASIS_SET", &
variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
description="DEPRECATED (use BASIS_SET): The auxliliary basis set (GTO type) for auxiliary density matrix method", &
usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
citations=(/Guidon2010/), &
n_var=1)
CALL keyword_create( &
keyword, name="AUX_FIT_BASIS_SET", &
variants=s2a("AUXILIARY_FIT_BASIS_SET", "AUX_FIT_BASIS"), &
description="DEPRECATED (use BASIS_SET): The auxliliary basis set (GTO type) for auxiliary density matrix method", &
usage="AUX_FIT_BASIS_SET DZVP", default_c_val=" ", &
citations=(/Guidon2010/), &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! end of old basis set keywords
@ -1597,12 +1600,13 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MULTIPLE_UNIT_CELL", &
description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
"assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
"in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
"specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
n_var=3, default_i_vals=(/1, 1, 1/), repeats=.FALSE.)
CALL keyword_create( &
keyword, name="MULTIPLE_UNIT_CELL", &
description="Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
"assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
"in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
"specification.", usage="MULTIPLE_UNIT_CELL 1 1 1", &
n_var=3, default_i_vals=(/1, 1, 1/), repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

28
src/input_cp2k_transport.F
View file

@ -170,14 +170,15 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="ROW_DISTRIBUTION", &
description="How to distribute matrix rows over tasks.", &
enum_c_vals=s2a("DBCSR", "CEILING", "FLOOR"), &
enum_desc=s2a("Each task holds floor(N_BLOCK/TASKS_PER_POINT) DBCSR block rows for a total of N_BLOCK block rows", &
"Each task holds ceiling(N/TASKS_PER_POINT) rows for a total of N matrix rows", &
"Each task holds floor(N/TASKS_PER_POINT) rows for a total of N matrix rows"), &
enum_i_vals=(/csr_dbcsr_blkrow_dist, csr_eqrow_ceil_dist, csr_eqrow_floor_dist/), &
default_i_val=csr_eqrow_floor_dist)
CALL keyword_create( &
keyword, name="ROW_DISTRIBUTION", &
description="How to distribute matrix rows over tasks.", &
enum_c_vals=s2a("DBCSR", "CEILING", "FLOOR"), &
enum_desc=s2a("Each task holds floor(N_BLOCK/TASKS_PER_POINT) DBCSR block rows for a total of N_BLOCK block rows", &
"Each task holds ceiling(N/TASKS_PER_POINT) rows for a total of N matrix rows", &
"Each task holds floor(N/TASKS_PER_POINT) rows for a total of N matrix rows"), &
enum_i_vals=(/csr_dbcsr_blkrow_dist, csr_eqrow_ceil_dist, csr_eqrow_floor_dist/), &
default_i_val=csr_eqrow_floor_dist)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -207,11 +208,12 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="CUTOUT", &
description="Degrees of freedom at the beginning and the end of the structure (in the number of atoms) "// &
"where the density should not be changed.", &
usage="CUTOUT <integer> <integer>", &
n_var=2, default_i_vals=(/0, 0/))
CALL keyword_create( &
keyword, name="CUTOUT", &
description="Degrees of freedom at the beginning and the end of the structure (in the number of atoms) "// &
"where the density should not be changed.", &
usage="CUTOUT <integer> <integer>", &
n_var=2, default_i_vals=(/0, 0/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

60
src/input_cp2k_xc.F
View file

@ -82,20 +82,22 @@ CONTAINS
Tao2003, Wellendorff2012/))
NULLIFY (subsection, keyword)
CALL keyword_create(keyword, name="_SECTION_PARAMETERS_", &
description="Shortcut for the most common functional combinations.", &
usage="&xc_functional BLYP", &
enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", "TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
enum_desc=s2a("B3LYP", &
"PBE0. See note in section XC/XC_FUNCTIONAL/PBE.", &
"BLYP", "BP", "PADE", "Alias for PADE", &
"PBE. See note in section XC/XC_FUNCTIONAL/PBE.", &
"TPSS", "HCTH120", "OLYP", &
"BEEFVDW", "NO_SHORTCUT", "NONE"), &
default_i_val=xc_funct_no_shortcut, &
lone_keyword_i_val=xc_funct_no_shortcut)
CALL keyword_create( &
keyword, name="_SECTION_PARAMETERS_", &
description="Shortcut for the most common functional combinations.", &
usage="&xc_functional BLYP", &
enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
"TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
enum_desc=s2a("B3LYP", &
"PBE0. See note in section XC/XC_FUNCTIONAL/PBE.", &
"BLYP", "BP", "PADE", "Alias for PADE", &
"PBE. See note in section XC/XC_FUNCTIONAL/PBE.", &
"TPSS", "HCTH120", "OLYP", &
"BEEFVDW", "NO_SHORTCUT", "NONE"), &
default_i_val=xc_funct_no_shortcut, &
lone_keyword_i_val=xc_funct_no_shortcut)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -571,9 +573,10 @@ enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", "TPSS", "HC
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, "scale_x", &
description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
default_r_val=-1._dp)
CALL keyword_create( &
keyword, "scale_x", &
description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
default_r_val=-1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, "scale_c", &
@ -1077,17 +1080,18 @@ enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", "TPSS", "HC
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="FUNCTIONAL_ROUTINE", &
description="Select the code for xc calculation", &
usage="FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)", &
default_i_val=xc_new_f_routine, &
enum_c_vals=s2a("NEW", "OLD", "TEST_LSD", "DEBUG"), &
enum_i_vals=(/xc_new_f_routine, xc_old_f_routine, &
xc_test_lsd_f_routine, xc_debug_new_routine/), &
enum_desc=s2a("Use new code for exchange-correlation functional calculation", &
"Use old code for exchange-correlation functional calculation", &
"Use test local-spin-density approximation code for exchange-correlation functional calculation", &
"Use debug new code for exchange-correlation functional calculation"))
CALL keyword_create( &
keyword, name="FUNCTIONAL_ROUTINE", &
description="Select the code for xc calculation", &
usage="FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)", &
default_i_val=xc_new_f_routine, &
enum_c_vals=s2a("NEW", "OLD", "TEST_LSD", "DEBUG"), &
enum_i_vals=(/xc_new_f_routine, xc_old_f_routine, &
xc_test_lsd_f_routine, xc_debug_new_routine/), &
enum_desc=s2a("Use new code for exchange-correlation functional calculation", &
"Use old code for exchange-correlation functional calculation", &
"Use test local-spin-density approximation code for exchange-correlation functional calculation", &
"Use debug new code for exchange-correlation functional calculation"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

43
src/input_optimize_basis.F
View file

@ -97,32 +97,35 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="BASIS_COMBINATIONS", &
description="If multiple atomic kinds are fitted at the same time, this keyword "// &
"allows to specify which basis sets should be used together in optimization (underived set ID=0). "// &
"If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input", &
repeats=.TRUE., &
usage="BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) ... ", type_of_var=integer_t, n_var=-1)
CALL keyword_create( &
keyword, name="BASIS_COMBINATIONS", &
description="If multiple atomic kinds are fitted at the same time, this keyword "// &
"allows to specify which basis sets should be used together in optimization (underived set ID=0). "// &
"If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input", &
repeats=.TRUE., &
usage="BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) ... ", type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="RESIDUUM_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"residuum of the different basis combinations. "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="RESIDUUM_WEIGHT REAL ", default_r_val=1.0_dp)
CALL keyword_create( &
keyword, name="RESIDUUM_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"residuum of the different basis combinations. "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="RESIDUUM_WEIGHT REAL ", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="CONDITION_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"condition number of different basis combinations (LOG(cond) is used). "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="CONTITION_WEIGHT REAL ", default_r_val=1.0_dp)
CALL keyword_create( &
keyword, name="CONDITION_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"condition number of different basis combinations (LOG(cond) is used). "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="CONTITION_WEIGHT REAL ", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

23
src/linesearch.F
View file

@ -131,17 +131,18 @@ CONTAINS
CALL section_create(section, "LINE_SEARCH", repeats=.FALSE., &
description="Detail settings or linesearch method.")
CALL keyword_create(keyword, name="METHOD", &
description="Linesearch method.", &
default_i_val=linesearch_method_adapt, &
enum_c_vals=s2a("ADAPT", "3PNT", "2PNT", "GOLD", "NONE"), &
enum_desc=s2a("extrapolates usually based on 3 points, uses additional points on demand, very robust.", &
"extrapolate based on 3 points", &
"extrapolate based on 2 points and the slope (super fast, but might get stuck at saddle points)", &
"perform 1D golden section search of the minimum (very expensive)", &
"always take steps of fixed INITIAL_STEP_SIZE"), &
enum_i_vals=(/linesearch_method_adapt, linesearch_method_3pnt, linesearch_method_2pnt, &
linesearch_method_gold, linesearch_method_none/))
CALL keyword_create( &
keyword, name="METHOD", &
description="Linesearch method.", &
default_i_val=linesearch_method_adapt, &
enum_c_vals=s2a("ADAPT", "3PNT", "2PNT", "GOLD", "NONE"), &
enum_desc=s2a("extrapolates usually based on 3 points, uses additional points on demand, very robust.", &
"extrapolate based on 3 points", &
"extrapolate based on 2 points and the slope (super fast, but might get stuck at saddle points)", &
"perform 1D golden section search of the minimum (very expensive)", &
"always take steps of fixed INITIAL_STEP_SIZE"), &
enum_i_vals=(/linesearch_method_adapt, linesearch_method_3pnt, linesearch_method_2pnt, &
linesearch_method_gold, linesearch_method_none/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

21
src/matrix_exp.F
View file

@ -766,7 +766,8 @@ CONTAINS
!$OMP PARALLEL DO PRIVATE(icol_local) DEFAULT(NONE) SHARED(V_mats,norm1,ncol_local)
DO icol_local = 1, ncol_local
V_mats(1)%matrix%local_data(:, icol_local) = V_mats(1)%matrix%local_data(:, icol_local)/norm1(icol_local)
V_mats(1)%matrix%local_data(:, icol_local+ncol_local) = V_mats(1)%matrix%local_data(:, icol_local+ncol_local)/norm1(icol_local)
V_mats(1)%matrix%local_data(:, icol_local+ncol_local) = &
V_mats(1)%matrix%local_data(:, icol_local+ncol_local)/norm1(icol_local)
END DO
! arnoldi subspace procedure to get H_approx
@ -789,7 +790,8 @@ CONTAINS
!$OMP PARALLEL DO DEFAULT(NONE) SHARED(results,V_mats,ncol_local,l,i)
DO icol_local = 1, ncol_local
results(icol_local) = SUM(V_mats(l)%matrix%local_data(:, icol_local)*V_mats(i)%matrix%local_data(:, icol_local))+ &
SUM(V_mats(l)%matrix%local_data(:, icol_local+ncol_local)*V_mats(i)%matrix%local_data(:, icol_local+ncol_local))
SUM(V_mats(l)%matrix%local_data(:, icol_local+ncol_local)* &
V_mats(i)%matrix%local_data(:, icol_local+ncol_local))
END DO
CALL mp_sum(results, col_group)
@ -799,8 +801,9 @@ CONTAINS
H_approx_save(l, i-1, icol_local) = results(icol_local)
V_mats(i)%matrix%local_data(:, icol_local) = V_mats(i)%matrix%local_data(:, icol_local)- &
results(icol_local)*V_mats(l)%matrix%local_data(:, icol_local)
V_mats(i)%matrix%local_data(:, icol_local+ncol_local) = V_mats(i)%matrix%local_data(:, icol_local+ncol_local)- &
results(icol_local)*V_mats(l)%matrix%local_data(:, icol_local+ncol_local)
V_mats(i)%matrix%local_data(:, icol_local+ncol_local) = &
V_mats(i)%matrix%local_data(:, icol_local+ncol_local)- &
results(icol_local)*V_mats(l)%matrix%local_data(:, icol_local+ncol_local)
END DO
END DO
@ -935,10 +938,12 @@ CONTAINS
DO icol_local = 1, ncol_local
DO idim = 1, mydim
prefac = H_approx(idim, 1, icol_local)*norm1(icol_local)
mos_next(1)%matrix%local_data(:, icol_local) = mos_next(1)%matrix%local_data(:, icol_local)+ &
V_mats(idim)%matrix%local_data(:, icol_local)*prefac
mos_next(2)%matrix%local_data(:, icol_local) = mos_next(2)%matrix%local_data(:, icol_local)+ &
V_mats(idim)%matrix%local_data(:, icol_local+ncol_local)*prefac
mos_next(1)%matrix%local_data(:, icol_local) = &
mos_next(1)%matrix%local_data(:, icol_local)+ &
V_mats(idim)%matrix%local_data(:, icol_local)*prefac
mos_next(2)%matrix%local_data(:, icol_local) = &
mos_next(2)%matrix%local_data(:, icol_local)+ &
V_mats(idim)%matrix%local_data(:, icol_local+ncol_local)*prefac
END DO
END DO
END IF

19
src/mode_selective.F
View file

@ -380,8 +380,10 @@ CONTAINS
DO j = 1, nrep
DO i = 1, nrep
IF (i .NE. j) THEN
ms_vib%b_vec(:, j) = ms_vib%b_vec(:, j)-DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, i))*ms_vib%b_vec(:, i)
ms_vib%b_vec(:, j) = ms_vib%b_vec(:, j)/SQRT(DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, j)))
ms_vib%b_vec(:, j) = &
ms_vib%b_vec(:, j)-DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, i))*ms_vib%b_vec(:, i)
ms_vib%b_vec(:, j) = &
ms_vib%b_vec(:, j)/SQRT(DOT_PRODUCT(ms_vib%b_vec(:, j), ms_vib%b_vec(:, j)))
END IF
END DO
END DO
@ -684,9 +686,10 @@ CONTAINS
output_unit = cp_logger_get_default_io_unit(logger)
CALL section_vals_val_get(ms_vib_section, "RESTART_FILE_NAME", c_val=ms_filename)
IF (ms_filename == "") output_molden = cp_print_key_unit_nr(logger, input, &
"VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB", extension=".mol", file_status='UNKNOWN', &
file_action="READ")
IF (ms_filename == "") output_molden = &
cp_print_key_unit_nr(logger, input, "VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB", &
extension=".mol", file_status='UNKNOWN', &
file_action="READ")
IF (para_env%mepos == para_env%source) THEN
IF (ms_filename == "") THEN
@ -1290,7 +1293,8 @@ CONTAINS
tmp_resid = 0._dp
DO j = 1, count1
DO i = 1, ms_vib%mat_size
tmp_resid(:, j) = tmp_resid(:, j)+approx_H(i, map1(j, 1))*(ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
tmp_resid(:, j) = tmp_resid(:, j)+approx_H(i, map1(j, 1))* &
(ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
END DO
END DO
@ -1314,7 +1318,8 @@ CONTAINS
IF (count1 .NE. 0) THEN
DO j = 1, count1
DO i = 1, ms_vib%mat_size
residuum(:, j) = residuum(:, j)+approx_H(i, map1(j, 1))*(ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
residuum(:, j) = residuum(:, j)+approx_H(i, map1(j, 1))* &
(ms_vib%s_mat(:, i)-eigenval(map1(j, 1))*ms_vib%b_mat(:, i))
END DO
ind(j) = map1(j, 1)
END DO

5
src/motion/gopt_f77_methods.F
View file

@ -244,8 +244,9 @@ USE cp_log_handling, ONLY: cp_logger_type
avgs_section => section_vals_get_subs_vals(work, "AVERAGES")
CALL section_vals_get(work, explicit=explicit)
IF (.NOT. explicit) &
CALL cp_abort(__LOCATION__, &
"Cell optimization at finite temperature was requested. MD section MUST be provided in the input file!")
CALL cp_abort( &
__LOCATION__, &
"Cell optimization at finite temperature was requested. MD section MUST be provided in the input file!")
! Only NVT ensemble is allowed..
CALL section_vals_val_get(gopt_env%motion_section, "MD%ENSEMBLE", i_val=ensemble)
IF (ensemble /= nvt_ensemble) &

8
src/motion/helium_interactions.F
View file

@ -564,10 +564,10 @@ CONTAINS
fp = 0.0_dp
END IF
dvij = angstrom*(10.8_dp/2.9673_dp)*((-13.353384_dp*544850.4_dp)* &
EXP(-13.353384_dp*x)-fp+f*(((10.0_dp*0.1781_dp)*x2+ &
(8.0_dp*0.4253785_dp))*x2+(6.0_dp*1.3732412_dp))*x2*x2*x2/x)/( &
r*kelvin)
dvij = angstrom*(10.8_dp/2.9673_dp)*( &
(-13.353384_dp*544850.4_dp)*EXP(-13.353384_dp*x)-fp+ &
f*(((10.0_dp*0.1781_dp)*x2+(8.0_dp*0.4253785_dp))*x2+(6.0_dp*1.3732412_dp))* &
x2*x2*x2/x)/(r*kelvin)
RETURN
END FUNCTION helium_d_vij

12
src/motion/helium_methods.F
View file

@ -573,13 +573,11 @@ CONTAINS
x1 = angstrom*0.5_dp*helium%cell_size
! 10.8 is in Kelvin, x1 needs to be in Angstrom,
! since 2.9673 is in Angstrom
helium%e_corr = (twopi* &
helium%density/angstrom**3*10.8_dp*(544850.4_dp* &
EXP(-13.353384_dp*x1/2.9673_dp)*(2.9673_dp/13.353384_dp)**3* &
(2.0_dp+2.0_dp*13.353384_dp*x1/2.9673_dp+(13.353384_dp* &
x1/2.9673_dp)**2)-(((0.1781_dp/7.0_dp*(2.9673_dp/x1)**2+ &
0.4253785_dp/5.0_dp)*(2.9673_dp/x1)**2+1.3732412_dp/3.0_dp)* &
(2.9673_dp/x1)**3)*2.9673_dp**3))/kelvin
helium%e_corr = (twopi*helium%density/angstrom**3*10.8_dp* &
(544850.4_dp*EXP(-13.353384_dp*x1/2.9673_dp)*(2.9673_dp/13.353384_dp)**3* &
(2.0_dp+2.0_dp*13.353384_dp*x1/2.9673_dp+(13.353384_dp*x1/2.9673_dp)**2)- &
(((0.1781_dp/7.0_dp*(2.9673_dp/x1)**2+0.4253785_dp/5.0_dp)*(2.9673_dp/x1)**2+ &
1.3732412_dp/3.0_dp)*(2.9673_dp/x1)**3)*2.9673_dp**3))/kelvin
END IF
END IF

7
src/motion/input_cp2k_md.F
View file

@ -491,9 +491,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="VARIABLE_VOLUME", &
description="Enables the possibility to read a CELL file with information on the CELL size during the MD.", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL keyword_create( &
keyword, name="VARIABLE_VOLUME", &
description="Enables the possibility to read a CELL file with information on the CELL size during the MD.", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

78
src/motion/input_cp2k_vib.F
View file

@ -63,13 +63,14 @@ CONTAINS
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="VIBRATIONAL_ANALYSIS", &
description="Section to setup parameters to perform a Normal Modes, vibrational, or phonon analysis. "// &
"Vibrations are computed using finite differences, "// &
"which implies a very tight (e.g. 1E-8) threshold is needed for EPS_SCF to get accurate low frequencies. "// &
"The analysis assumes a stationary state (minimum or TS),"// &
" i.e. tight geometry optimization (MAX_FORCE) is needed as well.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL section_create( &
section, name="VIBRATIONAL_ANALYSIS", &
description="Section to setup parameters to perform a Normal Modes, vibrational, or phonon analysis. "// &
"Vibrations are computed using finite differences, "// &
"which implies a very tight (e.g. 1E-8) threshold is needed for EPS_SCF to get accurate low frequencies. "// &
"The analysis assumes a stationary state (minimum or TS),"// &
" i.e. tight geometry optimization (MAX_FORCE) is needed as well.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, name="DX", &
@ -243,25 +244,27 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="EPS_NORM", &
description="Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm "// &
"of the residuum vectors ", &
usage="EPS_NORM {REAL}", default_r_val=2.0E-6_dp)
CALL keyword_create( &
keyword, name="EPS_NORM", &
description="Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm "// &
"of the residuum vectors ", &
usage="EPS_NORM {REAL}", default_r_val=2.0E-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="INITIAL_GUESS", &
description="The type of initial guess for the normal modes", &
usage="INITIAL_GUESS BFGS_HESS", &
default_i_val=ms_guess_atomic, &
enum_c_vals=s2a("BFGS_HESS", "ATOMIC", "RESTART", "RESTART_VEC", "MOLDEN_RESTART"), &
enum_desc=s2a("get the first displacement vector out of the BFGS approximate Hessian", &
"use random displacements for a set of atoms specified", &
"use data from MS_RESTART as initial guess", &
"use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis", &
"use the .mol file of a former run, to restart a vector"// &
"(similar to Restart_vec, but a different file FORMAT is used)"), &
enum_i_vals=(/ms_guess_bfgs, ms_guess_atomic, ms_guess_restart, ms_guess_restart_vec, ms_guess_molden/))
CALL keyword_create( &
keyword, name="INITIAL_GUESS", &
description="The type of initial guess for the normal modes", &
usage="INITIAL_GUESS BFGS_HESS", &
default_i_val=ms_guess_atomic, &
enum_c_vals=s2a("BFGS_HESS", "ATOMIC", "RESTART", "RESTART_VEC", "MOLDEN_RESTART"), &
enum_desc=s2a("get the first displacement vector out of the BFGS approximate Hessian", &
"use random displacements for a set of atoms specified", &
"use data from MS_RESTART as initial guess", &
"use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis", &
"use the .mol file of a former run, to restart a vector"// &
"(similar to Restart_vec, but a different file FORMAT is used)"), &
enum_i_vals=(/ms_guess_bfgs, ms_guess_atomic, ms_guess_restart, ms_guess_restart_vec, ms_guess_molden/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -307,23 +310,26 @@ CONTAINS
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, name="INVOLVED_ATOMS", &
description="All parameters needed for the tracking of modes dominated by the motion of selected atoms ", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL section_create( &
section, name="INVOLVED_ATOMS", &
description="All parameters needed for the tracking of modes dominated by the motion of selected atoms ", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, name="RANGE", &
description=" Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked. "// &
" If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes", &
usage="RANGE {REAL} {REAL}", &
n_var=-1, type_of_var=real_t)
CALL keyword_create( &
keyword, name="RANGE", &
description=" Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked. "// &
" If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes", &
usage="RANGE {REAL} {REAL}", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="INVOLVED_ATOMS", &
description="Specifies the list of atoms on which the tracked eigenvector should have the highest value "// &
"similar to looking for the vibration of a set of atoms", &
usage="INVOLVED_ATOMS {integer} {integer} .. {integer}", &
n_var=-1, type_of_var=integer_t)
CALL keyword_create( &
keyword, name="INVOLVED_ATOMS", &
description="Specifies the list of atoms on which the tracked eigenvector should have the highest value "// &
"similar to looking for the vibration of a set of atoms", &
usage="INVOLVED_ATOMS {integer} {integer} .. {integer}", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

20
src/motion/mc/mc_ensembles.F
View file

@ -712,8 +712,9 @@ CONTAINS
EXIT
ENDIF
ENDDO
IF (molecule_type == 0) CALL cp_abort(__LOCATION__, &
'Did not choose a molecule type to conf change...PMTRAION_MOL should not be all 0.0')
IF (molecule_type == 0) CALL cp_abort( &
__LOCATION__, &
'Did not choose a molecule type to conf change...PMTRAION_MOL should not be all 0.0')
! now pick a molecule, automatically rejecting the move if the
! box is empty
@ -769,8 +770,9 @@ CONTAINS
EXIT
ENDIF
ENDDO
IF (molecule_type == 0) CALL cp_abort(__LOCATION__, &
'Did not choose a molecule type to translate...PMTRANS_MOL should not be all 0.0')
IF (molecule_type == 0) CALL cp_abort( &
__LOCATION__, &
'Did not choose a molecule type to translate...PMTRANS_MOL should not be all 0.0')
! now pick a molecule of that type
IF (ionode) &
@ -800,8 +802,9 @@ CONTAINS
EXIT
ENDIF
ENDDO
IF (molecule_type == 0) CALL cp_abort(__LOCATION__, &
'Did not choose a molecule type to rotate...PMROT_MOL should not be all 0.0')
IF (molecule_type == 0) CALL cp_abort( &
__LOCATION__, &
'Did not choose a molecule type to rotate...PMROT_MOL should not be all 0.0')
IF (ionode) &
CALL find_mc_test_molecule(mc_molecule_info, &
@ -1183,9 +1186,8 @@ CONTAINS
virial_stepsize(2) = 0.1
virial_stepsize(3) = 0.2
nbins = CEILING(virial_cutoffs(1)/virial_stepsize(1)+(virial_cutoffs(2)- &
virial_cutoffs(1))/virial_stepsize(2)+(virial_cutoffs(3)- &
virial_cutoffs(2))/virial_stepsize(3))
nbins = CEILING(virial_cutoffs(1)/virial_stepsize(1)+(virial_cutoffs(2)-virial_cutoffs(1))/ &
virial_stepsize(2)+(virial_cutoffs(3)-virial_cutoffs(2))/virial_stepsize(3))
! figure out what the default write unit is
iw = cp_logger_get_default_io_unit()

9
src/motion/mc/mc_moves.F
View file

@ -2179,7 +2179,8 @@ CONTAINS
exp_min_val, nswapmoves, &
weight_old, start_atom_swap, nunits_tot(box_number), nunits, nunits(molecule_type), &
mass(:, molecule_type), ldum, rdum, old_energy, &
ionode, .TRUE., mol_type(start_mol:end_mol), nchains(:, box_number), source, group, rng_stream, &
ionode, .TRUE., mol_type(start_mol:end_mol), nchains(:, box_number), &
source, group, rng_stream, &
avbmc_atom=avbmc_atom(molecule_type), &
rmin=avbmc_rmin(molecule_type), rmax=avbmc_rmax(molecule_type), move_type='out', &
target_atom=target_atom)
@ -2191,7 +2192,8 @@ CONTAINS
exp_min_val, nswapmoves, &
weight_old, start_atom_swap, nunits_tot(box_number), nunits, nunits(molecule_type), &
mass(:, molecule_type), ldum, rdum, old_energy, &
ionode, .TRUE., mol_type(start_mol:end_mol), nchains(:, box_number), source, group, rng_stream, &
ionode, .TRUE., mol_type(start_mol:end_mol), nchains(:, box_number), &
source, group, rng_stream, &
avbmc_atom=avbmc_atom(molecule_type), &
rmin=avbmc_rmin(molecule_type), rmax=avbmc_rmax(molecule_type), move_type='in', &
target_atom=target_atom)
@ -2203,7 +2205,8 @@ CONTAINS
exp_min_val, nswapmoves, &
weight_new, start_atom_swap, nunits_tot(box_number), nunits, nunits(molecule_type), &
mass(:, molecule_type), loverlap, new_energy, old_energy, &
ionode, .FALSE., mol_type(start_mol:end_mol), nchains(:, box_number), source, group, rng_stream, &
ionode, .FALSE., mol_type(start_mol:end_mol), nchains(:, box_number), &
source, group, rng_stream, &
avbmc_atom=avbmc_atom(molecule_type), &
rmin=avbmc_rmin(molecule_type), rmax=avbmc_rmax(molecule_type), move_type=move_type, &
target_atom=target_atom)

5
src/motion/mc/mc_types.F
View file

@ -1113,8 +1113,9 @@ CONTAINS
WRITE (iw, *) 'Number of molecule types ', nmol_types
WRITE (iw, *) '&MOLECULE sections found ', irep
END IF
CALL cp_abort(__LOCATION__, &
'Did not find MOLECULE sections for every molecule in the simulation (make sure both input files have all types)')
CALL cp_abort( &
__LOCATION__, &
'Did not find MOLECULE sections for every molecule in the simulation (make sure both input files have all types)')
ENDIF
ENDIF

11
src/motion/mc/tamc_run.F
View file

@ -563,8 +563,9 @@ CONTAINS
! Open possible Shake output units
simpar%info_constraint = cp_print_key_unit_nr(logger, constraint_section, "CONSTRAINT_INFO", &
extension=".shakeLog", log_filename=.FALSE.)
simpar%lagrange_multipliers = cp_print_key_unit_nr(logger, constraint_section, &
"LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
simpar%lagrange_multipliers = cp_print_key_unit_nr( &
logger, constraint_section, &
"LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
simpar%dump_lm = BTEST(cp_print_key_should_output(logger%iter_info, constraint_section, &
"LAGRANGE_MULTIPLIERS"), cp_p_file)
@ -1045,7 +1046,8 @@ CONTAINS
it1 = force_env%qs_env%sim_step
IF (output_unit > 0) THEN
WRITE (output_unit, '(a,l4)') "HMC|restart? ", force_env%meta_env%restart
WRITE (output_unit, '(a,3(f16.8,1x))') "HMC|Ep, Epx, Epz ", old_epx+force_env%meta_env%epot_s, old_epx, force_env%meta_env%epot_s
WRITE (output_unit, '(a,3(f16.8,1x))') &
"HMC|Ep, Epx, Epz ", old_epx+force_env%meta_env%epot_s, old_epx, force_env%meta_env%epot_s
WRITE (output_unit, '(a)') "#HMC| No | z.. | theta.. | ff_z... | ff_z/n |"
ENDIF
DO i = 1, nstep
@ -1225,7 +1227,8 @@ CONTAINS
CALL tamc_force(force_env, zpot=new_epz)
new_energy = new_epx+new_epz
IF (output_unit > 0) THEN
WRITE (output_unit, '(a,4(f16.8,1x))') "HMC|old Ep, Ekx, Epz, Epx ", old_epx+old_epz, hmc_ekin%initial_ekin, old_epz, old_epx
WRITE (output_unit, '(a,4(f16.8,1x))') &
"HMC|old Ep, Ekx, Epz, Epx ", old_epx+old_epz, hmc_ekin%initial_ekin, old_epz, old_epx
WRITE (output_unit, '(a,4(f16.8,1x))') "HMC|new Ep, Ekx, Epz, Epx ", new_energy, hmc_ekin%final_ekin, new_epz, new_epx
ENDIF
energy_term = new_energy-old_epx-old_epz+hmc_ekin%final_ekin-hmc_ekin%initial_ekin

5
src/motion/md_run.F
View file

@ -460,8 +460,9 @@ CONTAINS
! Open possible Shake output units
simpar%info_constraint = cp_print_key_unit_nr(logger, constraint_section, "CONSTRAINT_INFO", &
extension=".shakeLog", log_filename=.FALSE.)
simpar%lagrange_multipliers = cp_print_key_unit_nr(logger, constraint_section, &
"LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
simpar%lagrange_multipliers = cp_print_key_unit_nr( &
logger, constraint_section, &
"LAGRANGE_MULTIPLIERS", extension=".LagrangeMultLog", log_filename=.FALSE.)
simpar%dump_lm = BTEST(cp_print_key_should_output(logger%iter_info, constraint_section, &
"LAGRANGE_MULTIPLIERS"), cp_p_file)

9
src/motion/simpar_methods.F
View file

@ -240,10 +240,11 @@ CONTAINS
IF (simpar%ensemble == langevin_ensemble .OR. &
simpar%ensemble == reftraj_ensemble .OR. &
simpar%do_respa) THEN
CALL cp_warn(__LOCATION__, &
"The variable timestep has been required, however "// &
"this option is not available either with the Langevin ensemble or with the multiple timestep schme. "// &
"The run will proceed with constant timestep, as read from input.")
CALL cp_warn( &
__LOCATION__, &
"The variable timestep has been required, however "// &
"this option is not available either with the Langevin ensemble or with the multiple timestep schme. "// &
"The run will proceed with constant timestep, as read from input.")
END IF
END IF
END IF

10
src/motion/thermostat/thermostat_methods.F
View file

@ -298,9 +298,10 @@ CONTAINS
CALL get_atomic_kind_set(atomic_kind_set=atomic_kinds%els, shell_adiabatic=shell_adiabatic)
region_sections => section_vals_get_subs_vals(thermo_shell_section, "DEFINE_REGION")
CALL section_vals_val_get(thermo_shell_section, "REGION", i_val=region)
CALL setup_thermostat_info(thermostats%thermostat_info_shell, molecule_kinds_new%els, &
local_molecules, molecules_new, particles, region, simpar%ensemble, shell=shell_adiabatic, &
region_sections=region_sections, qmmm_env=qmmm_env)
CALL setup_thermostat_info( &
thermostats%thermostat_info_shell, molecule_kinds_new%els, &
local_molecules, molecules_new, particles, region, simpar%ensemble, shell=shell_adiabatic, &
region_sections=region_sections, qmmm_env=qmmm_env)
IF (shell_adiabatic) THEN
! Initialize thermostat
IF (thermostats%thermostat_shell%type_of_thermostat == do_thermo_nose) THEN
@ -558,7 +559,8 @@ CONTAINS
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE apply_thermostat_particles(thermostat, force_env, molecule_kind_set, molecule_set, &
particle_set, local_molecules, local_particles, group, shell_adiabatic, shell_particle_set, &
particle_set, local_molecules, local_particles, &
group, shell_adiabatic, shell_particle_set, &
core_particle_set, vel, shell_vel, core_vel)
TYPE(thermostat_type), POINTER :: thermostat

6
src/mp2.F
View file

@ -458,7 +458,8 @@ CONTAINS
Emp2_AA = 0.0_dp
Emp2_AA_Cou = 0.0_dp
Emp2_AA_ex = 0.0_dp
CALL mp2_direct_energy(dimen, nelec_alpha, nelec_alpha, mp2_biel, mp2_env, C_alpha, Auto_alpha, Emp2_AA, Emp2_AA_Cou, Emp2_AA_ex, &
CALL mp2_direct_energy(dimen, nelec_alpha, nelec_alpha, mp2_biel, &
mp2_env, C_alpha, Auto_alpha, Emp2_AA, Emp2_AA_Cou, Emp2_AA_ex, &
qs_env, rho, para_env, &
unit_nr)
IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.14)') 'MP2 Energy Alpha-Alpha = ', Emp2_AA
@ -467,7 +468,8 @@ CONTAINS
Emp2_BB = 0.0_dp
Emp2_BB_Cou = 0.0_dp
Emp2_BB_ex = 0.0_dp
CALL mp2_direct_energy(dimen, nelec_beta, nelec_beta, mp2_biel, mp2_env, C_beta, Auto_beta, Emp2_BB, Emp2_BB_Cou, Emp2_BB_ex, &
CALL mp2_direct_energy(dimen, nelec_beta, nelec_beta, mp2_biel, mp2_env, &
C_beta, Auto_beta, Emp2_BB, Emp2_BB_Cou, Emp2_BB_ex, &
qs_env, rho, para_env, &
unit_nr)
IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T56,F25.14)') 'MP2 Energy Beta-Beta= ', Emp2_BB

10
src/mp2_cphf.F
View file

@ -1950,8 +1950,9 @@ CONTAINS
CALL cp_fm_set_all(residual, 0.0_dp)
IF (.NOT. alpha_beta) THEN
DO iiB = 1, iiter
residual%local_data(1:nrow_local, 1:ncol_local) = residual%local_data(1:nrow_local, 1:ncol_local)+ &
b_small(iiB, 1)*Ax(iiB)%matrix%local_data(1:nrow_local, 1:ncol_local)
residual%local_data(1:nrow_local, 1:ncol_local) = &
residual%local_data(1:nrow_local, 1:ncol_local)+ &
b_small(iiB, 1)*Ax(iiB)%matrix%local_data(1:nrow_local, 1:ncol_local)
END DO
residual%local_data(1:nrow_local, 1:ncol_local) = residual%local_data(1:nrow_local, 1:ncol_local)- &
L_jb%local_data(1:nrow_local, 1:ncol_local)
@ -2020,8 +2021,9 @@ CONTAINS
b_small(iiter, 1)*xn(iiter)%matrix%local_data(1:nrow_local, 1:ncol_local)
! The same for beta
IF (alpha_beta) THEN
P_ia_beta%local_data(1:nrow_local_b, 1:ncol_local_b) = P_ia_beta%local_data(1:nrow_local_b, 1:ncol_local_b)+ &
b_small(iiter, 1)*xn_b(iiter)%matrix%local_data(1:nrow_local_b, 1:ncol_local_b)
P_ia_beta%local_data(1:nrow_local_b, 1:ncol_local_b) = &
P_ia_beta%local_data(1:nrow_local_b, 1:ncol_local_b)+ &
b_small(iiter, 1)*xn_b(iiter)%matrix%local_data(1:nrow_local_b, 1:ncol_local_b)
ENDIF
END DO

30
src/mp2_direct_method.F
View file

@ -857,10 +857,11 @@ CONTAINS
BI1, C_T, mp2_biel, para_env, elements_ij_proc, &
multiple, proc_map, BIb)
ELSE
CALL transform_occupied_orbitals_second_big(dimen, iatom, jatom, iset, jset, &
nsgfa(iset), nsgfb(jset), Ni_occupied, Nj_occupied, j_batch_start, &
ij_elem_max, BI1, C_T, mp2_biel, para_env, elements_ij_proc, &
proc_map, BIb)
CALL transform_occupied_orbitals_second_big( &
dimen, iatom, jatom, iset, jset, &
nsgfa(iset), nsgfb(jset), Ni_occupied, Nj_occupied, j_batch_start, &
ij_elem_max, BI1, C_T, mp2_biel, para_env, elements_ij_proc, &
proc_map, BIb)
END IF
ELSE
IF (.NOT. mp2_env%direct_canonical%big_send) THEN
@ -869,10 +870,11 @@ CONTAINS
BI1, C_beta_T, mp2_biel, para_env, elements_ij_proc, &
multiple, proc_map, BIb)
ELSE
CALL transform_occupied_orbitals_second_big(dimen, iatom, jatom, iset, jset, &
nsgfa(iset), nsgfb(jset), Ni_occupied, Nj_occupied, j_batch_start, &
ij_elem_max, BI1, C_beta_T, mp2_biel, para_env, elements_ij_proc, &
proc_map, BIb)
CALL transform_occupied_orbitals_second_big( &
dimen, iatom, jatom, iset, jset, &
nsgfa(iset), nsgfb(jset), Ni_occupied, Nj_occupied, j_batch_start, &
ij_elem_max, BI1, C_beta_T, mp2_biel, para_env, elements_ij_proc, &
proc_map, BIb)
END IF
END IF
END IF
@ -1086,10 +1088,11 @@ CONTAINS
j_batch_start, BIb, C, Auto, elements_ij_proc, ij_list_proc, &
nspins, Emp2, Emp2_Cou, Emp2_ex)
ELSE
CALL transform_virtual_orbitals_and_accumulate_ABcase(dimen, occupied, occupied_beta, dimen-occupied, dimen-occupied_beta, &
i_batch_start, j_batch_start, &
BIb, C, C_beta, Auto, Auto_beta, &
elements_ij_proc, ij_list_proc, Emp2, Emp2_Cou)
CALL transform_virtual_orbitals_and_accumulate_ABcase( &
dimen, occupied, occupied_beta, dimen-occupied, dimen-occupied_beta, &
i_batch_start, j_batch_start, &
BIb, C, C_beta, Auto, Auto_beta, &
elements_ij_proc, ij_list_proc, Emp2, Emp2_Cou)
DEALLOCATE (C_beta_T)
END IF
@ -1616,7 +1619,8 @@ CONTAINS
BIa = zero
DO index_ij = 1, elements_ij_proc
CALL DGEMM('T', 'N', dimen, virtual, dimen, 1.0_dp, Bib(1, 1, index_ij), dimen, C(1, occupied+1), dimen, 0.0_dp, Bia(1, 1), dimen)
CALL DGEMM('T', 'N', dimen, virtual, dimen, 1.0_dp, Bib(1, 1, index_ij), &
dimen, C(1, occupied+1), dimen, 0.0_dp, Bia(1, 1), dimen)
Bib(1:dimen, 1:virtual, index_ij) = Bia(1:dimen, 1:virtual)
END DO

109
src/mp2_gpw.F
View file

@ -386,19 +386,20 @@ CONTAINS
! RI-GPW integrals (same stuff for both RPA and MP2)
IF (nspins == 2) THEN
! open shell case (RI) here the (ia|K) integrals are computed for both the alpha and beta components
CALL mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, ends_array, ends_B_virtual, sizes_array, &
sizes_B_virtual, starts_array, starts_B_virtual, &
dimen_RI, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, sab_orb_sub, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, &
starts_B_all, sizes_B_all, ends_B_all, gw_corr_lev_occ, gw_corr_lev_virt, &
BIb_C_beta, BIb_C_gw_beta, ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta, &
homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta, &
do_im_time=do_im_time, mat_B_munu=mat_B_munu, ri_metric=ri_metric, &
ri_metric_gw=ri_metric_gw, my_Lrows=my_Lrows)
CALL mp2_ri_gpw_compute_in( &
BIb_C, BIb_C_gw, ends_array, ends_B_virtual, sizes_array, &
sizes_B_virtual, starts_array, starts_B_virtual, &
dimen_RI, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, sab_orb_sub, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mo_coeff_all, mo_coeff_gw, &
mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, &
starts_B_all, sizes_B_all, ends_B_all, gw_corr_lev_occ, gw_corr_lev_virt, &
BIb_C_beta, BIb_C_gw_beta, ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta, &
homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta, &
do_im_time=do_im_time, mat_B_munu=mat_B_munu, ri_metric=ri_metric, &
ri_metric_gw=ri_metric_gw, my_Lrows=my_Lrows)
ELSE
! closed shell case (RI)
CALL mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, ends_array, ends_B_virtual, sizes_array, &
@ -420,29 +421,32 @@ CONTAINS
! alpha-alpha and alpha-beta components
IF (unit_nr > 0) WRITE (unit_nr, *)
IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Alpha (ia|'
CALL mp2_gpw_compute(Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub, &
homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
CALL mp2_gpw_compute( &
Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub, &
homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
! beta-beta component
IF (unit_nr > 0) WRITE (unit_nr, *)
IF (unit_nr > 0) WRITE (unit_nr, '(T3,A)') 'Beta (ia|'
CALL mp2_gpw_compute(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff_beta, Eigenval_beta, nmo, homo_beta, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub)
CALL mp2_gpw_compute( &
Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff_beta, Eigenval_beta, nmo, homo_beta, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub)
ELSE
! closed shell case
CALL mp2_gpw_compute(Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub)
CALL mp2_gpw_compute( &
Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, dft_control, cell, particle_set, &
atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, rho_r, rho_g, pot_g, &
mat_munu, pw_env_sub, poisson_env, auxbas_pw_pool, task_list_sub, &
mo_coeff_o, mo_coeff_v, mp2_env%mp2_gpw%eps_filter, unit_nr, &
mp2_env%mp2_memory, calc_ex, blacs_env_sub)
END IF
END IF
@ -571,30 +575,34 @@ CALL mp2_gpw_compute(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_en
! RI-MP2-GPW compute energy
IF (nspins == 2) THEN
! alpha-alpha component
CALL mp2_ri_gpw_compute_en(Emp2, Emp2_Cou, Emp2_EX, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex, &
open_shell_SS=.TRUE.)
CALL mp2_ri_gpw_compute_en( &
Emp2, Emp2_Cou, Emp2_EX, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex, &
open_shell_SS=.TRUE.)
! beta-beta component
CALL mp2_ri_gpw_compute_en(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, BIb_C_beta, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual_beta, sizes_array, &
sizes_B_virtual_beta, starts_array, starts_B_virtual_beta, &
Eigenval_beta, nmo, homo_beta, dimen_RI, unit_nr, calc_forces, calc_ex, &
open_shell_SS=.TRUE.)
CALL mp2_ri_gpw_compute_en( &
Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, BIb_C_beta, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual_beta, sizes_array, &
sizes_B_virtual_beta, starts_array, starts_B_virtual_beta, &
Eigenval_beta, nmo, homo_beta, dimen_RI, unit_nr, calc_forces, calc_ex, &
open_shell_SS=.TRUE.)
! alpha-beta case
CALL mp2_ri_gpw_compute_en(Emp2_d_AB, Emp2_AB, Emp2_d2_AB, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, .FALSE., &
.FALSE., BIb_C_beta, homo_beta, Eigenval_beta, &
ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta)
CALL mp2_ri_gpw_compute_en( &
Emp2_d_AB, Emp2_AB, Emp2_d2_AB, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, .FALSE., &
.FALSE., BIb_C_beta, homo_beta, Eigenval_beta, &
ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta)
ELSE
! closed shell case
CALL mp2_ri_gpw_compute_en(Emp2, Emp2_Cou, Emp2_EX, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex)
CALL mp2_ri_gpw_compute_en( &
Emp2, Emp2_Cou, Emp2_EX, BIb_C, mp2_env, para_env, para_env_sub, color_sub, &
ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, starts_array, starts_B_virtual, &
Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex)
END IF
! if we need forces time to calculate the MP2 non-separable contribution
! and start coputing the Largrangian
@ -806,7 +814,8 @@ CALL mp2_gpw_compute(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_en
cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, &
rho_r, rho_g, pot_g, mat_munu, pw_env_sub, &
poisson_env, auxbas_pw_pool, task_list_sub, mo_coeff_o, mo_coeff_v, eps_filter, unit_nr, &
mp2_memory, calc_ex, blacs_env_sub, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
mp2_memory, calc_ex, blacs_env_sub, homo_beta, mo_coeff_o_beta, &
mo_coeff_v_beta, Eigenval_beta, Emp2_AB)
REAL(KIND=dp) :: Emp2, Emp2_Cou, Emp2_EX
TYPE(qs_environment_type), POINTER :: qs_env
@ -1196,7 +1205,8 @@ CALL mp2_gpw_compute(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_en
! and finally (ia|munu)
CALL timeset(routineN//"_int", handle3)
CALL cp_dbcsr_set(mat_munu%matrix, 0.0_dp)
CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
pw_env_external=pw_env_sub, task_list_external=task_list_sub)
CALL timestop(handle3)
@ -1298,7 +1308,8 @@ CALL mp2_gpw_compute(Emp2_BB, Emp2_Cou_BB, Emp2_EX_BB, qs_env, para_env, para_en
size_EX_send = exchange_group_sizes(proc_send, 3)
ALLOCATE (BIb_send(my_B_size, size_EX_send, my_I_batch_size))
BIb_send(1:my_B_size, 1:size_EX_send, 1:my_I_batch_size) = BIb_C(1:my_B_size, EX_start_send:EX_end_send, 1:my_I_batch_size)
BIb_send(1:my_B_size, 1:size_EX_send, 1:my_I_batch_size) = &
BIb_C(1:my_B_size, EX_start_send:EX_end_send, 1:my_I_batch_size)
! send and receive the exchange array
CALL mp_sendrecv(BIb_send, proc_send, BIb_EX, proc_receive, para_env_exchange%group)

140
src/mp2_ri_gpw.F
View file

@ -596,7 +596,8 @@ CONTAINS
CALL timeset(routineN//"_E_Ex_2_gw", handle3)
CALL copy_dbcsr_to_fm(matrix_in_jm_beta, fm_BIb_gw_beta)
CALL grep_my_integrals(para_env_sub, fm_BIb_gw_beta, BIb_C_gw_beta(i_counter, 1:my_B_all_size, 1:gw_corr_lev_total), &
CALL grep_my_integrals(para_env_sub, fm_BIb_gw_beta, &
BIb_C_gw_beta(i_counter, 1:my_B_all_size, 1:gw_corr_lev_total), &
max_row_col_local_gw, &
sub_proc_map, local_col_row_info_gw, &
my_B_all_end, my_B_all_start)
@ -658,7 +659,8 @@ CONTAINS
! and finally (K|mu nu)
CALL timeset(routineN//"_int_trunc", handle3)
CALL cp_dbcsr_set(mat_munu%matrix, 0.0_dp)
CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE., &
pw_env_external=pw_env_sub, task_list_external=task_list_sub)
CALL timestop(handle3)
@ -1646,9 +1648,10 @@ CONTAINS
! integration result has to be scaled since from basis set differing exponent exp_q
! causes different normalization
L_local_col_q(offset-nsgfa(iset)+1:offset, i_counter) = I_ab(1:nsgfa(iset), 1)* &
(exp_q(1)/zeta(1, iset))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)* &
(exp_q(1)/zetb(1, j_ref_set))**(lb_max(j_ref_set)*0.5_dp+3.0_dp/4.0_dp)
L_local_col_q(offset-nsgfa(iset)+1:offset, i_counter) = &
I_ab(1:nsgfa(iset), 1)* &
(exp_q(1)/zeta(1, iset))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)* &
(exp_q(1)/zetb(1, j_ref_set))**(lb_max(j_ref_set)*0.5_dp+3.0_dp/4.0_dp)
END IF
DEALLOCATE (I_tmp2)
@ -1857,16 +1860,17 @@ CONTAINS
I_tmp(1:ncoa_a, 1:nsgfb(jset)) = MATMUL(vac(1:ncoa_a, 1:ncoa_b), &
sphi_b(1:ncoa_b, ref_at_se_sgf_ofs(jatom, jset, 3): &
(ref_at_se_sgf_ofs(jatom, jset, 3)+nsgfb(jset)-1)))
I_tmp2(1:nsgfa(iset), 1:nsgfb(jset)) = I_tmp2(1:nsgfa(iset), 1:nsgfb(jset))- &
MATMUL(TRANSPOSE(sphi_a(1:ncoa_a, ref_at_se_sgf_ofs(iatom, iset, 3): &
(ref_at_se_sgf_ofs(iatom, iset, 3)+nsgfa(iset)-1))), &
I_tmp(1:ncoa_a, 1:nsgfb(jset)))/ &
(zeta(1, iset))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)/ &
(zetb(1, jset))**(lb_max(jset)*0.5_dp+3.0_dp/4.0_dp)* &
exp_q(1)**(la_max(iset)*1.0_dp+3.0_dp/2.0_dp)* &
exp_q(1)**(lb_max(jset)*1.0_dp+3.0_dp/2.0_dp)/ &
(zeta(1, ref_at_se_sgf_ofs(iatom, iset, 2)))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)/ &
(zetb(1, ref_at_se_sgf_ofs(jatom, jset, 2)))**(lb_max(jset)*0.5_dp+3.0_dp/4.0_dp)
I_tmp2(1:nsgfa(iset), 1:nsgfb(jset)) = &
I_tmp2(1:nsgfa(iset), 1:nsgfb(jset))- &
MATMUL(TRANSPOSE(sphi_a(1:ncoa_a, ref_at_se_sgf_ofs(iatom, iset, 3): &
(ref_at_se_sgf_ofs(iatom, iset, 3)+nsgfa(iset)-1))), &
I_tmp(1:ncoa_a, 1:nsgfb(jset)))/ &
(zeta(1, iset))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)/ &
(zetb(1, jset))**(lb_max(jset)*0.5_dp+3.0_dp/4.0_dp)* &
exp_q(1)**(la_max(iset)*1.0_dp+3.0_dp/2.0_dp)* &
exp_q(1)**(lb_max(jset)*1.0_dp+3.0_dp/2.0_dp)/ &
(zeta(1, ref_at_se_sgf_ofs(iatom, iset, 2)))**(la_max(iset)*0.5_dp+3.0_dp/4.0_dp)/ &
(zetb(1, ref_at_se_sgf_ofs(jatom, jset, 2)))**(lb_max(jset)*0.5_dp+3.0_dp/4.0_dp)
! add contribution from (a|b)_s-(q_a|q_b)_s
DO i = 1, nsgfa(iset)
@ -2692,11 +2696,12 @@ CONTAINS
virtual = nmo-homo
IF (my_alpha_beta_case) virtual_beta = nmo-homo_beta
CALL mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, &
starts_array, starts_B_virtual, homo, dimen_RI, unit_nr, color_sub, best_block_size, best_integ_group_size, block_size, &
integ_group_size, min_integ_group_size, my_B_size, my_B_virtual_end, my_B_virtual_start, my_group_L_size, &
my_group_L_start, my_group_L_end, ngroup, num_IJ_blocks, num_integ_group, pos_integ_group, virtual, my_alpha_beta_case, &
my_open_shell_SS, mem_for_aK, mem_for_comm, mem_for_iaK, mem_for_rep, mem_min, mem_per_group, mem_real)
CALL mp2_ri_get_sizes( &
mp2_env, para_env, para_env_sub, ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, &
starts_array, starts_B_virtual, homo, dimen_RI, unit_nr, color_sub, best_block_size, best_integ_group_size, block_size, &
integ_group_size, min_integ_group_size, my_B_size, my_B_virtual_end, my_B_virtual_start, my_group_L_size, &
my_group_L_start, my_group_L_end, ngroup, num_IJ_blocks, num_integ_group, pos_integ_group, virtual, my_alpha_beta_case, &
my_open_shell_SS, mem_for_aK, mem_for_comm, mem_for_iaK, mem_for_rep, mem_min, mem_per_group, mem_real)
IF (my_alpha_beta_case) THEN
my_B_virtual_start_beta = starts_B_virtual_beta(para_env_sub%mepos)
@ -2713,12 +2718,13 @@ CONTAINS
! now create a group that contains all the proc that have the same virtual starting point
! in the integ group
! sub_sub_color=para_env_sub%mepos
CALL mp2_ri_create_group(BIb_C, para_env, para_env_sub, homo, color_sub, &
sizes_array, calc_forces, &
comm_exchange, integ_group_size, my_B_size, iiB, my_group_L_end, &
my_group_L_size, my_group_L_size_orig, my_group_L_start, my_new_group_L_size, &
sub_sub_color, integ_group_pos2color_sub, new_sizes_array, proc_map, proc_map_rep, sizes_array_orig, &
sub_proc_map, ranges_info_array, para_env_exchange, para_env_rep, num_integ_group)
CALL mp2_ri_create_group( &
BIb_C, para_env, para_env_sub, homo, color_sub, &
sizes_array, calc_forces, &
comm_exchange, integ_group_size, my_B_size, iiB, my_group_L_end, &
my_group_L_size, my_group_L_size_orig, my_group_L_start, my_new_group_L_size, &
sub_sub_color, integ_group_pos2color_sub, new_sizes_array, proc_map, proc_map_rep, sizes_array_orig, &
sub_proc_map, ranges_info_array, para_env_exchange, para_env_rep, num_integ_group)
! *****************************************************************
! ********** REPLICATION-BLOCKED COMMUNICATION SCHEME ***********
@ -2812,7 +2818,8 @@ CONTAINS
IF (ij_index <= send_ij_index) THEN
! ij_counter_send=(ij_index-MIN(1,proc_send))*ngroup+proc_send
ij_counter_send = (ij_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+integ_group_pos2color_sub(proc_send)
ij_counter_send = (ij_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+ &
integ_group_pos2color_sub(proc_send)
send_i = ij_map(ij_counter_send, 1)
send_j = ij_map(ij_counter_send, 2)
send_block_size = ij_map(ij_counter_send, 3)
@ -3021,7 +3028,8 @@ CONTAINS
b_global = b+my_B_virtual_start_beta-1
DO a = 1, virtual
Emp2_Cou = Emp2_Cou-local_ab(a, b)**2/ &
(Eigenval(homo+a)+Eigenval_beta(homo_beta+b_global)-Eigenval(my_i+iiB-1)-Eigenval_beta(my_j+jjB-1))
(Eigenval(homo+a)+Eigenval_beta(homo_beta+b_global)- &
Eigenval(my_i+iiB-1)-Eigenval_beta(my_j+jjB-1))
END DO
END DO
END IF
@ -3039,7 +3047,8 @@ CONTAINS
(Eigenval(homo+a_global)+Eigenval(homo+b_global)-Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
IF (calc_forces .AND. (.NOT. my_alpha_beta_case)) &
t_ab(a_global, b) = -(amp_fac*local_ab(a_global, b)-local_ab(b_global, a))/ &
(Eigenval(homo+a_global)+Eigenval(homo+b_global)-Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
(Eigenval(homo+a_global)+Eigenval(homo+b_global)- &
Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
END DO
END DO
! ... and then with external data
@ -3070,7 +3079,8 @@ CONTAINS
(Eigenval(homo+a_global)+Eigenval(homo+b_global)-Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
IF (calc_forces .AND. (.NOT. my_alpha_beta_case)) &
t_ab(a_global, b) = -(amp_fac*local_ab(a_global, b)-external_ab(b, a))/ &
(Eigenval(homo+a_global)+Eigenval(homo+b_global)-Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
(Eigenval(homo+a_global)+Eigenval(homo+b_global)- &
Eigenval(my_i+iiB-1)-Eigenval(my_j+jjB-1))
END DO
END DO
@ -3118,7 +3128,8 @@ CONTAINS
IF (ij_index <= send_ij_index) THEN
! something to send
! ij_counter_send=(ij_index-MIN(1,proc_send))*ngroup+proc_send
ij_counter_send = (ij_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+integ_group_pos2color_sub(proc_send)
ij_counter_send = (ij_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+ &
integ_group_pos2color_sub(proc_send)
send_i = ij_map(ij_counter_send, 1)
send_j = ij_map(ij_counter_send, 2)
send_block_size = ij_map(ij_counter_send, 3)
@ -3205,19 +3216,23 @@ CONTAINS
! Start counting the number of almost degenerate ij pairs according
! to eps_canonical
IF (.NOT. my_alpha_beta_case) THEN
CALL quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, my_open_shell_ss, &
my_beta_beta_case, my_alpha_beta_case, Bib_C, unit_nr, dimen_RI, my_B_size, ngroup, num_integ_group, my_group_L_size, &
color_sub, ranges_info_array, para_env_exchange, para_env_sub, proc_map, &
my_B_virtual_start, my_B_virtual_end, sizes_array, ends_B_virtual, sizes_B_virtual, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, local_ab)
CALL quasi_degenerate_P_ij( &
mp2_env, Eigenval, homo, virtual, my_open_shell_ss, &
my_beta_beta_case, my_alpha_beta_case, Bib_C, unit_nr, dimen_RI, &
my_B_size, ngroup, num_integ_group, my_group_L_size, &
color_sub, ranges_info_array, para_env_exchange, para_env_sub, proc_map, &
my_B_virtual_start, my_B_virtual_end, sizes_array, ends_B_virtual, sizes_B_virtual, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, local_ab)
ELSE
CALL quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, my_open_shell_ss, &
my_beta_beta_case, my_alpha_beta_case, Bib_C, unit_nr, dimen_RI, my_B_size, ngroup, num_integ_group, my_group_L_size, &
color_sub, ranges_info_array, para_env_exchange, para_env_sub, proc_map, &
my_B_virtual_start, my_B_virtual_end, sizes_array, ends_B_virtual, sizes_B_virtual, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, local_ab, BIb_C_beta, my_B_size_beta, &
ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta, my_B_virtual_start_beta, &
virtual_beta, homo_beta, Eigenval_beta, my_B_virtual_end_beta)
CALL quasi_degenerate_P_ij( &
mp2_env, Eigenval, homo, virtual, my_open_shell_ss, &
my_beta_beta_case, my_alpha_beta_case, Bib_C, unit_nr, dimen_RI, &
my_B_size, ngroup, num_integ_group, my_group_L_size, &
color_sub, ranges_info_array, para_env_exchange, para_env_sub, proc_map, &
my_B_virtual_start, my_B_virtual_end, sizes_array, ends_B_virtual, sizes_B_virtual, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, local_ab, BIb_C_beta, my_B_size_beta, &
ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta, my_B_virtual_start_beta, &
virtual_beta, homo_beta, Eigenval_beta, my_B_virtual_end_beta)
ENDIF
END IF
@ -3880,7 +3895,8 @@ CONTAINS
sizes_array, calc_forces, &
comm_exchange, integ_group_size, my_B_size, iiB, my_group_L_end, &
my_group_L_size, my_group_L_size_orig, my_group_L_start, my_new_group_L_size, &
sub_sub_color, integ_group_pos2color_sub, new_sizes_array, proc_map, proc_map_rep, sizes_array_orig, &
sub_sub_color, integ_group_pos2color_sub, new_sizes_array, &
proc_map, proc_map_rep, sizes_array_orig, &
sub_proc_map, ranges_info_array, para_env_exchange, para_env_rep, num_integ_group)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: BIb_C
TYPE(cp_para_env_type), POINTER :: para_env, para_env_sub
@ -3999,10 +4015,14 @@ CONTAINS
!> \param mem_real ...
! **************************************************************************************************
SUBROUTINE mp2_ri_get_sizes(mp2_env, para_env, para_env_sub, ends_array, ends_B_virtual, sizes_array, sizes_B_virtual, &
starts_array, starts_B_virtual, homo, dimen_RI, unit_nr, color_sub, best_block_size, best_integ_group_size, block_size, &
integ_group_size, min_integ_group_size, my_B_size, my_B_virtual_end, my_B_virtual_start, my_group_L_size, &
my_group_L_start, my_group_L_end, ngroup, num_IJ_blocks, num_integ_group, pos_integ_group, virtual, my_alpha_beta_case, &
my_open_shell_SS, mem_for_aK, mem_for_comm, mem_for_iaK, mem_for_rep, mem_min, mem_per_group, mem_real)
starts_array, starts_B_virtual, homo, dimen_RI, unit_nr, color_sub, &
best_block_size, best_integ_group_size, block_size, &
integ_group_size, min_integ_group_size, my_B_size, &
my_B_virtual_end, my_B_virtual_start, my_group_L_size, &
my_group_L_start, my_group_L_end, ngroup, num_IJ_blocks, num_integ_group, &
pos_integ_group, virtual, my_alpha_beta_case, &
my_open_shell_SS, mem_for_aK, mem_for_comm, &
mem_for_iaK, mem_for_rep, mem_min, mem_per_group, mem_real)
TYPE(mp2_type), POINTER :: mp2_env
TYPE(cp_para_env_type), POINTER :: para_env, para_env_sub
INTEGER, ALLOCATABLE, DIMENSION(:) :: ends_array, ends_B_virtual, sizes_array, &
@ -5043,10 +5063,12 @@ CONTAINS
!> \param my_B_virtual_end_beta ...
! **************************************************************************************************
SUBROUTINE quasi_degenerate_P_ij(mp2_env, Eigenval, homo, virtual, open_shell, &
beta_beta, alpha_beta, Bib_C, unit_nr, dimen_RI, my_B_size, ngroup, num_integ_group, my_group_L_size, &
beta_beta, alpha_beta, Bib_C, unit_nr, dimen_RI, &
my_B_size, ngroup, num_integ_group, my_group_L_size, &
color_sub, ranges_info_array, para_env_exchange, para_env_sub, proc_map, &
my_B_virtual_start, my_B_virtual_end, sizes_array, ends_B_virtual, sizes_B_virtual, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, local_ab, BIb_C_beta, my_B_size_beta, &
starts_B_virtual, sub_proc_map, integ_group_pos2color_sub, &
local_ab, BIb_C_beta, my_B_size_beta, &
ends_B_virtual_beta, sizes_B_virtual_beta, starts_B_virtual_beta, my_B_virtual_start_beta, &
virtual_beta, homo_beta, Eigenval_beta, my_B_virtual_end_beta)
TYPE(mp2_type), POINTER :: mp2_env
@ -5194,7 +5216,8 @@ CONTAINS
IF (ijk_index <= send_ijk_index) THEN
! something to send
ijk_counter_send = (ijk_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+integ_group_pos2color_sub(proc_send)
ijk_counter_send = (ijk_index-MIN(1, integ_group_pos2color_sub(proc_send)))* &
ngroup+integ_group_pos2color_sub(proc_send)
IF (iloops .EQ. 1) THEN
send_i = ijk_map(ijk_counter_send, 1)
send_j = ijk_map(ijk_counter_send, 2)
@ -5368,7 +5391,8 @@ CONTAINS
DO a = 1, my_B_size
a_global = a+my_B_virtual_start-1
t_ab(a_global, b) = local_ab(a_global, b)/ &
(Eigenval(my_i)+Eigenval_beta(my_k)-Eigenval(homo+a_global)-Eigenval_beta(homo_beta+b_global))
(Eigenval(my_i)+Eigenval_beta(my_k)-Eigenval(homo+a_global)- &
Eigenval_beta(homo_beta+b_global))
END DO
END DO
ELSE ! Alpha-beta for beta-beta density
@ -5377,7 +5401,8 @@ CONTAINS
DO a = 1, my_B_size_beta
a_global = a+my_B_virtual_start_beta-1
t_ab(a_global, b) = local_ab(a_global, b)/ &
(Eigenval_beta(my_i)+Eigenval(my_k)-Eigenval_beta(homo_beta+a_global)-Eigenval(homo+b_global))
(Eigenval_beta(my_i)+Eigenval(my_k)-Eigenval_beta(homo_beta+a_global)- &
Eigenval(homo+b_global))
END DO
END DO
ENDIF
@ -5474,7 +5499,8 @@ CONTAINS
DO a = 1, my_B_size
a_global = a+my_B_virtual_start-1
local_ab(a_global, b) = local_ab(a_global, b)/ &
(Eigenval(my_j)+Eigenval_beta(my_k)-Eigenval(homo+a_global)-Eigenval_beta(homo_beta+b_global))
(Eigenval(my_j)+Eigenval_beta(my_k)-Eigenval(homo+a_global)- &
Eigenval_beta(homo_beta+b_global))
END DO
END DO
ELSE ! Alpha-beta for beta-beta density
@ -5483,7 +5509,8 @@ CONTAINS
DO a = 1, my_B_size_beta
a_global = a+my_B_virtual_start_beta-1
local_ab(a_global, b) = local_ab(a_global, b)/ &
(Eigenval_beta(my_j)+Eigenval(my_k)-Eigenval_beta(homo_beta+a_global)-Eigenval(homo+b_global))
(Eigenval_beta(my_j)+Eigenval(my_k)-Eigenval_beta(homo_beta+a_global)- &
Eigenval(homo+b_global))
END DO
END DO
ENDIF
@ -5512,7 +5539,8 @@ CONTAINS
IF (ijk_index <= send_ijk_index) THEN
! somethig to send
ijk_counter_send = (ijk_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+integ_group_pos2color_sub(proc_send)
ijk_counter_send = (ijk_index-MIN(1, integ_group_pos2color_sub(proc_send)))*ngroup+ &
integ_group_pos2color_sub(proc_send)
IF (iloops .EQ. 1) THEN
send_i = ijk_map(ijk_counter_send, 1)
send_j = ijk_map(ijk_counter_send, 2)

3
src/optimize_basis_utils.F
View file

@ -493,7 +493,8 @@ CONTAINS
WRITE (UNIT=unit_nr, FMT="(30(1X,I0))") basis%subset(iset)%n, basis%subset(iset)%lmin, basis%subset(iset)%lmax, &
basis%subset(iset)%nexp, basis%subset(iset)%l
DO iexp = 1, basis%subset(iset)%nexp
WRITE (UNIT=unit_nr, FMT="(T2,F24.14,30(1X,ES24.14))") basis%subset(iset)%exps(iexp), basis%subset(iset)%coeff(iexp, :)
WRITE (UNIT=unit_nr, FMT="(T2,F24.14,30(1X,ES24.14))") &
basis%subset(iset)%exps(iexp), basis%subset(iset)%coeff(iexp, :)
END DO
END DO
END IF

3
src/pme.F
View file

@ -151,7 +151,8 @@ CONTAINS
CPASSERT(ASSOCIATED(core_particle_set))
nshell = SIZE(shell_particle_set)
CALL structure_factor_allocate(grid_s%bounds, npart, exp_igr, &
allocate_centre=.TRUE., allocate_shell_e=.TRUE., allocate_shell_centre=.TRUE., nshell=nshell)
allocate_centre=.TRUE., allocate_shell_e=.TRUE., &
allocate_shell_centre=.TRUE., nshell=nshell)
ELSE
CALL structure_factor_allocate(grid_s%bounds, npart, exp_igr, &

3
src/preconditioner.F
View file

@ -252,7 +252,8 @@ CONTAINS
DEALLOCATE (preconditioner(ispin)%preconditioner)
ENDDO
DEALLOCATE (preconditioner)
CASE (ot_precond_none, ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_full_single_inverse) ! these are 'independent'
! these are 'independent'
CASE (ot_precond_none, ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_full_single_inverse)
! do nothing
CASE DEFAULT
CPABORT("")

3
src/pw/pw_spline_utils.F
View file

@ -2217,7 +2217,8 @@ CONTAINS
coarse_coeffs(i-1, j, k) = coarse_coeffs(i-1, j, k) &
+ww1(1)*vv4
coarse_coeffs(i, j, k) = coarse_coeffs(i, j, k) &
+ww1(4)*vv0+ww0(3)*vv1+ww1(3)*vv2+ww0(2)*vv3+ww1(2)*vv4+ww0(1)*vv5+ww1(1)*vv6
+ww1(4)*vv0+ww0(3)*vv1+ww1(3)*vv2+ww0(2)*vv3+ &
ww1(2)*vv4+ww0(1)*vv5+ww1(1)*vv6
coarse_coeffs(i+1, j, k) = coarse_coeffs(i+1, j, k) &
+ww1(4)*vv2+ww0(3)*vv3+ww1(3)*vv4+ww0(2)*vv5+ww1(2)*vv6 &
+ww0(1)*vv7+ww1(1)*vv0

7
src/qmmm_se_energy.F
View file

@ -155,9 +155,10 @@ CONTAINS
END SELECT
anag = dft_control%qs_control%se_control%analytical_gradients
! Setup type for SE integral control
CALL setup_se_int_control_type(se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
do_ewald_gks=.FALSE., integral_screening=dft_control%qs_control%se_control%integral_screening, &
max_multipole=do_multipole_none, pc_coulomb_int=.FALSE.)
CALL setup_se_int_control_type( &
se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
do_ewald_gks=.FALSE., integral_screening=dft_control%qs_control%se_control%integral_screening, &
max_multipole=do_multipole_none, pc_coulomb_int=.FALSE.)
! Allocate the core Hamiltonian matrix
CALL cp_dbcsr_allocate_matrix_set(ks_qmmm_env_loc%matrix_h, 1)

7
src/qmmm_se_forces.F
View file

@ -128,9 +128,10 @@ CONTAINS
anag = dft_control%qs_control%se_control%analytical_gradients
delta = dft_control%qs_control%se_control%delta
! Setup SE integral control type
CALL setup_se_int_control_type(se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
do_ewald_gks=.FALSE., integral_screening=dft_control%qs_control%se_control%integral_screening, &
max_multipole=do_multipole_none, pc_coulomb_int=.FALSE.)
CALL setup_se_int_control_type( &
se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
do_ewald_gks=.FALSE., integral_screening=dft_control%qs_control%se_control%integral_screening, &
max_multipole=do_multipole_none, pc_coulomb_int=.FALSE.)
! Create a fake semi-empirical type to handle the classical atom
ALLOCATE (Forces_QM(3, number_qm_atoms))

16
src/qmmm_topology_util.F
View file

@ -71,10 +71,10 @@ CONTAINS
.AND. (MINVAL(qmmm_env%qm_atom_index) > 0)
CPASSERT(qmmm_index_in_range)
DO iatm = 1, SIZE(qmmm_env%qm_atom_index)
topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = str2id(s2s("_QM_"// &
TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm))))))
topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm)) = str2id(s2s("_QM_"// &
TRIM(id2str(topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm))))))
topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm)) = &
str2id(s2s("_QM_"//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%qm_atom_index(iatm))))))
topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm)) = &
str2id(s2s("_QM_"//TRIM(id2str(topology%atom_info%id_resname(qmmm_env%qm_atom_index(iatm))))))
END DO
!
! Modify type for MM link atoms
@ -84,10 +84,10 @@ CONTAINS
prefix_lnk = "_LNK000"
WRITE (prefix_lnk(5:), '(I20)') iatm
CALL compress(prefix_lnk, .TRUE.)
topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm)) = str2id(s2s(TRIM(prefix_lnk)// &
TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm))))))
topology%atom_info%id_resname(qmmm_env%mm_link_atoms(iatm)) = str2id(s2s(TRIM(prefix_lnk)// &
TRIM(id2str(topology%atom_info%id_resname(qmmm_env%mm_link_atoms(iatm))))))
topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm)) = &
str2id(s2s(TRIM(prefix_lnk)//TRIM(id2str(topology%atom_info%id_atmname(qmmm_env%mm_link_atoms(iatm))))))
topology%atom_info%id_resname(qmmm_env%mm_link_atoms(iatm)) = &
str2id(s2s(TRIM(prefix_lnk)//TRIM(id2str(topology%atom_info%id_resname(qmmm_env%mm_link_atoms(iatm))))))
END DO
END IF
!

5
src/qmmmx_update.F
View file

@ -183,8 +183,9 @@ CONTAINS
from_nparticle_local = from_local_particles%n_el(from_iparticle_kind)
IF (MINVAL(ABS(from_local_particles%list(from_iparticle_kind)%array(1:from_nparticle_local)- &
to_iparticle_global)) == 0) THEN
from_iparticle_local = MINLOC(ABS( &
from_local_particles%list(from_iparticle_kind)%array(1:from_nparticle_local)-to_iparticle_global))
from_iparticle_local = &
MINLOC(ABS(from_local_particles%list(from_iparticle_kind)%array(1:from_nparticle_local)- &
to_iparticle_global))
to_local_particles%local_particle_set(to_iparticle_kind)%rng(to_iparticle_local)%stream = &
from_local_particles%local_particle_set(from_iparticle_kind)%rng(from_iparticle_local(1))%stream
found_it = .TRUE.

18
src/qmmmx_util.F
View file

@ -273,10 +273,11 @@ CONTAINS
! (need intra molecule bond info, which isn't available for QM molecules yet)
! add core using hysteretic selection(core_list, r_core) + unbreakable bonds
CALL add_layer_hysteretically(nlist, particle_set, cell, nearest_dist, &
orig_full_labels, new_full_labels, n_new, new_indices, new_labels, &
force_mixing_label_QM_core_list, force_mixing_label_QM_core_list, force_mixing_label_QM_core, r_core, &
max_n_qm, adaptive_exclude_molecules, molecule_set, broken_bonds)
CALL add_layer_hysteretically( &
nlist, particle_set, cell, nearest_dist, &
orig_full_labels, new_full_labels, n_new, new_indices, new_labels, &
force_mixing_label_QM_core_list, force_mixing_label_QM_core_list, force_mixing_label_QM_core, r_core, &
max_n_qm, adaptive_exclude_molecules, molecule_set, broken_bonds)
![NB] should actually pass this back for making link sections?
DEALLOCATE (broken_bonds)
@ -307,10 +308,11 @@ CONTAINS
ENDIF
! add buffer using hysteretic selection (>= QM extended, r_buf) + unbreakable bonds
CALL add_layer_hysteretically(nlist, particle_set, cell, nearest_dist, &
orig_full_labels, new_full_labels, n_new, new_indices, new_labels, &
force_mixing_label_QM_dynamics, force_mixing_label_QM_core_list, force_mixing_label_buffer, r_buf, &
max_n_qm, adaptive_exclude_molecules, molecule_set, broken_bonds)
CALL add_layer_hysteretically( &
nlist, particle_set, cell, nearest_dist, &
orig_full_labels, new_full_labels, n_new, new_indices, new_labels, &
force_mixing_label_QM_dynamics, force_mixing_label_QM_core_list, force_mixing_label_buffer, r_buf, &
max_n_qm, adaptive_exclude_molecules, molecule_set, broken_bonds)
![NB] should actually pass this back for making link sections?
DEALLOCATE (broken_bonds)

31
src/qs_collocate_density.F
View file

@ -1185,10 +1185,11 @@ CONTAINS
ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell)
subpatch_pattern = 0
!lmax == 0 so set lmax_global to 0
CALL collocate_pgf_product_rspace(0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, coeff(iatom), pab, 0, 0, rs_rho, &
cell, pw_env%cube_info(1), eps_rho_rspace, ga_gb_function=FUNC_AB, &
use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern, lmax_global=0)
CALL collocate_pgf_product_rspace( &
0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, coeff(iatom), pab, 0, 0, rs_rho, &
cell, pw_env%cube_info(1), eps_rho_rspace, ga_gb_function=FUNC_AB, &
use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern, lmax_global=0)
ENDDO
ENDIF
@ -1384,10 +1385,11 @@ CONTAINS
ra(:) = pbc(particle_set(iatom)%r, cell)
subpatch_pattern = 0
! la_max==0 so set lmax_global to 0
CALL collocate_pgf_product_rspace(0, eta, &
0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, coeff(iatom), pab, 0, 0, rs_rho, &
cell, pw_env%cube_info(1), eps_rho_rspace, ga_gb_function=FUNC_AB, &
use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern, lmax_global=0)
CALL collocate_pgf_product_rspace( &
0, eta, &
0, 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, coeff(iatom), pab, 0, 0, rs_rho, &
cell, pw_env%cube_info(1), eps_rho_rspace, ga_gb_function=FUNC_AB, &
use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern, lmax_global=0)
ENDDO
ENDIF
@ -3436,12 +3438,13 @@ CONTAINS
il = ilx+ily+ilz
jl = jlx+jly+jlz
kl = klx+kly+klz
coef_ijk(coef_map(il, jl, kl)) = coef_ijk(coef_map(il, jl, kl))+coef_xyz(coef_map(lx, ly, lz))* &
hmatgridp(1, 1, ilx)*hmatgridp(1, 2, jlx)*hmatgridp(1, 3, klx)* &
hmatgridp(2, 1, ily)*hmatgridp(2, 2, jly)*hmatgridp(2, 3, kly)* &
hmatgridp(3, 1, ilz)*hmatgridp(3, 2, jlz)*hmatgridp(3, 3, klz)* &
fac(lx)*fac(ly)*fac(lz)/ &
(fac(ilx)*fac(ily)*fac(ilz)*fac(jlx)*fac(jly)*fac(jlz)*fac(klx)*fac(kly)*fac(klz))
coef_ijk(coef_map(il, jl, kl)) = &
coef_ijk(coef_map(il, jl, kl))+coef_xyz(coef_map(lx, ly, lz))* &
hmatgridp(1, 1, ilx)*hmatgridp(1, 2, jlx)*hmatgridp(1, 3, klx)* &
hmatgridp(2, 1, ily)*hmatgridp(2, 2, jly)*hmatgridp(2, 3, kly)* &
hmatgridp(3, 1, ilz)*hmatgridp(3, 2, jlz)*hmatgridp(3, 3, klz)* &
fac(lx)*fac(ly)*fac(lz)/ &
(fac(ilx)*fac(ily)*fac(ilz)*fac(jlx)*fac(jly)*fac(jlz)*fac(klx)*fac(kly)*fac(klz))
ENDDO
ENDDO
ENDDO

23
src/qs_dftb_matrices.F
View file

@ -936,8 +936,9 @@ CONTAINS
indder = 2+2*i+j
dsblocks(indder)%block = 0.0_dp
dsblocks(indder)%block = dsblocks(indder)%block+(dsblock+dsblockm- &
dsblock1(:, :, i)-dsblock1(:, :, j)+2.0_dp*sblock)/(2.0_dp*ddr**2)
dsblocks(indder)%block = &
dsblocks(indder)%block+( &
dsblock+dsblockm-dsblock1(:, :, i)-dsblock1(:, :, j)+2.0_dp*sblock)/(2.0_dp*ddr**2)
END DO
END DO
END IF
@ -1775,17 +1776,19 @@ CONTAINS
CALL build_mm_pot(qpot(iatom), 1, eta_a(0), qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, rcutoff, particles_qm)
CALL build_mm_dpot(mcharge(iatom), 1, eta_a(0), qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, Forces_added_charges, Forces_QM(:, iqm), &
rcutoff, particles_qm)
CALL build_mm_dpot( &
mcharge(iatom), 1, eta_a(0), qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, Forces_added_charges, Forces_QM(:, iqm), &
rcutoff, particles_qm)
CALL build_mm_pot(qpot(iatom), 2, alpha, qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, rcutoff, particles_qm)
CALL build_mm_dpot(mcharge(iatom), 2, alpha, qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, Forces_added_charges, Forces_QM(:, iqm), &
rcutoff, particles_qm)
CALL build_mm_dpot( &
mcharge(iatom), 2, alpha, qmmm_env%added_charges%potentials, &
qmmm_env%added_charges%added_particles, qmmm_env%added_charges%mm_atom_chrg, &
qmmm_env%added_charges%mm_atom_index, mm_cell, iatom, Forces_added_charges, Forces_QM(:, iqm), &
rcutoff, particles_qm)
END IF
END DO
END DO

3
src/qs_environment_types.F
View file

@ -459,7 +459,8 @@ CONTAINS
rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, &
mpools, mpools_aux_fit, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_particles, &
local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, rho_atom_set, &
local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
molecule_set, subsys, cp_subsys, oce, rho_atom_set, &
task_list, &
task_list_aux_fit, &
task_list_soft, &

5
src/qs_epr_hyp.F
View file

@ -204,8 +204,9 @@ CONTAINS
hypiso(iatom) = hypiso(iatom)+ &
(rho_rad_h(1)%r_coef(ir, iso)-rho_rad_h(2)%r_coef(ir, iso))* &
harmonics%slm(ia, iso)*grid_atom%wr(ir)*grid_atom%wa(ia)* &
2._dp/(REAL(z, KIND=dp)*a_fine**2*(1._dp+2._dp*grid_atom%rad(ir)/ &
(REAL(z, KIND=dp)*a_fine**2))**2*fourpi*grid_atom%rad(ir)**2)
2._dp/(REAL(z, KIND=dp)*a_fine**2* &
(1._dp+2._dp*grid_atom%rad(ir)/(REAL(z, KIND=dp)*a_fine**2))**2* &
fourpi*grid_atom%rad(ir)**2)
hypanisotemp = hypanisotemp+ &
(rho_rad_h(1)%r_coef(ir, iso)-rho_rad_h(2)%r_coef(ir, iso) &
-(rho_rad_s(1)%r_coef(ir, iso)-rho_rad_s(2)%r_coef(ir, iso)))* &

21
src/qs_gspace_mixing.F
View file

@ -747,10 +747,12 @@ CONTAINS
valh = valh-G(jb)*mixing_store%dcpc_h_in(jb, iatom, ispin)%r_coef(j, i)
vals = vals-G(jb)*mixing_store%dcpc_s_in(jb, iatom, ispin)%r_coef(j, i)
END DO
rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) = alpha*rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i)+ &
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)*(1._dp-alpha)+valh
rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) = alpha*rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i)+ &
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)*(1._dp-alpha)+vals
rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) = &
alpha*rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i)+ &
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)*(1._dp-alpha)+valh
rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) = &
alpha*rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i)+ &
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)*(1._dp-alpha)+vals
END DO
END DO
@ -1841,10 +1843,13 @@ CONTAINS
IF (rho_g(1)%pw%pw_grid%have_g0) ig1 = 2
DO ig = ig1, mixing_store%ig_max
mixing_store%kerker_factor(ig) = MAX(g2(ig)/(g2(ig)+beta*beta), kmin)
mixing_store%special_metric(ig) = 1.0_dp+50.0_dp/8.0_dp*(1.0_dp+ &
COS(g_vec(1, ig))+COS(g_vec(2, ig))+COS(g_vec(3, ig))+COS(g_vec(1, ig))*COS(g_vec(2, ig))+ &
COS(g_vec(2, ig))*COS(g_vec(3, ig))+COS(g_vec(1, ig))*COS(g_vec(3, ig))+ &
COS(g_vec(1, ig))*COS(g_vec(2, ig))*COS(g_vec(3, ig)))
mixing_store%special_metric(ig) = &
1.0_dp+50.0_dp/8.0_dp*( &
1.0_dp+COS(g_vec(1, ig))+COS(g_vec(2, ig))+COS(g_vec(3, ig))+ &
COS(g_vec(1, ig))*COS(g_vec(2, ig))+ &
COS(g_vec(2, ig))*COS(g_vec(3, ig))+ &
COS(g_vec(1, ig))*COS(g_vec(3, ig))+ &
COS(g_vec(1, ig))*COS(g_vec(2, ig))*COS(g_vec(3, ig)))
END DO
nbuffer = mixing_store%nbuffer

22
src/qs_integrate_potential_low.F
View file

@ -287,11 +287,14 @@ CONTAINS
IF (calculate_forces .AND. PRESENT(force_a)) THEN
IF (my_compute_tau) THEN
pabval = pab(o1+ico, o2+jco)*0.5_dp*ax*bx
CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, MAX(ax-1, 0), ay, az, MAX(bx-1, 0), by, bz, vab)
CALL force_update( &
force_a, force_b, rab, pabval, ftza, ftzb, MAX(ax-1, 0), ay, az, MAX(bx-1, 0), by, bz, vab)
pabval = pab(o1+ico, o2+jco)*0.5_dp*ay*by
CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, MAX(ay-1, 0), az, bx, MAX(by-1, 0), bz, vab)
CALL force_update( &
force_a, force_b, rab, pabval, ftza, ftzb, ax, MAX(ay-1, 0), az, bx, MAX(by-1, 0), bz, vab)
pabval = pab(o1+ico, o2+jco)*0.5_dp*az*bz
CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, MAX(az-1, 0), bx, by, MAX(bz-1, 0), vab)
CALL force_update( &
force_a, force_b, rab, pabval, ftza, ftzb, ax, ay, MAX(az-1, 0), bx, by, MAX(bz-1, 0), vab)
pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ftza*bx)
CALL force_update(force_a, force_b, rab, pabval, ftza, ftzb, ax+1, ay, az, MAX(bx-1, 0), by, bz, vab)
pabval = pab(o1+ico, o2+jco)*0.5_dp*(-ftza*by)
@ -656,12 +659,13 @@ CONTAINS
il = ilx+ily+ilz
jl = jlx+jly+jlz
kl = klx+kly+klz
coef_xyz(coef_map(lx, ly, lz)) = coef_xyz(coef_map(lx, ly, lz))+coef_ijk(coef_map(il, jl, kl))* &
hmatgridp(1, 1, ilx)*hmatgridp(1, 2, jlx)*hmatgridp(1, 3, klx)* &
hmatgridp(2, 1, ily)*hmatgridp(2, 2, jly)*hmatgridp(2, 3, kly)* &
hmatgridp(3, 1, ilz)*hmatgridp(3, 2, jlz)*hmatgridp(3, 3, klz)* &
fac(lx)*fac(ly)*fac(lz)/ &
(fac(ilx)*fac(ily)*fac(ilz)*fac(jlx)*fac(jly)*fac(jlz)*fac(klx)*fac(kly)*fac(klz))
coef_xyz(coef_map(lx, ly, lz)) = &
coef_xyz(coef_map(lx, ly, lz))+coef_ijk(coef_map(il, jl, kl))* &
hmatgridp(1, 1, ilx)*hmatgridp(1, 2, jlx)*hmatgridp(1, 3, klx)* &
hmatgridp(2, 1, ily)*hmatgridp(2, 2, jly)*hmatgridp(2, 3, kly)* &
hmatgridp(3, 1, ilz)*hmatgridp(3, 2, jlz)*hmatgridp(3, 3, klz)* &
fac(lx)*fac(ly)*fac(lz)/ &
(fac(ilx)*fac(ily)*fac(ilz)*fac(jlx)*fac(jly)*fac(jlz)*fac(klx)*fac(kly)*fac(klz))
ENDDO
ENDDO
ENDDO

3
src/qs_ks_utils.F
View file

@ -792,7 +792,8 @@ CONTAINS
IF (calculate_forces) THEN
nforce = 0
DO i = 1, SIZE(force)
force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling+store_forces(1:3, nforce+1:nforce+SIZE(force(i)%ch_pulay, 2))
force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling+ &
store_forces(1:3, nforce+1:nforce+SIZE(force(i)%ch_pulay, 2))
nforce = nforce+SIZE(force(i)%ch_pulay, 2)
ENDDO
ENDIF

7
src/qs_linres_current.F
View file

@ -790,9 +790,10 @@ CONTAINS
cp_dbcsr_row_block_sizes(mat_a), cp_dbcsr_col_block_sizes(mat_a), &
cp_dbcsr_get_data_size(mat_a))
IF (do_igaim) CALL cp_dbcsr_create(deltajp_d(1)%matrix, ' deltajp_d ', cp_dbcsr_distribution(mat_a), &
cp_dbcsr_get_matrix_type(mat_a), cp_dbcsr_row_block_sizes(mat_a), cp_dbcsr_col_block_sizes(mat_a), &
cp_dbcsr_get_data_size(mat_a))
IF (do_igaim) CALL cp_dbcsr_create( &
deltajp_d(1)%matrix, ' deltajp_d ', cp_dbcsr_distribution(mat_a), &
cp_dbcsr_get_matrix_type(mat_a), cp_dbcsr_row_block_sizes(mat_a), cp_dbcsr_col_block_sizes(mat_a), &
cp_dbcsr_get_data_size(mat_a))
ELSE
deltajp_a(1)%matrix => mat_a !mat_jp
deltajp_b(1)%matrix => mat_b !mat_jp_rii

8
src/qs_localization_methods.F
View file

@ -1618,7 +1618,8 @@ CONTAINS
CALL dgemm("N", "N", nstate, n1, n1, 1.0_dp, rotmat(1, 1), nstate, rmat_loc(1, 1), n1+n2, 1.0_dp, gmat, nstate)
ELSE
CALL dgemm("N", "N", nstate, n1, n2, 1.0_dp, rotmat(1, k), nstate, rmat_loc(1, n2+1), n1+n2, 0.0_dp, gmat, nstate)
CALL dgemm("N", "N", nstate, n1, n1, 1.0_dp, rotmat(1, 1), nstate, rmat_loc(n2+1, n2+1), n1+n2, 1.0_dp, gmat, nstate)
CALL dgemm("N", "N", nstate, n1, n1, 1.0_dp, rotmat(1, 1), nstate, &
rmat_loc(n2+1, n2+1), n1+n2, 1.0_dp, gmat, nstate)
END IF
CALL dcopy(nstate*n1, gmat(1, 1), 1, rotmat(1, 1), 1)
@ -1631,8 +1632,9 @@ CONTAINS
DO istate = 1, n1
DO jstate = 1, nstate
DO i = 1, n2
xyz_mix_ns(idim)%c_array(jstate, istate) = xyz_mix_ns(idim)%c_array(jstate, istate)+ &
c_array_partner(jstate, i, idim)*rmat_loc(il2+i-1, il1+istate-1)
xyz_mix_ns(idim)%c_array(jstate, istate) = &
xyz_mix_ns(idim)%c_array(jstate, istate)+ &
c_array_partner(jstate, i, idim)*rmat_loc(il2+i-1, il1+istate-1)
END DO
END DO
END DO

3
src/qs_neighbor_lists.F
View file

@ -1116,7 +1116,8 @@ CONTAINS
subcell_scale = ((125.0_dp**3)/deth)**(1.0_dp/6.0_dp)
! guess the number of subcells for optimal performance, guard against crazy stuff triggered by very small rabm
nsubcell(:) = INT(MAX(1.0_dp, MIN(0.5_dp*subcells*subcell_scale/sab_max(:), 0.5_dp*subcells*subcell_scale/sab_max_guard(:))))
nsubcell(:) = INT(MAX(1.0_dp, MIN(0.5_dp*subcells*subcell_scale/sab_max(:), &
0.5_dp*subcells*subcell_scale/sab_max_guard(:))))
! number of image cells to be considered
ncell(:) = (INT(sab_max(:))+1)*periodic(:)

3
src/qs_pdos.F
View file

@ -771,7 +771,8 @@ CONTAINS
END IF
WRITE (UNIT=iw, FMT="(A,I0,A,I0,A,I0,A,F12.6,A)") &
"# Projected DOS for list ", ildos, " of ", ldos_p(ildos)%ldos%nlist, " atoms, at iteration step i = ", iterstep, &
"# Projected DOS for list ", ildos, " of ", ldos_p(ildos)%ldos%nlist, &
" atoms, at iteration step i = ", iterstep, &
", E(Fermi) = ", e_fermi, " a.u."
IF (ldos_p(ildos)%ldos%separate_components) THEN
ALLOCATE (tmp_str(0:0, 0:ldos_p(ildos)%ldos%maxl, -ldos_p(ildos)%ldos%maxl:ldos_p(ildos)%ldos%maxl))

12
src/qs_scf_post_gpw.F
View file

@ -282,7 +282,8 @@ CONTAINS
my_localized_wfn = .FALSE.
NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
unoccupied_orbs, unoccupied_orbs_stm, mo_eigenvalues, unoccupied_evals, unoccupied_evals_stm, molecule_set, mo_derivs, &
unoccupied_orbs, unoccupied_orbs_stm, mo_eigenvalues, unoccupied_evals, &
unoccupied_evals_stm, molecule_set, mo_derivs, &
subsys, particles, input, print_key, kinetic_m, marked_states)
NULLIFY (homo_localized, lumo_localized, lumo_ptr, rho_ao)
@ -802,10 +803,11 @@ CONTAINS
! Compute the molecular states
IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
"MOLECULAR_STATES"), cp_p_file)) THEN
CALL construct_molecular_states(molecule_set, mo_local(ispin)%matrix, coeff(ispin)%matrix, &
evals(ispin)%array, ks_rmpv(ispin)%matrix, matrix_s(1)%matrix, qs_env, wf_r, wf_g, &
loc_print_section=loc_print_section, particles=particles, tag=TRIM(qs_loc_env%tag_mo), &
marked_states=marked_states_spin)
CALL construct_molecular_states( &
molecule_set, mo_local(ispin)%matrix, coeff(ispin)%matrix, &
evals(ispin)%array, ks_rmpv(ispin)%matrix, matrix_s(1)%matrix, qs_env, wf_r, wf_g, &
loc_print_section=loc_print_section, particles=particles, tag=TRIM(qs_loc_env%tag_mo), &
marked_states=marked_states_spin)
IF (ASSOCIATED(marked_states_spin)) THEN
IF (.NOT. ASSOCIATED(marked_states)) THEN
ALLOCATE (marked_states(SIZE(marked_states_spin), dft_control%nspins, 2))

3
src/qs_scf_wfn_mix.F
View file

@ -136,7 +136,8 @@ CONTAINS
! first get a copy of the proper orig
IF (.NOT. ORIG_IS_VIRTUAL) THEN
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_set%mo_coeff, matrix_x, 1, mos(orig_spin_index)%mo_set%nmo-orig_mo_index+1, 1)
CALL cp_fm_to_fm(mos(orig_spin_index)%mo_set%mo_coeff, matrix_x, 1, &
mos(orig_spin_index)%mo_set%nmo-orig_mo_index+1, 1)
ELSE
CALL cp_fm_to_fm(unoccupied_orbs(orig_spin_index)%matrix, matrix_x, 1, orig_mo_index, 1)
ENDIF

9
src/rpa_im_time.F
View file

@ -860,7 +860,8 @@ CONTAINS
buffer_send%sizes(2) = n_entries_local_virt
DO group_iter = 1, ngroup-1
CALL mp_irecv(buffer_rec(group_iter)%sizes, proc_rec(group_iter), para_env_exch%group, req_array(group_iter, 2), tag=group_iter)
CALL mp_irecv(buffer_rec(group_iter)%sizes, proc_rec(group_iter), para_env_exch%group, &
req_array(group_iter, 2), tag=group_iter)
CALL mp_isend(buffer_send%sizes, proc_send(group_iter), para_env_exch%group, req_array(group_iter, 1), tag=group_iter)
END DO
CALL mp_waitall(req_array(:, :))
@ -874,7 +875,8 @@ CONTAINS
! get infos
CALL timeset(routineN//"_comm_2", handle2)
CALL mp_irecv(buffer_rec(group_iter)%indx, proc_rec(group_iter), para_env_exch%group, req_array(group_iter, 2), tag=group_iter)
CALL mp_irecv(buffer_rec(group_iter)%indx, proc_rec(group_iter), para_env_exch%group, &
req_array(group_iter, 2), tag=group_iter)
CALL mp_isend(buffer_info_virt, proc_send(group_iter), para_env_exch%group, req_array(group_iter, 1), tag=group_iter)
CALL timestop(handle2)
@ -885,7 +887,8 @@ CONTAINS
! get actual data
CALL timeset(routineN//"_comm_3", handle2)
CALL mp_irecv(buffer_rec(group_iter)%msg, proc_rec(group_iter), para_env_exch%group, req_array(group_iter, 2), tag=group_iter)
CALL mp_irecv(buffer_rec(group_iter)%msg, proc_rec(group_iter), para_env_exch%group, &
req_array(group_iter, 2), tag=group_iter)
CALL mp_isend(buffer_data_virt, proc_send(group_iter), para_env_exch%group, req_array(group_iter, 1), tag=group_iter)
CALL timestop(handle2)

64
src/rpa_ri_gpw.F
View file

@ -1964,7 +1964,8 @@ CONTAINS
IF (unit_nr > 0) THEN
WRITE (UNIT=unit_nr, FMT="(T3,A,T66,F15.4)") &
"INTEG_INFO| Range for the minimax approximation:", E_Range
WRITE (UNIT=unit_nr, FMT="(T3,A,T54,A,T72,A)") "INTEG_INFO| Minimax parameters of the time grid:", "Weights", "Abscissas"
WRITE (UNIT=unit_nr, FMT="(T3,A,T54,A,T72,A)") &
"INTEG_INFO| Minimax parameters of the time grid:", "Weights", "Abscissas"
DO jquad = 1, num_integ_points
WRITE (UNIT=unit_nr, FMT="(T41,F20.10,F20.10)") tau_wj(jquad), tau_tj(jquad)
END DO
@ -2839,7 +2840,8 @@ CONTAINS
fm_mat_S_beta%local_data(iiB, jjB) = fm_mat_S_contour_def_beta%local_data(iiB, jjB)
! update
fm_mat_S_beta%local_data(iiB, jjB) = fm_mat_S_beta%local_data(iiB, jjB)*eigen_diff/(eigen_diff**2-omega**2)
fm_mat_S_beta%local_data(iiB, jjB) = &
fm_mat_S_beta%local_data(iiB, jjB)*eigen_diff/(eigen_diff**2-omega**2)
END IF
@ -2869,7 +2871,8 @@ CONTAINS
END SELECT
t_end = m_walltime()
actual_flop_rate = 2.0_dp*REAL(dimen_ia_beta, KIND=dp)*dimen_RI*REAL(dimen_RI, KIND=dp)/(MAX(0.01_dp, t_end-t_start))
actual_flop_rate = 2.0_dp*REAL(dimen_ia_beta, KIND=dp)* &
dimen_RI*REAL(dimen_RI, KIND=dp)/(MAX(0.01_dp, t_end-t_start))
IF (para_env_RPA%mepos == 0) my_flop_rate = my_flop_rate+actual_flop_rate
my_num_dgemm_call = my_num_dgemm_call+1
@ -3024,7 +3027,8 @@ CONTAINS
DO iiB = 1, nrow_local
nm_global = row_indices(iiB)
DO jjB = 1, ncol_local
vec_W_gw(nm_global) = vec_W_gw(nm_global)+fm_mat_S_gw_work%local_data(iiB, jjB)*fm_mat_S_gw%local_data(iiB, jjB)
vec_W_gw(nm_global) = vec_W_gw(nm_global)+ &
fm_mat_S_gw_work%local_data(iiB, jjB)*fm_mat_S_gw%local_data(iiB, jjB)
IF (my_open_shell) THEN
vec_W_gw_beta(nm_global) = vec_W_gw_beta(nm_global)+ &
fm_mat_S_gw_work_beta%local_data(iiB, jjB)*fm_mat_S_gw_beta%local_data(iiB, jjB)
@ -3189,12 +3193,13 @@ CONTAINS
fermi_level_offset)
IF (my_open_shell) THEN
CALL fit_and_continuation(vec_gw_energ_beta, vec_gw_energ_error_fit_beta, vec_omega_fit_gw, &
z_value_beta, m_value_beta, vec_Sigma_c_gw_beta, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 2), &
Eigenval_beta, Eigenval_scf_beta, n_level_gw, &
gw_corr_lev_occ_beta, num_poles, &
num_fit_points, max_iter_fit, crossing_search, homo_beta, check_fit, stop_crit, &
fermi_level_offset)
CALL fit_and_continuation( &
vec_gw_energ_beta, vec_gw_energ_error_fit_beta, vec_omega_fit_gw, &
z_value_beta, m_value_beta, vec_Sigma_c_gw_beta, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 2), &
Eigenval_beta, Eigenval_scf_beta, n_level_gw, &
gw_corr_lev_occ_beta, num_poles, &
num_fit_points, max_iter_fit, crossing_search, homo_beta, check_fit, stop_crit, &
fermi_level_offset)
END IF
@ -3251,7 +3256,8 @@ CONTAINS
index_contour_def = 1
! only correct levels for which contour deformation is enabled
DO n_level_gw = contour_def_start-(homo_beta-gw_corr_lev_occ_beta), contour_def_end-(homo_beta-gw_corr_lev_occ_beta)
DO n_level_gw = contour_def_start-(homo_beta-gw_corr_lev_occ_beta), &
contour_def_end-(homo_beta-gw_corr_lev_occ_beta)
! reset the values from analytic continuation
vec_gw_energ_beta(n_level_gw) = 0.0_dp
@ -3279,24 +3285,27 @@ CONTAINS
! print the quasiparticle energies and update Eigenval in case you do eigenvalue self-consistent GW
IF (my_open_shell) THEN
CALL print_and_update_for_ev_sc(vec_gw_energ, vec_gw_energ_error_fit, &
z_value, m_value, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1), Eigenval, &
Eigenval_last, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details, &
do_alpha=.TRUE.)
CALL print_and_update_for_ev_sc( &
vec_gw_energ, vec_gw_energ_error_fit, &
z_value, m_value, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1), Eigenval, &
Eigenval_last, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details, &
do_alpha=.TRUE.)
CALL print_and_update_for_ev_sc(vec_gw_energ_beta, vec_gw_energ_error_fit_beta, &
z_value_beta, m_value_beta, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 2), Eigenval_beta, &
Eigenval_last_beta, Eigenval_scf_beta, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo_beta, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details, &
do_beta=.TRUE.)
CALL print_and_update_for_ev_sc( &
vec_gw_energ_beta, vec_gw_energ_error_fit_beta, &
z_value_beta, m_value_beta, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 2), Eigenval_beta, &
Eigenval_last_beta, Eigenval_scf_beta, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo_beta, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details, &
do_beta=.TRUE.)
ELSE
CALL print_and_update_for_ev_sc(vec_gw_energ, vec_gw_energ_error_fit, &
z_value, m_value, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1), Eigenval, &
Eigenval_last, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details)
CALL print_and_update_for_ev_sc( &
vec_gw_energ, vec_gw_energ_error_fit, &
z_value, m_value, mp2_env%ri_g0w0%vec_Sigma_x_minus_vxc_gw(:, 1), Eigenval, &
Eigenval_last, Eigenval_scf, gw_corr_lev_occ, gw_corr_lev_virt, gw_corr_lev_tot, &
count_ev_sc_GW, crossing_search, homo, nmo, unit_nr, mp2_env%ri_g0w0%print_gw_details)
END IF
@ -3806,8 +3815,9 @@ CONTAINS
left_term_beta = left_term_beta+wj(jquad)* &
(LOG(ONE+(M_ia_beta(iiB)-D_ia_beta(iiB)**2)/(omega**2+D_ia_beta(iiB)**2))- &
(M_ia_beta(iiB)-D_ia_beta(iiB)**2)/(omega**2+D_ia_beta(iiB)**2))
first_deriv_beta = first_deriv_beta+wj(jquad)*cottj(jquad)**2* &
((-M_ia_beta(iiB)+D_ia_beta(iiB)**2)**2/((omega**2+D_ia_beta(iiB)**2)**2*(omega**2+M_ia_beta(iiB))))
first_deriv_beta = &
first_deriv_beta+wj(jquad)*cottj(jquad)**2* &
((-M_ia_beta(iiB)+D_ia_beta(iiB)**2)**2/((omega**2+D_ia_beta(iiB)**2)**2*(omega**2+M_ia_beta(iiB))))
END DO
END IF

3
src/rtp_admm_methods.F
View file

@ -507,7 +507,8 @@ CONTAINS
ALLOCATE (matrix_k_tilde)
CALL cp_dbcsr_init(matrix_k_tilde)
CALL cp_dbcsr_create(matrix_k_tilde, 'MATRIX K_tilde', &
cp_dbcsr_distribution(matrix_ks(ispin)%matrix), cp_dbcsr_get_matrix_type(matrix_ks_aux_fit(ispin)%matrix), &
cp_dbcsr_distribution(matrix_ks(ispin)%matrix), &
cp_dbcsr_get_matrix_type(matrix_ks_aux_fit(ispin)%matrix), &
cp_dbcsr_row_block_sizes(matrix_ks(ispin)%matrix), &
cp_dbcsr_col_block_sizes(matrix_ks(ispin)%matrix), &
cp_dbcsr_get_data_size(matrix_ks(ispin)%matrix), &

28
src/se_fock_matrix_coulomb.F
View file

@ -687,22 +687,24 @@ CONTAINS
ALLOCATE (forces_r(3, natoms))
forces_g = 0.0_dp
forces_r = 0.0_dp
CALL ewald_multipole_evaluate(ewald_env, ewald_pw, se_nonbond_env, cell, &
particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, &
do_correction_bonded=.FALSE., do_forces=.TRUE., do_stress=use_virial, do_efield=.TRUE., &
charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
forces_local=forces_g, forces_glob=forces_r, pv_glob=pv_glob, pv_local=pv_local, &
efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, iw=iw, &
do_debug=.TRUE.)
CALL ewald_multipole_evaluate( &
ewald_env, ewald_pw, se_nonbond_env, cell, &
particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, &
do_correction_bonded=.FALSE., do_forces=.TRUE., do_stress=use_virial, do_efield=.TRUE., &
charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
forces_local=forces_g, forces_glob=forces_r, pv_glob=pv_glob, pv_local=pv_local, &
efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, iw=iw, &
do_debug=.TRUE.)
! Only SR force have to be summed up.. the one in g-space are already fully local..
CALL mp_sum(forces_r, para_env%group)
ELSE
CALL ewald_multipole_evaluate(ewald_env, ewald_pw, se_nonbond_env, cell, &
particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, &
do_correction_bonded=.FALSE., do_forces=.FALSE., do_stress=.FALSE., do_efield=.TRUE., &
charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, &
iw=iw, do_debug=.TRUE.)
CALL ewald_multipole_evaluate( &
ewald_env, ewald_pw, se_nonbond_env, cell, &
particle_set, local_particles, energy_local, energy_glob, e_neut, e_self, task, &
do_correction_bonded=.FALSE., do_forces=.FALSE., do_stress=.FALSE., do_efield=.TRUE., &
charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, &
iw=iw, do_debug=.TRUE.)
END IF
CALL cp_print_key_finished_output(iw, logger, se_section, "PRINT%EWALD_INFO")

14
src/semi_empirical_int_ana.F
View file

@ -574,16 +574,18 @@ CONTAINS
IF (l_enuc) scale = scale*(2._dp*xab*EXP(-aab*rija*rija))
ELSEIF (sepi%z == 6 .AND. sepj%z == 6) THEN
! Special Case C-C
IF (l_denuc) dscale = dscale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))+9.28_dp*EXP(-5.98_dp*rija)) &
-scale*2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))*aab*(1.0_dp+6.0_dp*0.0003_dp*rija**5)*drija &
-scale*9.28_dp*EXP(-5.98_dp*rija)*5.98_dp*drija
IF (l_denuc) dscale = &
dscale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))+9.28_dp*EXP(-5.98_dp*rija)) &
-scale*2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))*aab*(1.0_dp+6.0_dp*0.0003_dp*rija**5)*drija &
-scale*9.28_dp*EXP(-5.98_dp*rija)*5.98_dp*drija
IF (l_enuc) scale = scale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))+9.28_dp*EXP(-5.98_dp*rija))
ELSEIF ((sepi%z == 8 .AND. sepj%z == 14) .OR. &
(sepj%z == 8 .AND. sepi%z == 14)) THEN
! Special Case Si-O
IF (l_denuc) dscale = dscale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))-0.0007_dp*EXP(-(rija-2.9_dp)**2)) &
-scale*2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))*aab*(1.0_dp+6.0_dp*0.0003_dp*rija**5)*drija+ &
scale*0.0007_dp*EXP(-(rija-2.9_dp)**2)*(2.0_dp*(rija-2.9_dp)*drija)
IF (l_denuc) dscale = &
dscale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))-0.0007_dp*EXP(-(rija-2.9_dp)**2)) &
-scale*2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))*aab*(1.0_dp+6.0_dp*0.0003_dp*rija**5)*drija+ &
scale*0.0007_dp*EXP(-(rija-2.9_dp)**2)*(2.0_dp*(rija-2.9_dp)*drija)
IF (l_enuc) scale = scale*(2._dp*xab*EXP(-aab*(rija+0.0003_dp*rija**6))-0.0007_dp*EXP(-(rija-2.9_dp)**2))
ELSE
! General Case

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