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bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time, 

likely due to the length of those routines. After recasting long routines inyo
into a long list of calls to small subroutines, compilation time is much more 
acceptable. Many changes but everything should work exactly as before.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13376 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-03-03 13:21:49 +00:00
parent ef1c3b7f3d
commit e792274870
2 changed files with 2382 additions and 532 deletions
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151
Modules/bz_form.f90
View File

@ -237,14 +237,54 @@ END SUBROUTINE
SUBROUTINE init_bz(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
INTEGER :: n1(6), n2(6), i
INTEGER :: ibz, idir, idir1
INTEGER :: ibz
bz_struc%letter_list(1)='gG '
bz_struc%letter_coord(:,1)=0.0_DP
ibz=bz_struc%ind
IF ( ibz ==1) THEN
CALL init_bz_1(bz_struc)
ELSEIF (ibz==2) THEN
CALL init_bz_2(bz_struc)
ELSEIF (ibz==3) THEN
CALL init_bz_3(bz_struc)
ELSEIF (ibz==4) THEN
CALL init_bz_4(bz_struc)
ELSEIF (ibz==5) THEN
CALL init_bz_5(bz_struc)
ELSEIF (ibz==6) THEN
CALL init_bz_6(bz_struc)
ELSEIF (ibz==7) THEN
CALL init_bz_7(bz_struc)
ELSEIF (ibz==8) THEN
CALL init_bz_8(bz_struc)
ELSEIF (ibz==9) THEN
CALL init_bz_9(bz_struc)
ELSEIF (ibz==10) THEN
CALL init_bz_10(bz_struc)
ELSEIF (ibz==11) THEN
CALL init_bz_11(bz_struc)
ELSEIF (ibz==12) THEN
CALL init_bz_12(bz_struc)
ELSEIF (ibz==13) THEN
CALL init_bz_13(bz_struc)
ELSEIF (ibz==14) THEN
CALL init_bz_14(bz_struc)
ELSEIF (ibz==15) THEN
CALL init_bz_15(bz_struc)
ELSEIF (ibz==16) THEN
CALL init_bz_16(bz_struc)
ELSE
CALL errore('init_bz','Brillouin zone type not available',1)
ENDIF
RETURN
END SUBROUTINE init_bz
SUBROUTINE init_bz_1(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! simple cubic bz
!
@ -286,7 +326,11 @@ IF ( ibz ==1) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==2) THEN
END SUBROUTINE init_bz_1
SUBROUTINE init_bz_2(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! fcc bz
!
@ -384,7 +428,12 @@ ELSEIF (ibz==2) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==3) THEN
END SUBROUTINE init_bz_2
SUBROUTINE init_bz_3(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! bcc bz
!
@ -452,8 +501,12 @@ ELSEIF (ibz==3) THEN
CALL find_axis_coordinates(bz_struc)
END SUBROUTINE init_bz_3
SUBROUTINE init_bz_4(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
ELSEIF (ibz==4) THEN
!
! simple tetragonal bz
!
@ -489,7 +542,12 @@ ELSEIF (ibz==4) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==5) THEN
END SUBROUTINE init_bz_4
SUBROUTINE init_bz_5(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! centered tetragonal (c<a) bz
!
@ -540,7 +598,11 @@ ELSEIF (ibz==5) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==6) THEN
END SUBROUTINE init_bz_5
SUBROUTINE init_bz_6(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! centered tetragonal (c>a) bz
!
@ -627,7 +689,11 @@ ELSEIF (ibz==6) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==7) THEN
END SUBROUTINE init_bz_6
SUBROUTINE init_bz_7(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! simple orthorombic bz
!
@ -667,7 +733,11 @@ ELSEIF (ibz==7) THEN
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==8) THEN
END SUBROUTINE init_bz_7
SUBROUTINE init_bz_8(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! face centered orthorombic (1/a^2 > 1/b^2 + 1/c^2) bz
!
@ -764,7 +834,11 @@ ELSEIF (ibz==8) THEN
CALL adjust_orthorombic(bz_struc)
ELSEIF (ibz==9) THEN
END SUBROUTINE init_bz_8
SUBROUTINE init_bz_9(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! face centered orthorombic (1/a^2 < 1/b^2 + 1/c^2) bz case 2
!
@ -886,7 +960,12 @@ ELSEIF (ibz==9) THEN
CALL adjust_orthorombic(bz_struc)
ELSEIF (ibz==10) THEN
END SUBROUTINE init_bz_9
SUBROUTINE init_bz_10(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! face centered orthorombic (1/a^2 = 1/b^2 + 1/c^2) bz
!
@ -980,7 +1059,11 @@ ELSEIF (ibz==10) THEN
CALL find_axis_coordinates(bz_struc)
CALL adjust_orthorombic(bz_struc)
ELSEIF (ibz==11) THEN
END SUBROUTINE init_bz_10
SUBROUTINE init_bz_11(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! body centered orthorombic bz
!
@ -1174,7 +1257,12 @@ ELSEIF (ibz==11) THEN
CALL find_axis_coordinates(bz_struc)
CALL adjust_orthorombic(bz_struc)
ELSEIF (ibz==12) THEN
END SUBROUTINE init_bz_11
SUBROUTINE init_bz_12(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! one face centered orthorombic bz
!
@ -1260,7 +1348,11 @@ ELSEIF (ibz==12) THEN
CALL adjust_one_face_centered_orthorombic(bz_struc)
ELSEIF (ibz==13) THEN
END SUBROUTINE init_bz_12
SUBROUTINE init_bz_13(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! hexagonal
!
@ -1299,8 +1391,12 @@ ELSEIF (ibz==13) THEN
bz_struc%letter_coord(:,6) = bz_struc%vertex_coord(:,1)
CALL find_axis_coordinates(bz_struc)
!
ELSEIF (ibz==14) THEN
END SUBROUTINE init_bz_13
SUBROUTINE init_bz_14(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! trigonal alpha < 90 bz
!
@ -1369,7 +1465,12 @@ ELSEIF (ibz==14) THEN
bz_struc%vertex_coord(:,14))
CALL find_axis_coordinates(bz_struc)
ELSEIF (ibz==15) THEN
END SUBROUTINE init_bz_14
SUBROUTINE init_bz_15(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
!
! trigonal alpha > 90 bz
!
@ -1429,8 +1530,13 @@ ELSEIF (ibz==15) THEN
bz_struc%letter_coord(:,8) = bz_struc%vertex_coord(:,7)
CALL find_axis_coordinates(bz_struc)
!
ELSEIF (ibz==16) THEN
END SUBROUTINE init_bz_15
SUBROUTINE init_bz_16(bz_struc)
IMPLICIT NONE
TYPE(bz), INTENT(INOUT) :: bz_struc
INTEGER :: n1(6), n2(6), i, idir, idir1
!
! Simple monoclinic lattice
!
@ -1489,12 +1595,7 @@ ELSEIF (ibz==16) THEN
CALL find_axis_coordinates(bz_struc)
ELSE
CALL errore('init_bz','Brillouin zone type not available',1)
ENDIF
RETURN
END SUBROUTINE init_bz
END SUBROUTINE init_bz_16
SUBROUTINE compute_vertices(bz_struc)
!

2763
Modules/wypos.f90
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