22727

Committed 07 Apr 2025 10:56PM UTC coverage: 88.592% (-0.007%) from 88.599%

Build # 22727

Build Type

push

gitlab-ci

Committed by

Commit Message

Merge branch 'fix-cc2-multipliers-summary' into 'development'

Bugfix for CC2 multipliers summary

See merge request eT-program/eT!1554

Run Details

14 of 14 new or added lines in 1 file covered. (100.0%)

5 existing lines in 1 file now uncovered.

53886 of 60825 relevant lines covered (88.59%)

3057300.05 hits per line

Source File
Press 'n' to go to next uncovered line, 'b' for previous

92.54

/src/dft_library/functional_manager_class.F90

module functional_manager_class

   !!
   !! Functional manager class module
   !!  Written by Marco Scavino, October 2022
   !!
   !!  This class is a wrapper to get the XC functionals from the libxc
   !!  external library
   !!

   use parameters
   use global_in, only: input
   use functional_class, only: functional

   use memory_manager_class, only: mem

   use global_out, only: output

   implicit none


   type :: functional_manager

      real(dp) :: hf_percentage   = zero
      real(dp) :: hf_fraction     = zero

      real(dp) :: rho_threshold
      logical :: is_polarized = .false.

      integer :: n_functionals
      class(functional), dimension(:), allocatable :: functionals

      character(len=3) :: functional_type = ''

   contains

      procedure :: print_settings    => print_settings_functional_manager

      procedure :: cleanup           => cleanup_functional_manager

      procedure :: calculate_exc_vxc => calculate_exc_vxc_functional_manager

      procedure, private :: initialize
      procedure, private, nopass :: get_library

   end type functional_manager

   interface functional_manager
      procedure :: new_functional_manager
   end interface functional_manager

contains

   function new_functional_manager(is_polarized) result(this)
      !!
      !! Written by Marco Scavino, May 2019
      !!
      !! Call the libxc library to get all the info about the selected functional.
      !!
      implicit none

      logical, intent(in) :: is_polarized

      type(functional_manager) :: this

      this%rho_threshold = 1.0E-15_dp
      this%is_polarized = .false.

      if(is_polarized) this%is_polarized = is_polarized

      this%n_functionals = 0

      call this%initialize()

      ! check if family is hybrid. In case, get the proper HF exchange percentage

      if(this%hf_fraction.eq.zero) then

         call input%get_keyword("hf percentage", "dft functional", this%hf_percentage)

         if(this%hf_percentage < zero .or. this%hf_percentage > 100.0_dp) then

            call output%printf('n',"HF percentage equal to (f6.2)!", reals=[this%hf_percentage])
            call output%error_msg("Should be greater than 0 and lower than 100!")

         end if

         this%hf_fraction = this%hf_percentage/100.0_dp

      end if

   end function new_functional_manager


   subroutine cleanup_functional_manager(this)
      !!
      !! Written by Marco Scavino, May 2019
      !!
      implicit none

      class(functional_manager), intent(inout) :: this
      integer :: i

      do i=1, this%n_functionals

         call this%functionals(i)%cleanup()

      end do

   end subroutine cleanup_functional_manager


   subroutine print_settings_functional_manager(this)
      !!
      !! Written by Marco Scavino, May 2019
      !!
      use string_utilities, only: convert_to_lowercase
      implicit none

      class(functional_manager), intent(in) :: this

      integer :: i
      character(len=40) :: kind_

      call output%printf("n", "", fs='(/)')
      do i=1, this%n_functionals

         kind_ = this%functionals(i)%kind_
         call convert_to_lowercase(kind_)

         call output%printf('n', trim(kind_) &
            // ' functional:    ' // trim(this%functionals(i)%name), fs='(t6,a)')

      end do


      call output%printf('n','Density threshold:                (e8.2)', reals=[this%rho_threshold],            &
         fs='(/t6,a)')

      call output%printf('n','HF percentage (%):                (f6.2)', reals=[this%hf_fraction*100.0E0_dp], &
         fs='(/t6,a)')

   end subroutine print_settings_functional_manager


   subroutine calculate_exc_vxc_functional_manager(this, n_points, rho, sigma, e_xc, v_rho, v_sigma)
      !!
      !! Written by Marco Scavino, 2022
      !!
      !! Given a rho (and also sigma for GGA), return the derivatives of the functional
      !!
      !! e_xc    = ∂ε_xc/∂r
      !! v_rho   = ∂ε_xc/∂ρ
      !! v_sigma = ∂ε_xc/∂∇ρ
      !!

      use array_initialization, only: zero_array
      use omp_lib

      implicit none

      class(functional_manager), intent(inout) :: this
      integer, intent(in) :: n_points

      real(dp), intent(in), dimension(n_points) :: rho, sigma
      real(dp), intent(out), dimension(n_points) :: v_rho, v_sigma, e_xc

      integer :: i
      real(dp) :: beta

      real(dp), allocatable, dimension(:) :: v_rho_local, v_sigma_local, e_xc_local

      call mem%alloc(e_xc_local, n_points)
      call mem%alloc(v_rho_local, n_points)
      call mem%alloc(v_sigma_local, n_points)

      call zero_array(e_xc, n_points)
      call zero_array(v_rho, n_points)
      call zero_array(v_sigma, n_points)

      do i=1, this%n_functionals

         call this%functionals(i)%calculate_exc_vxc(&
            n_points, rho, sigma, e_xc_local, v_rho_local, v_sigma_local)

         ! If hybrid exchange, scale by (1 - α)

         beta = one

         if(this%functionals(i)%hf_fraction.gt.zero.and.this%functionals(i)%kind_ .eq. "EXCHANGE") then
            beta = (one - this%functionals(i)%hf_fraction)
         endif

         call daxpy(n_points, beta, e_xc_local, 1, e_xc, 1)
         call daxpy(n_points, beta, v_rho_local, 1, v_rho, 1)

         if(this%functionals(i)%family == "GGA")then

            call daxpy(n_points, beta, v_sigma_local, 1, v_sigma, 1)

         endif

      end do

      call mem%dealloc(e_xc_local)
      call mem%dealloc(v_rho_local)
      call mem%dealloc(v_sigma_local)

   end subroutine calculate_exc_vxc_functional_manager


   subroutine get_library(selected)
      !!
      !! Written by Marco Scavino, 2022
      !!
      !! Select the available library
      !!
      use warning_suppressor,   only: do_nothing
#ifdef LIBXC_MAJOR
      use libxc_class, only: libxc
#endif
      implicit none

      class(functional), allocatable :: selected

#ifdef LIBXC_MAJOR
      allocate(libxc::selected)
#else
      call do_nothing(selected)
      call output%error_msg("eT has not been compiled with a proper functional library!")
#endif

   end subroutine get_library


   subroutine initialize(this)
      !!
      !! Written by Marco Scavino, October 2019
      !!
      implicit none

      class(functional_manager), intent(inout) :: this

      character(len=200), allocatable :: names(:)
      class(functional), allocatable :: selected

      integer :: i

      call this%get_library(selected)
      call selected%read_functionals_names(names)

      this%n_functionals = size(names)
      allocate(this%functionals(this%n_functionals), source=selected)

      this%hf_percentage = zero

      do i=1, this%n_functionals

         call this%functionals(i)%initialize(names(i), this%is_polarized, this%rho_threshold)

         if(trim(this%functional_type).eq.'lda'.or.this%functionals(i)%family.eq.'LDA') then

            this%functional_type = 'lda'

         else if(trim(this%functional_type).eq.'gga'.or.this%functionals(i)%family.eq.'GGA') then

            this%functional_type = 'gga'

         endif

         if(this%hf_fraction.gt.zero.or.this%functionals(i)%hf_fraction.gt.zero) then

            this%hf_fraction = this%hf_fraction + this%functionals(i)%hf_fraction

         endif

      end do

   end subroutine initialize


end module

1	module functional_manager_class
2
3	!!
4	!! Functional manager class module
5	!! Written by Marco Scavino, October 2022
6	!!
7	!! This class is a wrapper to get the XC functionals from the libxc
8	!! external library
9	!!
10
11	use parameters
12	use global_in, only: input
13	use functional_class, only: functional
14
15	use memory_manager_class, only: mem
16
17	use global_out, only: output
18
19	implicit none
20
21
22	type :: functional_manager
23
24	real(dp) :: hf_percentage = zero
25	real(dp) :: hf_fraction = zero
26
27	real(dp) :: rho_threshold
28	logical :: is_polarized = .false.
29
30	integer :: n_functionals
31	class(functional), dimension(:), allocatable :: functionals
32
33	character(len=3) :: functional_type = ''
34
35	contains
36
37	procedure :: print_settings => print_settings_functional_manager
38
39	procedure :: cleanup => cleanup_functional_manager
40
41	procedure :: calculate_exc_vxc => calculate_exc_vxc_functional_manager
42
43	procedure, private :: initialize
44	procedure, private, nopass :: get_library
45
46	end type functional_manager
47
48	interface functional_manager
49	procedure :: new_functional_manager
50	end interface functional_manager
51
52	contains
53
54	function new_functional_manager(is_polarized) result(this)	24✔
55	!!
56	!! Written by Marco Scavino, May 2019
57	!!
58	!! Call the libxc library to get all the info about the selected functional.
59	!!
60	implicit none
61
62	logical, intent(in) :: is_polarized
63
64	type(functional_manager) :: this
65
66	this%rho_threshold = 1.0E-15_dp	24✔
67	this%is_polarized = .false.
68
UNCOV 69	if(is_polarized) this%is_polarized = is_polarized	×
70
71	this%n_functionals = 0	24✔
72
73	call this%initialize()	24✔
74
75	! check if family is hybrid. In case, get the proper HF exchange percentage
76
77	if(this%hf_fraction.eq.zero) then	24✔
78
79	call input%get_keyword("hf percentage", "dft functional", this%hf_percentage)	18✔
80
81	if(this%hf_percentage < zero .or. this%hf_percentage > 100.0_dp) then	18✔
82
UNCOV 83	call output%printf('n',"HF percentage equal to (f6.2)!", reals=[this%hf_percentage])	×
UNCOV 84	call output%error_msg("Should be greater than 0 and lower than 100!")	×
85
86	end if
87
88	this%hf_fraction = this%hf_percentage/100.0_dp	18✔
89
90	end if
91
92	end function new_functional_manager	24✔
93
94
95	subroutine cleanup_functional_manager(this)	24✔
96	!!
97	!! Written by Marco Scavino, May 2019
98	!!
99	implicit none
100
101	class(functional_manager), intent(inout) :: this
102	integer :: i
103
104	do i=1, this%n_functionals	54✔
105
106	call this%functionals(i)%cleanup()	54✔
107
108	end do
109
110	end subroutine cleanup_functional_manager	24✔
111
112
113	subroutine print_settings_functional_manager(this)	24✔
114	!!
115	!! Written by Marco Scavino, May 2019
116	!!
117	use string_utilities, only: convert_to_lowercase
118	implicit none
119
120	class(functional_manager), intent(in) :: this
121
122	integer :: i
123	character(len=40) :: kind_
124
125	call output%printf("n", "", fs='(/)')	24✔
126	do i=1, this%n_functionals	54✔
127
128	kind_ = this%functionals(i)%kind_	30✔
129	call convert_to_lowercase(kind_)	30✔
130
131	call output%printf('n', trim(kind_) &
132	// ' functional: ' // trim(this%functionals(i)%name), fs='(t6,a)')	54✔
133
134	end do
135
136
137	call output%printf('n','Density threshold: (e8.2)', reals=[this%rho_threshold], &
138	fs='(/t6,a)')	48✔
139
140	call output%printf('n','HF percentage (%): (f6.2)', reals=[this%hf_fraction*100.0E0_dp], &
141	fs='(/t6,a)')	48✔
142
143	end subroutine print_settings_functional_manager	24✔
144
145
146	subroutine calculate_exc_vxc_functional_manager(this, n_points, rho, sigma, e_xc, v_rho, v_sigma)	264✔
147	!!
148	!! Written by Marco Scavino, 2022
149	!!
150	!! Given a rho (and also sigma for GGA), return the derivatives of the functional
151	!!
152	!! e_xc = ∂ε_xc/∂r
153	!! v_rho = ∂ε_xc/∂ρ
154	!! v_sigma = ∂ε_xc/∂∇ρ
155	!!
156
157	use array_initialization, only: zero_array
158	use omp_lib
159
160	implicit none
161
162	class(functional_manager), intent(inout) :: this
163	integer, intent(in) :: n_points
164
165	real(dp), intent(in), dimension(n_points) :: rho, sigma
166	real(dp), intent(out), dimension(n_points) :: v_rho, v_sigma, e_xc
167
168	integer :: i
169	real(dp) :: beta
170
171	real(dp), allocatable, dimension(:) :: v_rho_local, v_sigma_local, e_xc_local	264✔
172
173	call mem%alloc(e_xc_local, n_points)	264✔
174	call mem%alloc(v_rho_local, n_points)	264✔
175	call mem%alloc(v_sigma_local, n_points)	264✔
176
177	call zero_array(e_xc, n_points)	264✔
178	call zero_array(v_rho, n_points)	264✔
179	call zero_array(v_sigma, n_points)	264✔
180
181	do i=1, this%n_functionals	594✔
182
183	call this%functionals(i)%calculate_exc_vxc(&
184	n_points, rho, sigma, e_xc_local, v_rho_local, v_sigma_local)	330✔
185
186	! If hybrid exchange, scale by (1 - α)
187
188	beta = one	330✔
189
190	if(this%functionals(i)%hf_fraction.gt.zero.and.this%functionals(i)%kind_ .eq. "EXCHANGE") then	330✔
UNCOV 191	beta = (one - this%functionals(i)%hf_fraction)	×
192	endif
193
194	call daxpy(n_points, beta, e_xc_local, 1, e_xc, 1)	330✔
195	call daxpy(n_points, beta, v_rho_local, 1, v_rho, 1)	330✔
196
197	if(this%functionals(i)%family == "GGA")then	594✔
198
199	call daxpy(n_points, beta, v_sigma_local, 1, v_sigma, 1)	198✔
200
201	endif
202
203	end do
204
205	call mem%dealloc(e_xc_local)	264✔
206	call mem%dealloc(v_rho_local)	264✔
207	call mem%dealloc(v_sigma_local)	264✔
208
209	end subroutine calculate_exc_vxc_functional_manager	264✔
210
211
212	subroutine get_library(selected)	24✔
213	!!
214	!! Written by Marco Scavino, 2022
215	!!
216	!! Select the available library
217	!!
218	use warning_suppressor, only: do_nothing
219	#ifdef LIBXC_MAJOR
220	use libxc_class, only: libxc
221	#endif
222	implicit none
223
224	class(functional), allocatable :: selected
225
226	#ifdef LIBXC_MAJOR
227	allocate(libxc::selected)	24✔
228	#else
229	call do_nothing(selected)
230	call output%error_msg("eT has not been compiled with a proper functional library!")
231	#endif
232
233	end subroutine get_library	24✔
234
235
236	subroutine initialize(this)	24✔
237	!!
238	!! Written by Marco Scavino, October 2019
239	!!
240	implicit none
241
242	class(functional_manager), intent(inout) :: this
243
244	character(len=200), allocatable :: names(:)	24✔
245	class(functional), allocatable :: selected	48✔
246
247	integer :: i
248
249	call this%get_library(selected)	24✔
250	call selected%read_functionals_names(names)	24✔
251
252	this%n_functionals = size(names)	24✔
253	allocate(this%functionals(this%n_functionals), source=selected)	78✔
254
255	this%hf_percentage = zero	24✔
256
257	do i=1, this%n_functionals	54✔
258
259	call this%functionals(i)%initialize(names(i), this%is_polarized, this%rho_threshold)	30✔
260
261	if(trim(this%functional_type).eq.'lda'.or.this%functionals(i)%family.eq.'LDA') then	30✔
262
263	this%functional_type = 'lda'	12✔
264
265	else if(trim(this%functional_type).eq.'gga'.or.this%functionals(i)%family.eq.'GGA') then	18✔
266
267	this%functional_type = 'gga'	18✔
268
269	endif
270
271	if(this%hf_fraction.gt.zero.or.this%functionals(i)%hf_fraction.gt.zero) then	54✔
272
273	this%hf_fraction = this%hf_fraction + this%functionals(i)%hf_fraction	6✔
274
275	endif
276
277	end do
278
279	end subroutine initialize	24✔
280
281
UNCOV 282	end module	×

eT-program / eT / 22727

Source File Press 'n' to go to next uncovered line, 'b' for previous

Source File
Press 'n' to go to next uncovered line, 'b' for previous