diff --git a/src/Makefile b/src/Makefile deleted file mode 100644 index 0603f0f..0000000 --- a/src/Makefile +++ /dev/null @@ -1,42 +0,0 @@ -#/a makefile for modules - -include ../make.inc - -# location of needed modules -modflags=$(basemod_flags) \ - $(mod_flag)../elpa/src - -# list of modules - -modules = \ -io_files.o \ -io_global.o \ -parameters.o \ -parser.o \ -read_cards.o \ -read_input.o \ -read_namelists.o \ -io_base.o -#hdf5_qe.o\ -#h5_module.o\ - - -# list of subroutines and functions (not modules) - -objs = \ -inpfile.o \ -plot_io.o \ -test_input_file.o - -all : libio08.a - -## the following is needed only for lapack compiled from sources - -libio08.a: $(modules) $(objs) - $(ar) $(arflags) $@ $? - $(ranlib) $@ - -clean : - - /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.l - -include make.depend diff --git a/src/TZ_1M_15k.orb b/src/TZ_1M_15k.orb new file mode 100644 index 0000000..b0ebf82 --- /dev/null +++ b/src/TZ_1M_15k.orb @@ -0,0 +1,228 @@ +lcao 226 226 1 + 4.824344E-02 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5 6 7 8 9 10 11 48 2 3 4 5 6 7 8 9 10 11 47 + 2 3 4 5 6 7 8 9 10 11 47 1 3 4 5 6 7 8 9 10 11 48 + 1 2 3 4 5 6 7 8 10 11 14 1 2 3 4 5 6 7 8 9 11 45 + 1 2 3 4 5 6 7 8 9 11 45 1 2 3 4 5 6 7 8 10 11 14 + 1 2 3 4 5 7 8 9 10 11 50 1 2 3 4 5 7 8 9 10 11 23 + 1 2 3 4 5 7 8 9 10 11 23 1 2 3 4 5 7 8 9 10 11 50 + 1 2 3 4 5 6 7 8 9 10 13 2 3 4 5 6 7 8 9 10 11 28 + 2 3 4 5 6 7 8 9 10 11 28 1 2 3 4 5 6 7 8 9 10 13 + 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 7 8 9 10 12 67 + 1 2 3 4 5 7 8 9 10 12 67 1 2 3 4 5 6 7 8 9 10 11 + 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 9 10 23 + 1 2 3 4 5 6 7 8 9 10 23 2 3 4 5 6 7 8 9 10 11 12 + 1 2 3 5 6 7 8 10 11 15 39 1 2 3 4 5 6 7 8 9 10 11 + 1 2 3 4 5 6 7 8 9 10 11 1 2 3 5 6 7 8 10 11 15 39 + 1 3 4 5 6 7 8 9 10 11 12 1 2 3 4 6 7 8 9 10 11 66 + 1 2 3 4 6 7 8 9 10 11 66 1 3 4 5 6 7 8 9 10 11 12 + 1 2 3 4 5 6 7 8 9 10 11 1 2 3 5 6 7 8 9 11 13 68 +end \ No newline at end of file diff --git a/src/benzene.xyz b/src/benzene.xyz new file mode 100644 index 0000000..c45fd86 --- /dev/null +++ b/src/benzene.xyz @@ -0,0 +1,14 @@ +12 +benzene example + C 0.00000 1.40272 0.00000 + H 0.00000 2.49029 0.00000 + C -1.21479 0.70136 0.00000 + H -2.15666 1.24515 0.00000 + C -1.21479 -0.70136 0.00000 + H -2.15666 -1.24515 0.00000 + C 0.00000 -1.40272 0.00000 + H 0.00000 -2.49029 0.00000 + C 1.21479 -0.70136 0.00000 + H 2.15666 -1.24515 0.00000 + C 1.21479 0.70136 0.00000 + H 2.15666 1.24515 0.00000 \ No newline at end of file diff --git a/src/buckyball.xyz b/src/buckyball.xyz new file mode 100644 index 0000000..deb96ad --- /dev/null +++ b/src/buckyball.xyz @@ -0,0 +1,62 @@ +60 +buckyball.qcout + C -1.17573 1.42438 3.03142 + C 0.00000 0.69776 3.48093 + C 0.00000 -0.69776 3.48093 + C -1.17573 -1.42438 3.03142 + C -2.30467 -0.72682 2.60022 + C -2.30467 0.72682 2.60022 + C 1.17573 1.42438 3.03142 + C 1.17573 -1.42438 3.03142 + C -0.72682 -2.60022 2.30467 + C -3.03142 -1.17573 1.42438 + C -3.03142 1.17573 1.42438 + C -0.72682 2.60022 2.30467 + C -2.60022 -2.30467 0.72682 + C -1.42438 -3.03142 1.17573 + C -2.60022 -2.30467 -0.72682 + C -0.69776 -3.48093 0.00000 + C 2.30467 0.72682 2.60022 + C 0.72682 -2.60022 2.30467 + C -1.42438 -3.03142 -1.17573 + C 1.42438 -3.03142 1.17573 + C 2.30467 -0.72682 2.60022 + C -3.48093 0.00000 0.69776 + C -2.60022 2.30467 0.72682 + C 3.03142 1.17573 1.42438 + C -1.42438 3.03142 1.17573 + C 0.72682 2.60022 2.30467 + C -2.60022 2.30467 -0.72682 + C -0.69776 3.48093 0.00000 + C 1.42438 3.03142 1.17573 + C 0.69776 -3.48093 0.00000 + C -3.48093 0.00000 -0.69776 + C 3.03142 -1.17573 1.42438 + C -1.42438 3.03142 -1.17573 + C 0.69776 3.48093 0.00000 + C 2.60022 2.30467 0.72682 + C 2.60022 2.30467 -0.72682 + C 3.48093 0.00000 0.69776 + C 2.60022 -2.30467 0.72682 + C 2.60022 -2.30467 -0.72682 + C 1.42438 3.03142 -1.17573 + C 0.72682 2.60022 -2.30467 + C 1.17573 1.42438 -3.03142 + C -0.72682 2.60022 -2.30467 + C -3.03142 -1.17573 -1.42438 + C 3.03142 -1.17573 -1.42438 + C -3.03142 1.17573 -1.42438 + C -2.30467 0.72682 -2.60022 + C 3.48093 0.00000 -0.69776 + C 1.42438 -3.03142 -1.17573 + C 0.72682 -2.60022 -2.30467 + C 3.03142 1.17573 -1.42438 + C 2.30467 0.72682 -2.60022 + C -1.17573 1.42438 -3.03142 + C 0.00000 0.69776 -3.48093 + C 2.30467 -0.72682 -2.60022 + C -2.30467 -0.72682 -2.60022 + C -0.72682 -2.60022 -2.30467 + C 1.17573 -1.42438 -3.03142 + C -1.17573 -1.42438 -3.03142 + C 0.00000 -0.69776 -3.48093 \ No newline at end of file diff --git a/src/caffeine.xyz b/src/caffeine.xyz new file mode 100644 index 0000000..c90699d --- /dev/null +++ b/src/caffeine.xyz @@ -0,0 +1,26 @@ +24 +1,3,7-Trimethylpurine-2,6-dione + N 1.5808 0.7027 -0.2279 + C 1.7062 -0.7374 -0.2126 + N 0.5340 -1.5671 -0.3503 + C 0.3231 1.3600 0.0274 + C -0.8123 0.4553 0.0817 + C -0.6967 -0.9322 -0.0662 + N -2.1886 0.6990 0.2783 + C -2.8512 -0.5205 0.2532 + N -1.9537 -1.5188 0.0426 + C 0.6568 -3.0274 -0.1675 + O 2.8136 -1.2558 -0.1693 + O 0.2849 2.5744 0.1591 + C -2.8096 2.0031 0.5032 + C 2.8301 1.5004 -0.1968 + H -3.9271 -0.6787 0.3762 + H 1.4823 -3.4046 -0.7865 + H -0.2708 -3.5204 -0.4868 + H 0.8567 -3.2990 0.8788 + H -2.4123 2.7478 -0.2017 + H -2.6042 2.3621 1.5221 + H -3.8973 1.9344 0.3695 + H 3.5959 1.0333 -0.8314 + H 3.2249 1.5791 0.8255 + H 2.6431 2.5130 -0.5793 \ No newline at end of file diff --git a/src/cas1010.sym b/src/cas1010.sym new file mode 100644 index 0000000..df9d349 --- /dev/null +++ b/src/cas1010.sym @@ -0,0 +1,4 @@ +sym_labels 4 226 +1 AG 3 AU 4 BG 2 BU +1 2 2 1 1 2 1 2 1 3 4 3 4 2 2 1 1 2 2 1 1 2 2 1 2 1 4 1 2 1 3 2 1 3 2 1 4 3 2 4 3 1 2 2 4 1 1 2 2 2 3 1 4 1 2 1 1 2 1 2 4 1 2 3 3 4 1 2 1 2 1 1 2 3 4 2 1 2 3 1 4 1 2 1 2 3 2 2 1 4 2 1 4 2 3 1 3 4 2 1 3 2 1 4 2 3 4 1 1 2 2 1 3 1 4 1 2 1 2 3 4 2 1 2 3 1 2 4 1 2 3 4 3 4 2 1 3 4 1 3 2 3 4 2 1 2 4 3 1 1 4 2 2 1 2 1 3 2 1 4 1 3 2 2 2 4 1 1 4 1 1 3 3 2 2 3 1 2 4 1 1 2 4 2 3 1 1 3 2 4 2 4 3 1 4 2 1 4 1 2 2 3 1 2 1 2 1 1 2 2 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 2 +end diff --git a/src/iochamp.f90 b/src/iochamp.f90 new file mode 100644 index 0000000..26ea216 --- /dev/null +++ b/src/iochamp.f90 @@ -0,0 +1,302 @@ +!============================================================ +!= Sample program using the f90 FDF module : September 2007 = +!============================================================ +! +! Shows FDF capabilities.. +! +PROGRAM iochamp + USE fdf + USE prec + implicit none +!--------------------------------------------------------------- Local Variables + integer, parameter :: maxa = 100 + logical :: doit, debug, check + character(len=72) :: fname, axis, status, filename, title, molecule_name + character(2) :: symbol(maxa) + integer(sp) :: i, j, ia, na, external_entry + integer(sp) :: isa(maxa) + real(sp) :: wmix + real(dp) :: cutoff, phonon_energy, factor + real(dp) :: xa(3, maxa) + real(dp) :: listr(maxa) + type(block_fdf) :: bfdf + type(parsed_line), pointer :: pline + integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter + real(dp) :: energy_tol + real(dp) :: sr_tau, sr_eps, sr_adiag + character(len=15) :: real_format = '(A, T20, F8.5)' + character(len=15) :: int_format = '(A, T20, I6)' + +!------------------------------------------------------------------------- BEGIN + +! Initialize + call fdf_init('test-champ.inp', 'test-champ.out') + +! Handle/Use fdf structure + if (fdf_defined('new-style')) write(6,*) 'New-style stuff' + +! strings/characters + fname = fdf_string('title', 'Default title') + write(6,'(A)') 'title of the calculation :: ', fname + + molecule_name = fdf_string('molecule', 'default_filename.txt') + write(6,'(A)') 'Name of the molecule file read from the file:', molecule_name + + +! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present + nextorb = fdf_integer('nextorb', 0) + write(6,fmt=int_format) 'Next Orb =', nextorb + + nblk_max = fdf_integer('nblk_max', 0) + write(6,fmt=int_format) 'nblk max =', nblk_max + + nopt_iter = fdf_integer('nopt_iter', 0) + write(6,fmt=int_format) 'nopt_iter =', nopt_iter + + +! floats (keyword, default_value) variable is assigned default_value when keyword is not present + sr_tau = fdf_double('sr_tau', 0.025d0) + write(6,fmt=real_format) 'sr_tau:', sr_tau + + sr_eps = fdf_double('sr_eps', 0.001d0) + write(6,fmt=real_format) 'sr_eps:', sr_eps + + sr_adiag = fdf_double('sr_adiag', 0.01d0) + write(6,fmt=real_format) 'sr_adiag:', sr_adiag + + energy_tol = fdf_double('sr_tau', 0.00001d0) + write(6,fmt=real_format) 'energy_tol:', energy_tol + +! logical :: true, .true., yes, T, and TRUE are equivalent + debug = fdf_boolean('Debug', .TRUE.) + write(6,'(A, L2)') 'Debug:', debug + + + + +! mixed types in one line (for example, reading a number with units) + cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry') + write(6,fmt=real_format) 'Energy CutOff:', cutoff, " eV" + + phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV') + write(6,*) 'Phonon Energy:', phonon_energy + + + +! ! to check if a certain flag is defined or not +! check = fdf_defined('optimization_flags') +! write(6,*) 'optimization flags block defined', check + +! if (fdf_block('optimization_flags', bfdf)) then +! ! Forward reading +! do while(fdf_bline(bfdf, pline)) +! doit = fdf_bboolean(pline, 1) +! write(*,*) "inside opt block", doit +! enddo +! endif + + + ! if (fdf_block('optimization_flags', bfdf)) then + ! doit = fdf_bboolean(pline, 1) + ! write(6,*) 'optimize_wavefunction', doit + + ! doit = fdf_boolean('optimize_ci', .true.) + ! write(6,*) 'optimize_ci', doit + + ! doit = fdf_boolean('optimize_jastrow', .true.) + ! write(6,*) 'optimize_jastrow:', doit + + ! doit = fdf_boolean('optimize_orbitals', .true.) + ! write(6,*) 'optimize_orbitals:', doit + ! endif + + + + + + max_iter = fdf_integer('max_iteration', 100) + write(6,*) 'Examples: maximum_iter =', max_iter + + + + check = fdf_defined('molecule') + write(6,*) 'molecule block has been defined', check + + if (fdf_block('Other-Block', bfdf)) then + write(6,*) "inside molecule block" + fname = fdf_string('molecule.xyz', 'h2o.xyz') + write(6,*) 'Name of xyz file:', fname + + write(6,*) 'Coordinates:' + + na = fdf_bintegers(pline, 1) + write(6,*) 'Number of atoms =', na + molecule_name = fdf_bnames(pline, 1) + write(6,*) 'Name of the molecule =', molecule_name + ia = 1 + do while((fdf_bline(bfdf, pline)) .and. (ia .le. na)) + symbol(ia) = fdf_bnames(pline, 1) + do i= 1, 3 + xa(i,ia) = fdf_breals(pline, i) + enddo + ia = ia + 1 + enddo + endif + + write(6,*) 'Coordinates:' + do ia= 1, na + write(6,'(3F10.6,I5)') (xa(i,ia),i=1,3), symbol(ia) + enddo + + + if (fdf_block('Other-Block', bfdf)) then + +! Forward reading + ia = 1 + do while((fdf_bline(bfdf, pline)) .and. (ia .le. na)) + symbol(ia) = fdf_bnames(pline, 1) + do i= 1, na + xa(i,ia) = fdf_breals(pline, i) + enddo + ia = ia + 1 + enddo + + write(6,*) 'Other-Block (Forward):' + do ia= 1, na + write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + enddo + +! Backward reading + ia = 1 + do while((fdf_bbackspace(bfdf, pline)) .and. (ia .le. na)) + symbol(ia) = fdf_bnames(pline, 1) + do i= 1, na + xa(i,ia) = fdf_breals(pline, i) + enddo + ia = ia + 1 + enddo + + write(6,*) 'Other-Block (Backward):' + do ia= 1, na + write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + enddo + +! Forward reading + ia = 1 + do while((fdf_bline(bfdf, pline)) .and. (ia .le. na)) + symbol(ia) = fdf_bnames(pline, 1) + do i= 1, na + xa(i,ia) = fdf_breals(pline, i) + enddo + ia = ia + 1 + enddo + + write(6,*) 'Other-Block (Forward):' + do ia= 1, na + write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + enddo + +! Forward reading with rewind + call fdf_brewind(bfdf) + ia = 1 + do while((fdf_bline(bfdf, pline)) .and. (ia .le. na)) + symbol(ia) = fdf_bnames(pline, 1) + do i= 1, na + xa(i,ia) = fdf_breals(pline, i) + enddo + ia = ia + 1 + enddo + + write(6,*) 'Other-Block (Forward-with-rewind):' + do ia= 1, na + write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) + enddo + endif + + if ( fdf_block('ListBlock',bfdf) ) then + i = 0 + do while ( fdf_bline(bfdf,pline) ) + i = i + 1 + na = fdf_bnlists(pline) + write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists' + do ia = 1 , na + j = -1 + call fdf_bilists(pline,ia,j,isa) + write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries' + call fdf_bilists(pline,ia,j,isa) + write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j) + end do + end do + end if + + ! Check lists + if ( fdf_islinteger('MyList') .and. fdf_islist('MyList') & + .and. (.not. fdf_islreal('MyList')) ) then + na = -1 + call fdf_list('MyList',na,isa) + if ( na < 2 ) stop 1 + write(*,'(tr1,a,i0,a)') 'MyList has ',na,' entries' + call fdf_list('MyList',na,isa) + write(*,'(tr5,a,1000(tr1,i0))') 'MyList: ',isa(1:na) + else + write(*,*)'MyList was not recognized' + stop 1 + end if + + if ( fdf_islinteger('MyListOne') .and. fdf_islist('MyListOne') & + .and. (.not. fdf_islreal('MyListOne')) ) then + na = -1 + call fdf_list('MyListOne',na,isa) + if ( na /= 1 ) stop 1 + write(*,'(tr1,a,i0,a)') 'MyListOne has ',na,' entries' + call fdf_list('MyListOne',na,isa) + write(*,'(tr5,a,1000(tr1,i0))') 'MyListOne: ',isa(1:na) + else + write(*,*)'MyListOne was not recognized' + stop 1 + end if + + if ( fdf_islreal('MyListR') .and. fdf_islist('MyListR') & + .and. (.not. fdf_islinteger('MyListR')) ) then + na = -1 + call fdf_list('MyListR',na,listr) + write(*,'(tr1,a,i0,a)') 'MyListR has ',na,' entries' + if ( na < 2 ) stop 1 + call fdf_list('MyListR',na,listr) + write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListR: ',listr(1:na) + else + write(*,*)'MyListR was not recognized' + stop 1 + end if + + if ( fdf_islreal('MyListROne') .and. fdf_islist('MyListROne') & + .and. (.not. fdf_islinteger('MyListROne')) ) then + na = -1 + call fdf_list('MyListROne',na,listr) + if ( na /= 1 ) stop 1 + write(*,'(tr1,a,i0,a)') 'MyListROne has ',na,' entries' + call fdf_list('MyListROne',na,listr) + write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListROne: ',listr(1:na) + else + write(*,*)'MyListROne was not recognized' + stop 1 + end if + + if ( fdf_islist('externalentry') ) then + write(*,*) 'externalentry is a list' + else + write(*,*) 'externalentry is not a list' + end if + + external_entry = fdf_integer('externalentry', 60) + write(6,*) 'ExternalEntry:', external_entry + + axis = fdf_string('AxisXY', 'Cartesian') + status = fdf_string('StatusXY', 'Enabled') + write(6,*) 'Axis: ', TRIM(axis), ' | ', TRIM(status) + +! Shutdown and deallocates fdf structure + call fdf_shutdown() + +!----------------------------------------------------------------------------END +END PROGRAM iochamp diff --git a/src/jastrow_good_b3lyp.0 b/src/jastrow_good_b3lyp.0 new file mode 100644 index 0000000..9e2d614 --- /dev/null +++ b/src/jastrow_good_b3lyp.0 @@ -0,0 +1,11 @@ +&jastrow ianalyt_lap 1 ijas 4 isc 2 nspin1 1 nspin2 1 ifock 0 + +jastrow_parameter 1 + 5 5 0 norda,nordb,nordc + 0.60000000 0.00000000 scalek,a21 + 0.00000000 0.00000000 0.05946443 -0.68575835 0.42250502 -0.10845009 (a(iparmj),iparmj=1,nparma) + 0.00000000 0.00000000 -0.13082284 -0.06620300 0.18687803 -0.08503472 (a(iparmj),iparmj=1,nparma) + 0.50000000 0.38065787 0.16654238 -0.05430118 0.00399345 0.00429553 (b(iparmj),iparmj=1,nparmb) + (c(iparmj),iparmj=1,nparmc) + (c(iparmj),iparmj=1,nparmc) +end diff --git a/src/parser.f90 b/src/parser.f90 deleted file mode 100644 index 5ce07b4..0000000 --- a/src/parser.f90 +++ /dev/null @@ -1,285 +0,0 @@ -! -! -! ... subroutine field_count: accepts two string (one of them is optional) -! and one integer and count the number of fields -! in the string separated by a blank or a tab -! character. if the optional string is specified -! (it has anyway len=1) it is assumed as the -! separator character. -! ignores any character following the exclamation -! mark (fortran comment) -! -! ... subroutine con_cam: counts the number of fields in a string -! separated by the optional character -! -! ... subroutine field_compare: accepts two strings and one integer. counts the -! fields contained in the first string and -! compares it with the integer. -! if they are less than the integer calls the -! routine error and show by the second string the -! name of the field where read-error occurred. -! -! -!---------------------------------------------------------------------------- -module parser - !---------------------------------------------------------------------------- - ! - use io_global, only : stdout - use kinds, only : dp - ! - private - ! - public :: parse_unit, field_count, read_line, get_field - public :: version_parse, version_compare - ! - integer :: parse_unit = 5 ! normally 5, but can be set otherwise - ! - contains - ! - ! - !-------------------------------------------------------------------------- - subroutine field_count( num, line, car ) - !-------------------------------------------------------------------------- - ! - implicit none - ! - integer, intent(out) :: num - character(len=*), intent(in) :: line - character(len=1), optional, intent(in) :: car - character(len=1) :: sep1, sep2 - integer :: j - ! - ! - num = 0 - ! - if ( .not. present(car) ) then - ! - sep1 = char(32) ! ... blank character - sep2 = char(9) ! ... tab character - ! - do j = 2, max( len( line ), 256 ) - ! - if ( line(j:j) == '!' .or. line(j:j) == char(0) ) then - ! - if ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) then - ! - num = num + 1 - ! - end if - ! - exit - ! - end if - ! - if ( ( line(j:j) == sep1 .or. line(j:j) == sep2 ) .and. & - ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) ) then - ! - num = num + 1 - ! - end if - ! - end do - ! - else - ! - sep1 = car - ! - do j = 2, max( len( line ), 256 ) - ! - if ( line(j:j) == '!' .or. & - line(j:j) == char(0) .or. line(j:j) == char(32) ) then - ! - if ( line(j-1:j-1) /= sep1 ) num = num + 1 - ! - exit - ! - end if - ! - if ( line(j:j) == sep1 .and. line(j-1:j-1) /= sep1 ) num = num + 1 - ! - end do - ! - end if - ! - return - ! - end subroutine field_count - ! - ! - !-------------------------------------------------------------------------- - subroutine read_line( line, nfield, field, end_of_file, error ) - !-------------------------------------------------------------------------- - ! - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - use io_global, only : ionode, ionode_id - ! - implicit none - ! - character(len=*), intent(out) :: line - character(len=*), optional, intent(in) :: field - integer, optional, intent(in) :: nfield - logical, optional, intent(out) :: end_of_file, error - logical :: tend, terr - ! - ! - if( len( line ) < 256 ) then - call errore(' read_line ', ' input line too short ', max(len(line),1) ) - end if - ! - tend = .false. - terr = .false. - if ( ionode ) then -30 read (parse_unit, fmt='(a256)', err=15, end=10) line - if( line == ' ' .or. line(1:1) == '#' ) go to 30 - go to 20 -10 tend = .true. - go to 20 -15 terr = .true. -20 continue - end if - ! - call mp_bcast( tend, ionode_id, intra_image_comm ) - call mp_bcast( terr, ionode_id, intra_image_comm ) - call mp_bcast( line, ionode_id, intra_image_comm ) - ! - if( present(end_of_file) ) then - end_of_file = tend - else if( tend ) then - call infomsg(' read_line ', ' end of file ' ) - end if - if( present(error) ) then - error = terr - else if( terr ) then - call infomsg(' read_line ', ' read error ' ) - end if - if( present(field) .and. .not.(tend.or.terr) ) & - &call field_compare( line, nfield, field ) - ! - end subroutine read_line - ! - ! - !-------------------------------------------------------------------------- - subroutine field_compare( str, nf, var ) - !-------------------------------------------------------------------------- - ! - implicit none - ! - character(len=*), intent(in) :: var - integer, intent(in) :: nf - character(len=*), intent(in) :: str - integer :: nc - ! - call field_count( nc, str ) - ! - if( nc < nf ) & - call errore( ' field_compare ', & - & ' wrong number of fields: ' // trim( var ), 1 ) - ! - return - ! - end subroutine field_compare - ! - ! - !-------------------------------------------------------------------------- - subroutine con_cam(num, line, car) - !-------------------------------------------------------------------------- - character(len=*) :: line - character(len=1) :: sep - character(len=1), optional :: car - integer :: num, j - - num = 0 - if (len(line) .gt. 256 ) then - write( stdout,*) 'riga ', line - write( stdout,*) 'lunga ', len(line) - num = -1 - return - end if - - write( stdout,*) '1riga ', line - write( stdout,*) '1lunga ', len(line) - if ( .not. present(car) ) then - sep=char(32) !char(32) is the blank character - else - sep=car - end if - - do j=2, max(len(line),256) - if ( line(j:j) == '!' .or. line(j:j) == char(0)) then - return - end if - if ( (line(j:j) .eq. sep) .and. & - (line(j-1:j-1) .ne. sep) ) then - num = num + 1 - end if - end do - return - end subroutine con_cam - ! - !-------------------------------------------------------------------------- - subroutine get_field(n, field, str, sep) - !-------------------------------------------------------------------------- - ! extract whitespace-separated nth block from string - implicit none - integer,intent(in) :: n - character(len=*),intent(out) :: field - character(len=*),intent(in) :: str - character(len=1),optional,intent(in) :: sep - integer :: i,j,z ! block start and end - integer :: k ! block counter - character(len=1) :: sep1, sep2 - !print*, "------------- parser start -------------" - !print '(3a)', "string: -->", str,"<--" - if(present(sep)) then - sep1 = sep - sep2 = sep ! redundant, but easy - else - sep1 = char(32) ! ... blank character - sep2 = char(9) ! ... tab char - endif - ! - k = 1 ! counter for the required block - ! - do i = 1,len(str) - ! look for the beginning of the required block - z = max(i-1,1) - !print '(2a1,3i4,2l)', str(i:i), str(z:z), i,z,k,n,& - ! (str(i:i) == sep1 .or. str(i:i) == sep2), (str(z:z) /= sep1 .and. str(z:z) /= sep2) - if( k == n) exit - if( (str(i:i) == sep1 .or. str(i:i) == sep2) & - .and. & - (str(z:z) /= sep1 .and. str(z:z) /= sep2) & - ) & - k = k+1 - enddo - ! - !print*, "i found: ",i - do j = i,len(str) - ! look for the beginning of the next block - z = max(j-1,1) - if( (str(j:j) == sep1 .or. str(j:j) == sep2) & - .and. & - (str(z:z) /= sep1 .and. str(z:z) /= sep2) & - ) & - k = k+1 - if( k >n) exit - enddo - !print*, "j found: ",j - ! - if (j <= len(str)) then - ! if we are here, the reqired block was followed by a separator - ! and another field, we have to trash one char (a separator) - field = trim(adjustl(str(i:j-1))) - !print*, "taking: ",i,j-2 - else - ! if we are here, it was the last block in str, we have to take - ! all the remaining chars - field = trim(adjustl(str(i:len(str)))) - !print*, "taking from ",i - endif - !print*, "------------- parser end -------------" - - end subroutine get_field - -end module parser diff --git a/src/pool/BFD-T-normf0.basis.C b/src/pool/BFD-T-normf0.basis.C new file mode 100644 index 0000000..a02ee3f --- /dev/null +++ b/src/pool/BFD-T-normf0.basis.C @@ -0,0 +1,2001 @@ +9 3 2000 1.003000 20.000000 0 + 0.000000000000E+00 5.469971595136E-01 2.376319920758E+00 5.557936498748E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 1.508957441883E-04 5.469971865107E-01 2.376319870895E+00 5.557936481942E-01 5.149797191886E-04 3.329971833130E-05 1.299320913518E-04 8.513302312622E-09 7.491005408234E-08 3.802402560268E-12 + 3.022441756091E-04 5.469972678260E-01 2.376319720707E+00 5.557936431322E-01 1.031504148066E-03 6.669933523770E-05 2.602539722533E-04 3.415544472615E-08 3.005397876384E-07 3.055631078579E-11 + 4.540466523242E-04 5.469974039485E-01 2.376319469291E+00 5.557936346584E-01 1.549577688071E-03 1.001991498269E-04 3.909668052544E-04 7.708058515661E-08 6.782456126637E-07 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0.000000000000E+00 0.000000000000E+00 5.154497468539E-07 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 diff --git a/src/pool/BFD-T.bfinfo b/src/pool/BFD-T.bfinfo new file mode 100644 index 0000000..c4a03c8 --- /dev/null +++ b/src/pool/BFD-T.bfinfo @@ -0,0 +1,6 @@ +qmc_bf_info 1 +-5 0 -3 -3 -3 0 0 0 0 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 +1 2 3 7 8 4 5 6 4 5 6 4 5 6 7 8 7 8 7 8 7 8 7 8 9 9 9 9 9 9 9 9 9 9 +-4 0 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +1 2 3 6 4 5 4 5 4 5 6 6 6 6 6 +end diff --git a/src/pool/BFD.gauss_ecp.dat.C b/src/pool/BFD.gauss_ecp.dat.C new file mode 100644 index 0000000..60cf745 --- /dev/null +++ b/src/pool/BFD.gauss_ecp.dat.C @@ -0,0 +1,8 @@ +BFD C pseudo +2 +3 +4.00000000 1 8.35973821 +33.43895285 3 4.48361888 +-19.17537323 2 3.93831258 +1 +22.55164191 2 5.02991637 diff --git a/src/pool/BFD.gauss_ecp.dat.H b/src/pool/BFD.gauss_ecp.dat.H new file mode 100644 index 0000000..f24b2f2 --- /dev/null +++ b/src/pool/BFD.gauss_ecp.dat.H @@ -0,0 +1,6 @@ +BFD H pseudo +1 +3 +1.000000000000 1 25.000000000000 +25.000000000000 3 10.821821902641 +-8.228005709676 2 9.368618758833 diff --git a/src/pool/geometry.0 b/src/pool/geometry.0 new file mode 100644 index 0000000..232fa57 --- /dev/null +++ b/src/pool/geometry.0 @@ -0,0 +1,18 @@ +# geometry from run - Butadiene C2h +&atoms nctype 2 natom 10 +&atom_types 1 C 2 H +geometry +-1.157935 -0.733652 0.000000 1 + 1.157935 0.733652 0.000000 1 +-3.466419 0.298187 0.000000 1 + 3.466419 -0.298187 0.000000 1 +-3.706633 2.326423 0.000000 2 + 3.706633 -2.326423 0.000000 2 +-0.963193 -2.772181 0.000000 2 + 0.963193 2.772181 0.000000 2 +-5.146950 -0.855551 0.000000 2 + 5.146950 0.855551 0.000000 2 +end +znuc +4.000000 1.000000 +end diff --git a/src/pool/global.inp b/src/pool/global.inp new file mode 100644 index 0000000..d556cc4 --- /dev/null +++ b/src/pool/global.inp @@ -0,0 +1,17 @@ +# global vmc/dmc settings +&general unit Hartrees mass 0.5 nforce 1 +&general seed 1837465927472523 +&general ipr -1 + +&dmc idmc 2 +&dmc nfprod 100 +&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1 +&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0 + +&vmc imetro 6 +&vmc deltar 5. deltat 1. +&vmc delta 1. fbias 1. + +&pseudo nloc 4 nquad 6 + +&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0 diff --git a/src/read_cards.f90 b/src/read_cards.f90 deleted file mode 100644 index 26505ad..0000000 --- a/src/read_cards.f90 +++ /dev/null @@ -1,1938 +0,0 @@ -! -! copyright (c) 2002-2014 quantum espresso group -! this file is distributed under the terms of the -! gnu general public license. see the file `license' -! in the root directory of the present distribution, -! or http://www.gnu.org/copyleft/gpl.txt . -! -!--------------------------------------------------------------------------- -module read_cards_module - !--------------------------------------------------------------------------- - ! - ! ... this module handles the reading of cards from standard input - ! ... original version written by carlo cavazzoni - ! - use kinds, only : dp - use io_global, only : stdout - use wy_pos, only : wypos - use parser, only : field_count, read_line, get_field, parse_unit - use io_global, only : ionode, ionode_id - ! - use input_parameters - ! - ! - implicit none - ! - save - ! - private - ! - public :: read_cards - ! - ! ... end of module-scope declarations - ! - ! ---------------------------------------------- - ! -contains - ! - ! ... read cards .... - ! - ! ... subroutines - ! - !---------------------------------------------------------------------- - subroutine card_default_values( ) - !---------------------------------------------------------------------- - ! - use autopilot, only : init_autopilot - ! - implicit none - ! - ! - ! ... mask that control the printing of selected kohn-sham occupied - ! ... orbitals, default allocation - ! - call allocate_input_iprnks( 0, nspin ) - nprnks = 0 - ! - ! ... simulation cell from standard input - ! - trd_ht = .false. - rd_ht = 0.0_dp - ! - ! ... reference simulation cell from standard input - ! - ref_cell = .false. - rd_ref_ht = 0.0_dp - ! - ! ... constraints - ! - nconstr_inp = 0 - constr_tol_inp = 1.e-6_dp - ! - ! ... ionic mass initialization - ! - atom_mass = 0.0_dp - ! - ! ... k-points - ! - k_points = 'gamma' - tk_inp = .false. - nkstot = 1 - nk1 = 0 - nk2 = 0 - nk3 = 0 - k1 = 0 - k2 = 0 - k3 = 0 - ! - ! ... electronic states - ! - tf_inp = .false. - ! - ! ... ion_velocities - ! - tavel = .false. - ! - call init_autopilot() - ! - return - ! - end subroutine card_default_values - ! - ! - !---------------------------------------------------------------------- - subroutine read_cards ( prog, unit ) - !---------------------------------------------------------------------- - ! - use autopilot, only : card_autopilot - ! - implicit none - ! - integer, intent(in), optional :: unit - ! - character(len=2) :: prog ! calling program ( pw, cp, wa ) - character(len=256) :: input_line - character(len=80) :: card - character(len=1), external :: capital - logical :: tend - integer :: i - ! - ! read_line reads from unit parse_unit - ! - if (present(unit)) then - parse_unit = unit - else - parse_unit = 5 - end if - ! - call card_default_values( ) - ! -100 call read_line( input_line, end_of_file=tend ) - ! - if( tend ) goto 120 - if( input_line == ' ' .or. input_line(1:1) == '#' .or. & - input_line(1:1) == '!' ) goto 100 - ! - read (input_line, *) card - ! - do i = 1, len_trim( input_line ) - input_line( i : i ) = capital( input_line( i : i ) ) - enddo - ! - if ( trim(card) == 'autopilot' ) then - ! - call card_autopilot( input_line ) - if ( prog == 'pw' .and. ionode ) & - write( stdout,'(a)') 'warning: card '//trim(input_line)//' ignored' - ! - elseif ( trim(card) == 'atomic_species' ) then - ! - call card_atomic_species( input_line ) - ! - elseif ( trim(card) == 'atomic_positions' ) then - ! - call card_atomic_positions( input_line, prog ) - ! - elseif ( trim(card) == 'atomic_forces' ) then - ! - call card_atomic_forces( input_line ) - ! - elseif ( trim(card) == 'constraints' ) then - ! - call card_constraints( input_line ) - ! - elseif ( trim(card) == 'dipole' ) then - ! - call errore('read_cards','card dipole no longer existing',1) - ! - elseif ( trim(card) == 'esr' ) then - ! - call errore('read_cards','card esr no longer existing',1) - ! - elseif ( trim(card) == 'k_points' ) then - ! - if ( ( prog == 'cp' ) ) then - if( ionode ) & - write( stdout,'(a)') 'warning: card '//trim(input_line)//' ignored' - else - call card_kpoints( input_line ) - endif - ! - elseif ( trim(card) == 'additional_k_points' ) then - ! - call card_add_kpoints( input_line ) - - elseif ( trim(card) == 'occupations' ) then - ! - call card_occupations( input_line ) - ! - elseif ( trim(card) == 'cell_parameters' ) then - ! - call card_cell_parameters( input_line ) - ! - elseif ( trim(card) == 'ref_cell_parameters' ) then - ! - call card_ref_cell_parameters( input_line ) - ! - elseif ( trim(card) == 'atomic_velocities' ) then - ! - call card_ion_velocities( input_line ) - ! - elseif ( trim(card) == 'ksout' ) then - ! - call card_ksout( input_line ) - if ( ( prog == 'pw' ) .and. ionode ) & - write( stdout,'(a)') 'warning: card '//trim(input_line)//' ignored' - ! - elseif ( trim(card) == 'plot_wannier' ) then - ! - call card_plot_wannier( input_line ) - - elseif ( trim(card) == 'wannier_ac' .and. ( prog == 'wa' )) then - ! - call card_wannier_ac( input_line ) - - else - ! - if ( ionode ) & - write( stdout,'(a)') 'warning: card '//trim(input_line)//' ignored' - ! - endif - ! - ! ... end of loop ... ! - ! - goto 100 - ! -120 continue - ! - return - ! - end subroutine read_cards - - ! - ! ... description of the allowed input cards - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! atomic_species - ! - ! set the atomic species been read and their pseudopotential file - ! - ! syntax: - ! - ! atomic_specie - ! label(1) mass(1) psfile(1) - ! ... ... ... - ! label(n) mass(n) psfile(n) - ! - ! example: - ! - ! atomic_species - ! o 16.0 o.blyp.upf - ! h 1.00 h.fpmd.upf - ! - ! where: - ! - ! label(i) ( character(len=4) ) label of the atomic species - ! mass(i) ( real ) atomic mass - ! ( in u.m.a, carbon mass is 12.0 ) - ! psfile(i) ( character(len=80) ) file name of the pseudopotential - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_atomic_species( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: is, ip, ierr - character(len=4) :: lb_pos - character(len=256) :: psfile - ! - ! - if ( taspc ) then - call errore( ' card_atomic_species ', ' two occurrences', 2 ) - endif - if ( ntyp > nsx ) then - call errore( ' card_atomic_species ', ' nsp out of range ', ntyp ) - endif - ! - do is = 1, ntyp - ! - call read_line( input_line ) - read( input_line, *, iostat=ierr ) lb_pos, atom_mass(is), psfile - call errore( ' card_atomic_species ', & - 'cannot read atomic specie from: '//trim(input_line), abs(ierr)) - atom_pfile(is) = trim( psfile ) - lb_pos = adjustl( lb_pos ) - atom_label(is) = trim( lb_pos ) - ! - do ip = 1, is - 1 - if ( atom_label(ip) == atom_label(is) ) then - call errore( ' card_atomic_species ', & - & ' two occurrences of the same atomic label ', is ) - endif - enddo - ! - enddo - taspc = .true. - ! - return - ! - end subroutine card_atomic_species - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! atomic_positions - ! - ! set the atomic positions in the cell - ! - ! syntax: - ! - ! atomic_positions (units_option) - ! label(1) tau(1,1) tau(2,1) tau(3,1) mbl(1,1) mbl(2,1) mbl(3,1) - ! label(2) tau(1,2) tau(2,2) tau(3,2) mbl(1,2) mbl(2,2) mbl(3,2) - ! ... ... ... ... ... - ! label(n) tau(1,n) tau(2,n) tau(3,n) mbl(1,3) mbl(2,3) mbl(3,3) - ! - ! example: - ! - ! atomic_positions (bohr) - ! o 0.0099 0.0099 0.0000 0 0 0 - ! h 1.8325 -0.2243 -0.0001 1 1 1 - ! h -0.2243 1.8325 0.0002 1 1 1 - ! - ! where: - ! - ! units_option == crystal position are given in scaled units - ! units_option == bohr position are given in bohr - ! units_option == angstrom position are given in angstrom - ! units_option == alat position are given in units of alat - ! - ! label(k) ( character(len=4) ) atomic type - ! tau(:,k) ( real ) coordinates of the k-th atom - ! mbl(:,k) ( integer ) mbl(i,k) > 0 the i-th coord. of the - ! k-th atom is allowed to be moved - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_atomic_positions( input_line, prog ) - ! - use wrappers, only: feval_infix - ! - implicit none - ! - character(len=256) :: input_line - character(len=2) :: prog - character(len=4) :: lb_pos - integer :: ia, k, is, nfield, idx, rep_i - logical, external :: matches - logical :: tend - real(dp) :: inp(3) - integer :: fieldused - ! - integer :: ifield, ierr - real(dp) :: field_value - character(len=256) :: field_str, error_msg, wp - ! - ! - if ( tapos ) then - call errore( 'card_atomic_positions', 'two occurrences', 2 ) - endif - if ( .not. taspc ) then - call errore( 'card_atomic_positions', & - & 'atomic_species must be present before', 2 ) - endif - if ( ntyp > nsx ) then - call errore( 'card_atomic_positions', 'nsp out of range', ntyp ) - endif - if ( nat < 1 ) then - call errore( 'card_atomic_positions', 'nat out of range', nat ) - endif - ! - call allocate_input_ions(ntyp,nat) - ! - rd_if_pos = 1 - ! - sp_pos = 0 - rd_pos = 0.0_dp - na_inp = 0 - lsg=.false. - ! - if ( matches( "crystal_sg", input_line ) ) then - atomic_positions = 'crystal' - lsg=.true. - elseif ( matches( "crystal", input_line ) ) then - atomic_positions = 'crystal' - elseif ( matches( "bohr", input_line ) ) then - atomic_positions = 'bohr' - elseif ( matches( "angstrom", input_line ) ) then - atomic_positions = 'angstrom' - elseif ( matches( "alat", input_line ) ) then - atomic_positions = 'alat' - else - if ( trim( adjustl( input_line ) ) /= 'atomic_positions' ) then - call errore( 'read_cards ', & - & 'unknown option for atomic_position: '& - & // input_line, 1 ) - endif - call infomsg( 'read_cards ', & - & 'deprecated: no units specified in atomic_positions card' ) - if ( prog == 'cp' ) atomic_positions = 'bohr' - if ( prog == 'pw' ) atomic_positions = 'alat' - call infomsg( 'read_cards ', & - & 'atomic_positions: units set to '//trim(atomic_positions) ) - endif - ! - reader_loop : do ia = 1,nat - ! - call read_line( input_line, end_of_file = tend ) - if ( tend ) call errore( 'read_cards', & - 'end of file reading atomic positions', ia ) - ! - call field_count( nfield, input_line ) - ! - ! read atom symbol (column 1) - ! - call get_field(1, lb_pos, input_line) - lb_pos = trim(lb_pos) - ! - error_msg = 'error while parsing atomic position card.' - ! - ! read field 2 (atom x coordinate or wyckoff position symbol) - ! - call get_field(2, field_str, input_line) - ! - ! check if position ia is expressed in wyckoff positions - ! - idx = len_trim(field_str) - if ( lsg .and. (idx < 4) .and. & - ( iachar(field_str(idx:idx)) > 64 .and. & - iachar(field_str(idx:idx)) < 123 ) ) then - ! - ! wyckoff positions - ! - if ( nfield < 3 .and. nfield > 8 ) & - call errore( 'read_cards', 'wrong number of columns ' // & - & 'in atomic_positions', ia ) - wp=field_str - inp(:)=1.d5 - ! - do k = 3,min(nfield,5) - ! read k-th field (coordinate k-2) - call get_field(k, field_str, input_line) - inp(k-2) = feval_infix(ierr, field_str ) - call errore('card_atomic_positions', error_msg, ierr) - enddo - ! - call wypos(rd_pos(1,ia),wp,inp,space_group, & - uniqueb,rhombohedral,origin_choice) - ! - ! count how many fields were used to find wyckoff positions - ! - fieldused=2 - if ( any (rd_pos(1:3,ia)==inp(1)) ) fieldused=fieldused+1 - if ( any (rd_pos(2:3,ia)==inp(2)) ) fieldused=fieldused+1 - if ( rd_pos( 3,ia)==inp(3) ) fieldused=fieldused+1 - ! - else - ! - ! no wyckoff positions - ! - if ( nfield /= 4 .and. nfield /= 7 ) & - call errore( 'read_cards', 'wrong number of columns ' // & - & 'in atomic_positions', ia ) - ! - ! field just read is coordinate x - ! - rd_pos(1,ia) = feval_infix(ierr, field_str ) - call errore('card_atomic_positions', error_msg, ierr) - do k = 3,4 - ! read fields 3 and 4 (atom y and z coordinate) - call get_field(k, field_str, input_line) - rd_pos(k-1,ia) = feval_infix(ierr, field_str ) - call errore('card_atomic_positions', error_msg, ierr) - end do - ! - fieldused=4 - ! - endif - ! read constraints if present (last 3 fields) - if ( nfield-fieldused > 0 .and. nfield-fieldused /= 3 ) & - call errore( 'read_cards', 'unexpected number of columns ' // & - & 'in atomic_positions', ia ) - do k = fieldused+1, nfield - call get_field(k, field_str, input_line) - read(field_str, *) rd_if_pos(k-fieldused,ia) - enddo - ! - match_label: do is = 1, ntyp - ! - if ( trim(lb_pos) == trim( atom_label(is) ) ) then - ! - sp_pos(ia) = is - exit match_label - ! - endif - ! - enddo match_label - ! - if( ( sp_pos(ia) < 1 ) .or. ( sp_pos(ia) > ntyp ) ) then - ! - call errore( 'read_cards', 'species '//trim(lb_pos)// & - & ' in atomic_positions is nonexistent', ia ) - ! - endif - ! - is = sp_pos(ia) - ! - na_inp(is) = na_inp(is) + 1 - ! - enddo reader_loop - ! - tapos = .true. - ! - - return - ! - end subroutine card_atomic_positions - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! atomic_forces - ! - ! read external forces (in atomic units) from standard input - ! - ! syntax: - ! - ! atomic_forces - ! label fx(1) fy(1) fz(1) - ! ..... - ! label fx(n) fy(n) fz(n) - ! - ! example: - ! - ! ??? - ! - ! where: - ! - ! label (character(len=4)) atomic label - ! fx(:), fy(:) and fz(:) (real) x, y and z component of the external force - ! acting on the ions whose coordinate are given - ! in the same line in card atomic_position - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_atomic_forces( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: ia, k, nfield - character(len=4) :: lb - ! - ! - if( tforces ) then - call errore( ' card_atomic_forces ', ' two occurrences ', 2 ) - endif - ! - if( .not. tapos ) then - call errore( ' card_atomic_forces ', & - & ' atomic_species must be present before ', 2 ) - endif - ! - rd_for = 0.0_dp - ! - do ia = 1, nat - ! - call read_line( input_line ) - call field_count( nfield, input_line ) - if ( nfield == 4 ) then - read(input_line,*) lb, ( rd_for(k,ia), k = 1, 3 ) - elseif( nfield == 3 ) then - read(input_line,*) ( rd_for(k,ia), k = 1, 3 ) - else - call errore( ' iosys ', ' wrong entries in atomic_forces ', ia ) - endif - ! - enddo - ! - tforces = .true. - ! - return - ! - end subroutine card_atomic_forces - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! k_points - ! - ! use the specified set of k points - ! - ! syntax: - ! - ! k_points (mesh_option) - ! n - ! xk(1,1) xk(2,1) xk(3,1) wk(1) - ! ... ... ... ... - ! xk(1,n) xk(2,n) xk(3,n) wk(n) - ! - ! example: - ! - ! k_points - ! 10 - ! 0.1250000 0.1250000 0.1250000 1.00 - ! 0.1250000 0.1250000 0.3750000 3.00 - ! 0.1250000 0.1250000 0.6250000 3.00 - ! 0.1250000 0.1250000 0.8750000 3.00 - ! 0.1250000 0.3750000 0.3750000 3.00 - ! 0.1250000 0.3750000 0.6250000 6.00 - ! 0.1250000 0.3750000 0.8750000 6.00 - ! 0.1250000 0.6250000 0.6250000 3.00 - ! 0.3750000 0.3750000 0.3750000 1.00 - ! 0.3750000 0.3750000 0.6250000 3.00 - ! - ! where: - ! - ! mesh_option == automatic k points mesh is generated automatically - ! with monkhorst-pack algorithm - ! mesh_option == crystal k points mesh is given in stdin in scaled - ! units - ! mesh_option == tpiba k points mesh is given in stdin in units - ! of ( 2 pi / alat ) - ! mesh_option == gamma only gamma point is used ( default in - ! cpmd simulation ) - ! mesh_option == tpiba_b as tpiba but the weights gives the - ! number of points between this point - ! and the next - ! mesh_option == crystal_b as crystal but the weights gives the - ! number of points between this point and - ! the next - ! mesh_option == tpiba_c the code expects three k points - ! k_0, k_1, k_2 in tpiba units. - ! these points define a rectangle - ! in reciprocal space with vertices k_0, k_1, - ! k_2, k_1+k_2-k_0: k_0 + \alpha (k_1-k_0)+ - ! \beta (k_2-k_0) with 0<\alpha,\beta < 1. - ! the code produces a uniform mesh n1 x n2 - ! k points in this rectangle. n1 and n2 are - ! the weights of k_1 and k_2. the weight of k_0 - ! is not used. useful for contour plots of the - ! bands. - ! mesh_option == crystal_c as tpiba_c but the k points are given - ! in crystal coordinates. - ! - ! - ! n ( integer ) number of k points - ! xk(:,i) ( real ) coordinates of i-th k point - ! wk(i) ( real ) weights of i-th k point - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_kpoints( input_line ) - ! - use bz_form, only : transform_label_coord - use cell_base, only : cell_base_init, celldm_cb => celldm - implicit none - ! - character(len=256) :: input_line, buffer - integer :: i, j - integer :: nkaux - integer, allocatable :: wkaux(:) - real(dp), allocatable :: xkaux(:,:) - integer :: npk_label, nch - character(len=3), allocatable :: letter(:) - integer, allocatable :: label_list(:) - real(dp) :: delta, wk0 - real(dp) :: dkx(3), dky(3) - logical, external :: matches - logical :: tend,terr - logical :: kband = .false. - logical :: kband_plane = .false. - ! - ! - if ( tkpoints ) then - call errore( ' card_kpoints ', ' two occurrences', 2 ) - endif - ! - if ( matches( "automatic", input_line ) ) then - ! automatic generation of k-points - k_points = 'automatic' - elseif ( matches( "crystal", input_line ) ) then - ! input k-points are in crystal (reciprocal lattice) axis - k_points = 'crystal' - if ( matches( "_b", input_line ) ) kband=.true. - if ( matches( "_c", input_line ) ) kband_plane=.true. - elseif ( matches( "tpiba", input_line ) ) then - ! input k-points are in 2pi/a units - k_points = 'tpiba' - if ( matches( "_b", input_line ) ) kband=.true. - if ( matches( "_c", input_line ) ) kband_plane=.true. - elseif ( matches( "gamma", input_line ) ) then - ! only gamma (k=0) is used - k_points = 'gamma' - else - ! by default, input k-points are in 2pi/a units - k_points = 'tpiba' - endif - ! - if ( k_points == 'automatic' ) then - ! - ! ... automatic generation of k-points - ! - nkstot = 0 - call read_line( input_line, end_of_file = tend, error = terr ) - if (tend) goto 10 - if (terr) goto 20 - read(input_line, *, end=10, err=20) nk1, nk2, nk3, k1, k2 ,k3 - if ( k1 < 0 .or. k1 > 1 .or. & - k2 < 0 .or. k2 > 1 .or. & - k3 < 0 .or. k3 > 1 ) call errore & - ('card_kpoints', 'invalid offsets: must be 0 or 1', 1) - if ( nk1 <= 0 .or. nk2 <= 0 .or. nk3 <= 0 ) call errore & - ('card_kpoints', 'invalid values for nk1, nk2, nk3', 1) - allocate ( xk(3,1), wk(1) ) ! prevents problems with debug flags - ! ! when init_startk is called in iosys - elseif ( ( k_points == 'tpiba' ) .or. ( k_points == 'crystal' ) ) then - ! - ! ... input k-points - ! - call read_line( input_line, end_of_file = tend, error = terr ) - if (tend) goto 10 - if (terr) goto 20 - read(input_line, *, end=10, err=20) nkstot - ! - if (kband) then -! -! only the initial and final k points of the lines are given -! - nkaux=nkstot - allocate(xkaux(3,nkstot), wkaux(nkstot)) - allocate ( letter(nkstot) ) - allocate ( label_list(nkstot) ) - npk_label=0 - do i = 1, nkstot - call read_line( input_line, end_of_file = tend, error = terr ) - if (tend) goto 10 - if (terr) goto 20 - do j=1,256 ! loop over all characters of input_line - if ((ichar(input_line(j:j)) < 58 .and. & ! a digit - ichar(input_line(j:j)) > 47) & - .or. ichar(input_line(j:j)) == 43 .or. & ! the + sign - ichar(input_line(j:j))== 45 .or. & ! the - sign - ichar(input_line(j:j))== 46 ) then ! a dot . -! -! this is a digit, therefore this line contains the coordinates of the -! k point. we read it and exit from the loop on the characters -! - read(input_line,*, end=10, err=20) xkaux(1,i), & - xkaux(2,i), xkaux(3,i), wk0 - wkaux(i) = nint ( wk0 ) ! beware: wkaux is integer - exit - elseif ((ichar(input_line(j:j)) < 123 .and. & - ichar(input_line(j:j)) > 64)) then -! -! this is a letter, not a space character. we read the next three -! characters and save them in the letter array, save also which k point -! it is -! - npk_label=npk_label+1 - read(input_line(j:),'(a3)') letter(npk_label) - label_list(npk_label)=i -! -! now we remove the letters from input_line and read the number of points -! of the line. the next two line should account for the case in which -! there is only one space between the letter and the number of points. -! - nch=3 - if ( ichar(input_line(j+1:j+1))==32 .or. & - ichar(input_line(j+2:j+2))==32 ) nch=2 - buffer=input_line(j+nch:) - read(buffer,*,err=20) wkaux(i) - exit - endif - enddo - enddo - if ( npk_label > 0 ) then - call cell_base_init ( ibrav, celldm, a, b, c, cosab, & - cosac, cosbc, trd_ht, rd_ht, cell_units ) - call transform_label_coord(ibrav, celldm_cb, xkaux, letter, & - label_list, npk_label, nkstot, k_points, point_label_type ) - end if - - deallocate(letter) - deallocate(label_list) - ! count k-points first - nkstot=sum(wkaux(1:nkaux-1))+1 - do i=1,nkaux-1 - if (wkaux(i)==0) nkstot=nkstot+1 - enddo - allocate ( xk(3,nkstot), wk(nkstot) ) - ! - ! generate the points along the lines - ! - call generate_k_along_lines(nkaux, xkaux, wkaux, xk, wk, nkstot) - ! - ! workaround: discard current wk (contains the length of k-path, - ! never used), replace with wk=1 so that band occupations (wg) - ! are correctly written to file - needed by berkeleygw interface - ! - wk(:) = 1.0_dp - deallocate(xkaux) - deallocate(wkaux) - ! - elseif (kband_plane) then -! -! generate a uniform mesh of k points on the plane defined by -! the origin k_0, and two vectors applied in k_0, k_1 and k_2. -! - if (nkstot /= 3) call errore ('card_kpoints', & - 'option _c requires 3 k points',i) - nkaux=nkstot - allocate(xkaux(3,nkstot), wkaux(nkstot)) - do i = 1, nkstot - call read_line( input_line, end_of_file = tend, error = terr ) - if (tend) goto 10 - if (terr) goto 20 - read(input_line,*, end=10, err=20) xkaux(1,i), xkaux(2,i), & - xkaux(3,i), wk0 - wkaux(i) = nint ( wk0 ) ! beware: wkaux is integer - enddo - ! count k-points first - nkstot = wkaux(2) * wkaux(3) - allocate ( xk(3,nkstot), wk(nkstot) ) - call generate_k_in_plane(nkaux, xkaux, wkaux, xk, wk, nkstot) - deallocate(xkaux) - deallocate(wkaux) - else -! -! reads on input the k points -! - allocate ( xk(3, nkstot), wk(nkstot) ) - do i = 1, nkstot - call read_line( input_line, end_of_file = tend, error = terr ) - if (tend) goto 10 - if (terr) goto 20 - read(input_line,*, end=10, err=20) xk(1,i),xk(2,i),xk(3,i),wk(i) - enddo - endif - ! - elseif ( k_points == 'gamma' ) then - ! - nkstot = 1 - allocate ( xk(3,1), wk(1) ) - xk(:,1) = 0.0_dp - wk(1) = 1.0_dp - ! - endif - ! - tkpoints = .true. - tk_inp = .true. - ! - return -10 call errore ('card_kpoints', ' end of file while reading ' & - & // trim(k_points) // ' k points', 1) -20 call errore ('card_kpoints', ' error while reading ' & - & // trim(k_points) // ' k points', 1) - ! - end subroutine card_kpoints - - subroutine card_add_kpoints( input_line ) - use additional_kpoints, only : nkstot_add, xk_add - implicit none - character(len=*),intent(in) :: input_line - character(len=256) :: input_line_aux - real(dp),allocatable :: xk_old(:,:), wk_old(:) - integer :: nk1_old, nk2_old, nk3_old, nkstot_old - integer :: k1_old, k2_old, k3_old - logical, external :: matches - ! - if(.not.allocated(xk) .or. .not.allocated(wk))& - call errore("add_kpoints", "additional_k_points must appear after k_points",1) - if(.not.tkpoints) & - call errore("add_kpoints", "additional_k_points must appear after k_points",2) - if(matches( "automatic", input_line )) & - call errore("add_kpoints", "additional_k_points cannot be 'automatic'", 3) - - ! back-up existing points - nkstot_old = nkstot - allocate(xk_old(3,nkstot_old)) - allocate(wk_old(nkstot_old)) - xk_old = xk - wk_old = wk - nk1_old = nk1 - nk2_old = nk2 - nk3_old = nk3 - k1_old = k1 - k2_old = k2 - k3_old = k3 - deallocate(xk,wk) - - ! prepare to read k-points again - nkstot = 0 - input_line_aux = trim(adjustl(input_line)) - input_line_aux = input_line_aux(12:) - tkpoints = .false. - call card_kpoints(input_line_aux) - ! - ! backup new points to module - nkstot_add = nkstot - if(nkstot_add==0) call errore("add_kpoints", "no new k_points?",1) - allocate(xk_add(3,nkstot_add)) - xk_add = xk - - ! put back previous stuff - deallocate(xk, wk) - nkstot = nkstot_old - allocate(xk(3,nkstot)) - allocate(wk(nkstot)) - xk = xk_old - wk = wk_old - nk1 = nk1_old - nk2 = nk2_old - nk3 = nk3_old - k1 = k1_old - k2 = k2_old - k3 = k3_old - deallocate(xk_old,wk_old) - - return - end subroutine card_add_kpoints - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! occupations - ! - ! use the specified occupation numbers for electronic states. - ! note that you should specify 10 values per line maximum! - ! - ! syntax (nspin == 1): - ! - ! occupations - ! f(1) .... .... f(10) - ! f(11) .... f(nbnd) - ! - ! syntax (nspin == 2): - ! - ! occupations - ! u(1) .... .... u(10) - ! u(11) .... u(nbnd) - ! d(1) .... .... d(10) - ! d(11) .... d(nbnd) - ! - ! example: - ! - ! occupations - ! 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 - ! 2.0 2.0 2.0 2.0 2.0 1.0 1.0 - ! - ! where: - ! - ! f(:) (real) these are the occupation numbers - ! for lda electronic states. - ! - ! u(:) (real) these are the occupation numbers - ! for lsd spin == 1 electronic states - ! d(:) (real) these are the occupation numbers - ! for lsd spin == 2 electronic states - ! - ! note, maximum 10 values per line! - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_occupations( input_line ) - ! - use wrappers, only: feval_infix - ! - implicit none - ! - character(len=256) :: input_line, field_str - integer :: is, nx10, i, j, nspin0 - integer :: nfield, nbnd_read, nf, ierr - logical :: tef - ! - ! - if ( tocc ) then - call errore( ' card_occupations ', ' two occurrences', 2 ) - endif - nspin0=nspin - if (nspin == 4) nspin0=1 - ! - allocate ( f_inp ( nbnd, nspin0 ) ) - do is = 1, nspin0 - ! - nbnd_read = 0 - do while ( nbnd_read < nbnd) - call read_line( input_line, end_of_file=tef ) - if (tef) call errore('card_occupations',& - 'missing occupations, end of file reached',1) - call field_count( nfield, input_line ) - ! - do nf = 1,nfield - nbnd_read = nbnd_read+1 - if (nbnd_read > nbnd ) exit - call get_field(nf, field_str, input_line) - ! - f_inp(nbnd_read,is) = feval_infix(ierr, field_str ) - call errore('card_occupations',& - 'error parsing occupation: '//trim(field_str), nbnd_read*ierr) - enddo - enddo - ! - enddo - ! - tf_inp = .true. - tocc = .true. - ! - return - ! - end subroutine card_occupations - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! cell_parameters - ! - ! use the specified cell dimensions - ! - ! syntax: - ! - ! cell_parameters (cell_option) - ! ht(1,1) ht(1,2) ht(1,3) - ! ht(2,1) ht(2,2) ht(2,3) - ! ht(3,1) ht(3,2) ht(3,3) - ! - ! cell_option == alat lattice vectors in units of alat - ! cell_option == bohr lattice vectors in bohr - ! cell_option == angstrom lattice vectors in angstrom - ! - ! example: - ! - ! cell_parameters - ! 24.50644311 0.00004215 -0.14717844 - ! -0.00211522 8.12850030 1.70624903 - ! 0.16447787 0.74511792 23.07395418 - ! - ! where: - ! - ! ht(i,j) (real) cell dimensions ( in a.u. ), - ! note the relation with lattice vectors: - ! ht(1,:) = a1, ht(2,:) = a2, ht(3,:) = a3 - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_cell_parameters( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: i, j - logical, external :: matches - ! - ! - if ( tcell ) then - call errore( ' card_cell_parameters ', ' two occurrences', 2 ) - endif - ! - if ( matches( "bohr", input_line ) ) then - cell_units = 'bohr' - elseif ( matches( "angstrom", input_line ) ) then - cell_units = 'angstrom' - elseif ( matches( "alat", input_line ) ) then - cell_units = 'alat' - else - cell_units = 'none' - call infomsg( 'read_cards ', & - & 'deprecated: no units specified in cell_parameters card' ) - ! cell parameters are set in cell_base_init - endif - ! - do i = 1, 3 - call read_line( input_line ) - read(input_line,*) ( rd_ht( i, j ), j = 1, 3 ) - enddo - ! - trd_ht = .true. - tcell = .true. - ! - return - ! - end subroutine card_cell_parameters - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! ref_cell_parameters - ! - ! use the specified cell dimensions - ! - ! syntax: - ! - ! ref_cell_parameters (cell_option) - ! rd_ref_ht(1,1) rd_ref_ht(1,2) rd_ref_ht(1,3) - ! rd_ref_ht(2,1) rd_ref_ht(2,2) rd_ref_ht(2,3) - ! rd_ref_ht(3,1) rd_ref_ht(3,2) rd_ref_ht(3,3) - ! - ! cell_option == alat lattice vectors in units of alat set by ref_alat keyword (default) - ! cell_option == bohr lattice vectors in bohr - ! cell_option == angstrom lattice vectors in angstrom - ! - ! example: - ! - ! ref_cell_parameters - ! 24.50644311 0.00004215 -0.14717844 - ! -0.00211522 8.12850030 1.70624903 - ! 0.16447787 0.74511792 23.07395418 - ! - ! where: - ! - ! rd_ref_ht(i,j) (real) cell dimensions ( in a.u. ), - ! note the relation with reference lattice vectors: - ! rd_ref_ht(1,:) = ref_a1, rd_ref_ht(2,:) = ref_a2, rd_ref_ht(3,:) = re_a3 - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_ref_cell_parameters( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: i, j - logical, external :: matches - ! - ! - if ( ref_cell ) then - call errore( ' card_reference_cell_parameters ', ' two occurrences', 2 ) - endif - ! - if ( matches( "bohr", input_line ) ) then - ref_cell_units = 'bohr' - elseif ( matches( "angstrom", input_line ) ) then - ref_cell_units = 'angstrom' - else - ref_cell_units = 'alat' - endif - ! - do i = 1, 3 - call read_line( input_line ) - read(input_line,*) ( rd_ref_ht( i, j ), j = 1, 3 ) - enddo - ! - ref_cell = .true. - ! - return - ! - end subroutine card_ref_cell_parameters - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! atomic_velocities - ! - ! read velocities (in atomic units) from standard input - ! - ! syntax: - ! - ! atomic_velocities - ! label(1) vx(1) vy(1) vz(1) - ! .... - ! label(n) vx(n) vy(n) vz(n) - ! - ! example: - ! - ! ??? - ! - ! where: - ! - ! label (character(len=4)) atomic label - ! vx(:), vy(:) and vz(:) (real) x, y and z velocity components of - ! the ions - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_ion_velocities( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: ia, k, is, nfield - character(len=4) :: lb_vel - ! - ! - if( tionvel ) then - call errore( ' card_ion_velocities ', ' two occurrences', 2 ) - endif - ! - if( .not. tapos ) then - call errore( ' card_ion_velocities ', & - & ' atomic_species must be present before ', 2 ) - endif - ! - rd_vel = 0.0_dp - sp_vel = 0 - ! - if ( ion_velocities == 'from_input' ) then - ! - tavel = .true. - ! - do ia = 1, nat - ! - call read_line( input_line ) - call field_count( nfield, input_line ) - if ( nfield == 4 ) then - read(input_line,*) lb_vel, ( rd_vel(k,ia), k = 1, 3 ) - else - call errore( ' iosys ', & - & ' wrong entries in atomic_velocities ', ia ) - endif - ! - match_label: do is = 1, ntyp - if ( trim( lb_vel ) == atom_label(is) ) then - sp_vel(ia) = is - exit match_label - endif - enddo match_label - ! - if ( sp_vel(ia) < 1 .or. sp_vel(ia) > ntyp ) then - call errore( ' iosys ', ' wrong label in ion_velocities ', ia ) - endif - ! - enddo - ! - endif - ! - tionvel = .true. - ! - return - ! - end subroutine - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! constraints - ! - ! ionic constraints - ! - ! syntax: - ! - ! constraints - ! nconstr constr_tol - ! constr_type(.) constr(1,.) constr(2,.) ... { constr_target(.) } - ! - ! where: - ! - ! nconstr(integer) number of constraints - ! - ! constr_tol tolerance for keeping the constraints - ! satisfied - ! - ! constr_type(.) type of constrain: - ! 1: for fixed distances ( two atom indexes must - ! be specified ) - ! 2: for fixed planar angles ( three atom indexes - ! must be specified ) - ! - ! constr(1,.) constr(2,.) ... - ! - ! indices object of the constraint, as - ! they appear in the 'position' card - ! - ! constr_target target for the constrain ( in the case of - ! planar angles it is the cos of the angle ). - ! this variable is optional. - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_constraints( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: i, nfield - ! - ! - if ( tconstr ) call errore( 'card_constraints', 'two occurrences', 2 ) - ! - call read_line( input_line ) - ! - call field_count( nfield, input_line ) - ! - if ( nfield == 1 ) then - ! - read( input_line, * ) nconstr_inp - ! - elseif ( nfield == 2 ) then - ! - read( input_line, * ) nconstr_inp, constr_tol_inp - ! - else - ! - call errore( 'card_constraints', 'too many fields', nfield ) - ! - endif - write(stdout,'(5x,a,i4,a,f12.6)') & - 'reading',nconstr_inp,' constraints; tolerance:', constr_tol_inp - ! - call allocate_input_constr() - ! - do i = 1, nconstr_inp - ! - call read_line( input_line ) - ! - read( input_line, * ) constr_type_inp(i) - ! - call field_count( nfield, input_line ) - ! - if ( nfield > nc_fields + 2 ) & - call errore( 'card_constraints', & - 'too many fields for this constraint', i ) - ! - select case( constr_type_inp(i) ) - case( 'type_coord', 'atom_coord' ) - ! - if ( nfield == 5 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i) - ! - write(stdout,'(7x,i3,a,i3,a,i2,a,2f12.6)') i, & - ') '//constr_type_inp(i)(1:4),int(constr_inp(1,i)) ,& - ' coordination wrt type:', int(constr_inp(2,i)), & - ' cutoff distance and smoothing:', constr_inp(3:4,i) - elseif ( nfield == 6 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i), & - constr_target_inp(i) - ! - constr_target_set(i) = .true. - ! - write(stdout,'(7x,i3,a,i3,a,i2,a,2f12.6,a,f12.6)') i, & - ') '//constr_type_inp(i)(1:4),int(constr_inp(1,i)) , & - ' coordination wrt type:', int(constr_inp(2,i)), & - ' cutoff distance and smoothing:', constr_inp(3:4,i), & - '; target:', constr_target_inp(i) - else - ! - call errore( 'card_constraints', 'type_coord, ' // & - & 'atom_coord: wrong number of fields', nfield ) - ! - endif - ! - case( 'distance' ) - ! - if ( nfield == 3 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i) - ! - write(stdout,'(7x,i3,a,2i3)') & - i,') distance between atoms: ', int(constr_inp(1:2,i)) - elseif ( nfield == 4 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_target_inp(i) - ! - constr_target_set(i) = .true. - ! - write(stdout,'(7x,i3,a,2i3,a,f12.6)') i, & - ') distance between atoms: ', int(constr_inp(1:2,i)), & - '; target:', constr_target_inp(i) - else - ! - call errore( 'card_constraints', & - & 'distance: wrong number of fields', nfield ) - ! - endif - ! - case( 'planar_angle' ) - ! - if ( nfield == 4 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i) - ! - write(stdout, '(7x,i3,a,3i3)') & - i,') planar angle between atoms: ', int(constr_inp(1:3,i)) - elseif ( nfield == 5 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_target_inp(i) - ! - constr_target_set(i) = .true. - ! - write(stdout, '(7x,i3,a,3i3,a,f12.6)') i, & - ') planar angle between atoms: ', int(constr_inp(1:3,i)), & - '; target:', constr_target_inp(i) - else - ! - call errore( 'card_constraints', & - & 'planar_angle: wrong number of fields', nfield ) - ! - endif - ! - case( 'torsional_angle' ) - ! - if ( nfield == 5 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i) - ! - write(stdout, '(7x,i3,a,4i3)') & - i,') torsional angle between atoms: ', int(constr_inp(1:4,i)) - elseif ( nfield == 6 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i), & - constr_target_inp(i) - ! - constr_target_set(i) = .true. - ! - write(stdout, '(7x,i3,a,4i3,a,f12.6)') i, & - ') torsional angle between atoms: ', int(constr_inp(1:4,i)),& - '; target:', constr_target_inp(i) - else - ! - call errore( 'card_constraints', & - & 'torsional_angle: wrong number of fields', nfield ) - ! - endif - ! - case( 'bennett_proj' ) - ! - if ( nfield == 5 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i) - ! - write(stdout, '(7x,i3,a,i3,a,3f12.6)') i, & - ') bennet projection of atom ', int(constr_inp(1,i)), & - ' along vector:', constr_inp(2:4,i) - elseif ( nfield == 6 ) then - ! - read( input_line, * ) constr_type_inp(i), & - constr_inp(1,i), & - constr_inp(2,i), & - constr_inp(3,i), & - constr_inp(4,i), & - constr_target_inp(i) - ! - constr_target_set(i) = .true. - ! - write(stdout, '(7x,i3,a,i3,a,3f12.6,a,f12.6)') i, & - ') bennet projection of atom ', int(constr_inp(1,i)), & - ' along vector:', constr_inp(2:4,i), & - '; target:', constr_target_inp(i) - else - ! - call errore( 'card_constraints', & - & 'bennett_proj: wrong number of fields', nfield ) - ! - endif - ! - case default - ! - call errore( 'card_constraints', 'unknown constraint ' // & - & 'type: ' // trim( constr_type_inp(i) ), 1 ) - ! - end select - ! - enddo - ! - tconstr = .true. - ! - return - ! - end subroutine card_constraints - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! ksout - ! - ! enable the printing of kohn sham states - ! - ! syntax ( nspin == 2 ): - ! - ! ksout - ! nu - ! iu(1) iu(2) iu(3) .. iu(nu) - ! nd - ! id(1) id(2) id(3) .. id(nd) - ! - ! syntax ( nspin == 1 ): - ! - ! ksout - ! ns - ! is(1) is(2) is(3) .. is(ns) - ! - ! example: - ! - ! ??? - ! - ! where: - ! - ! nu (integer) number of spin=1 states to be printed - ! iu(:) (integer) indexes of spin=1 states, the state iu(k) - ! is saved to file ks_up.iu(k) - ! - ! nd (integer) number of spin=2 states to be printed - ! id(:) (integer) indexes of spin=2 states, the state id(k) - ! is saved to file ks_dw.id(k) - ! - ! ns (integer) number of lda states to be printed - ! is(:) (integer) indexes of lda states, the state is(k) - ! is saved to file ks.is(k) - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_ksout( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - integer :: i, s, nksx - type occupancy_type - integer, pointer :: occs(:) - end type occupancy_type - type(occupancy_type), allocatable :: is(:) - ! - if ( tksout ) then - call errore( ' card_ksout ', ' two occurrences', 2 ) - endif - ! - nprnks = 0 - nksx = 0 - ! - allocate ( is (nspin) ) - ! - do s = 1, nspin - ! - call read_line( input_line ) - read(input_line, *) nprnks( s ) - ! - if ( nprnks( s ) < 1 ) then - call errore( ' card_ksout ', ' wrong number of states ', 2 ) - endif - ! - allocate( is(s)%occs( 1:nprnks(s) ) ) - ! - call read_line( input_line ) - read(input_line, *) ( is(s)%occs(i), i = 1, nprnks( s ) ) - ! - nksx = max( nksx, nprnks( s ) ) - ! - enddo - ! - call allocate_input_iprnks( nksx, nspin ) - ! - do s = 1, nspin - ! - do i = 1, nprnks( s ) - ! - iprnks( i, s ) = is(s)%occs(i) - ! - enddo - ! - deallocate( is(s)%occs ) - ! - enddo - ! - deallocate( is ) - ! - tksout = .true. - ! - return - ! - end subroutine - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! plot wannier - ! - ! needed to specify the indices of the wannier functions that - ! have to be plotted - ! - ! syntax: - ! - ! plot_wannier - ! index1, ..., indexn - ! - ! where: - ! - ! index1, ..., indexn are indices of the wannier functions - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_plot_wannier( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - logical, external :: matches - ! - integer :: i, ib - character(len=6) :: i_char - character(len=6), external :: int_to_char - ! - ! - if ( twannier ) & - call errore( 'card_plot_wannier', 'two occurrences', 2 ) - ! - if ( nwf > 0 ) then - ! - if ( nwf > nwf_max ) & - call errore( 'card_plot_wannier', 'too many wannier functions', 1 ) - ! - call read_line( input_line ) - ! - ib = 0 - ! - do i = 1, nwf_max - ! - i_char = int_to_char( i ) - ! - if ( matches( ' ' // trim( i_char ) // ',', & - ' ' // trim( input_line ) // ',' ) ) then - ! - ib = ib + 1 - ! - if ( ib > nwf ) & - call errore( 'card_plot_wannier', 'too many indices', 1 ) - ! - wannier_index(ib) = i - ! - endif - ! - enddo - ! - endif - ! - twannier = .true. - ! - return - ! - end subroutine card_plot_wannier - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - ! - ! - ! template - ! - ! this is a template card info section - ! - ! syntax: - ! - ! template - ! rvalue ivalue - ! - ! example: - ! - ! ??? - ! - ! where: - ! - ! rvalue (real) this is a real value - ! ivalue (integer) this is an integer value - ! - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_template( input_line ) - ! - implicit none - ! - character(len=256) :: input_line - ! - ! - if ( ttemplate ) then - call errore( ' card_template ', ' two occurrences', 2 ) - endif - ! - ! .... code here - ! - ttemplate = .true. - ! - return - ! - end subroutine - ! - ! - !------------------------------------------------------------------------ - ! begin manual - !---------------------------------------------------------------------- - !wannier_ac - !wannier# 1 10.5 15.7 2 - !atom 1 - !d 1 0.45 - !p 3 0.55 - !wannier# 2 10.5 15.7 1 - !atom 3 - !p 1 0.8 - !spin#2: - !wannier# 1 10.5 15.7 2 - !atom 1 - !d 1 0.45 - !p 3 0.55 - !wannier# 2 10.5 15.7 1 - !atom 3 - !p 1 0.8 - !---------------------------------------------------------------------- - ! end manual - !------------------------------------------------------------------------ - ! - subroutine card_wannier_ac( input_line ) - ! - use wannier_new, only: nwan - - implicit none - ! - character(len=256) :: input_line - integer :: i,j,k, nfield, iwan, ning, iatom,il,im,ispin - logical :: tend - real :: c, b_from, b_to - character(len=10) :: text, lo - - ispin = 1 - ! - do i = 1, nwan - ! - call read_line( input_line, end_of_file = tend ) - ! - if ( tend ) & - call errore( 'read_cards', & - 'end of file reading trial wfc composition', i ) - ! - call field_count( nfield, input_line ) - ! - if ( nfield == 4 ) then - read(input_line,*) text, iwan, b_from, b_to - ning = 1 - elseif ( nfield == 5 ) then - read(input_line,*) text, iwan, b_from, b_to, ning - else - call errore( 'read_cards', & - 'wrong format', nfield ) - endif - if(iwan/=i) call errore( 'read_cards', 'wrong wannier order', iwan) - - ! read atom number - call read_line( input_line, end_of_file = tend ) - read(input_line,*) text, iatom - ! - wan_data(iwan,ispin)%iatom = iatom - wan_data(iwan,ispin)%ning = ning - wan_data(iwan,ispin)%bands_from = b_from - wan_data(iwan,ispin)%bands_to = b_to - ! - do j=1, ning - call read_line( input_line, end_of_file = tend ) - ! - if ( tend ) & - call errore( 'read_cards', & - 'not enough wavefunctions', j ) - if (ning==1) then - read(input_line,*) lo,im - c = 1.d0 - else - read(input_line,*) lo,im,c - endif - - select case(trim(lo)) - case('s') - il = 0 - case('p') - il = 1 - case('d') - il = 2 - case('f') - il = 3 - case default - call errore( 'read_cards', & - 'wrong l-label', 1 ) - end select - - wan_data(iwan,ispin)%ing(j)%l = il - wan_data(iwan,ispin)%ing(j)%m = im - wan_data(iwan,ispin)%ing(j)%c = c - enddo - enddo - - !is there spin 2 information? - call read_line( input_line, end_of_file = tend ) - ! - if ( .not. tend ) then - read(input_line,*) text - if ( trim(text) == 'spin#2:') then ! ok, there is spin 2 data - ispin = 2 - ! - do i = 1, nwan - ! - call read_line( input_line, end_of_file = tend ) - ! - if ( tend ) & - call errore( 'read_cards', & - 'end of file reading trial wfc composition', i ) - ! - call field_count( nfield, input_line ) - ! - if ( nfield == 4 ) then - read(input_line,*) text, iwan, b_from, b_to - ning = 1 - elseif ( nfield == 5 ) then - read(input_line,*) text, iwan, b_from, b_to, ning - else - call errore( 'read_cards', & - 'wrong format', nfield ) - endif - if(iwan/=i) call errore( 'read_cards', 'wrong wannier order', iwan) - - ! read atom number - call read_line( input_line, end_of_file = tend ) - read(input_line,*) text, iatom - ! - wan_data(iwan,ispin)%iatom = iatom - wan_data(iwan,ispin)%ning = ning - wan_data(iwan,ispin)%bands_from = b_from - wan_data(iwan,ispin)%bands_to = b_to - ! - do j=1, ning - call read_line( input_line, end_of_file = tend ) - ! - if ( tend ) & - call errore( 'read_cards', & - 'not enough wavefunctions', j ) - if (ning==1) then - read(input_line,*) lo,im - c = 1.d0 - else - read(input_line,*) lo,im,c - endif - - select case(trim(lo)) - case('s') - il = 0 - case('p') - il = 1 - case('d') - il = 2 - case('f') - il = 3 - case default - call errore( 'read_cards', & - 'wrong l-label', 1 ) - end select - - wan_data(iwan,ispin)%ing(j)%l = il - wan_data(iwan,ispin)%ing(j)%m = im - wan_data(iwan,ispin)%ing(j)%c = c - enddo - enddo - else - ! oups - that is not our data - lets's move one line up in input file - ! not sure that a direct access to the parce_unit is safe enougth - backspace(parse_unit) - endif - else - ! ok, that's the end of file. but i will move one line up - ! for a correct handling of eof in the parent read_cards subroutine - ! otherwise (at least with gfortran on mac) there will be the read error - backspace(parse_unit) - endif - ! - return - ! - end subroutine card_wannier_ac -end module read_cards_module diff --git a/src/read_input.f90 b/src/read_input.f90 deleted file mode 100644 index 0d8461d..0000000 --- a/src/read_input.f90 +++ /dev/null @@ -1,77 +0,0 @@ -! -! copyright (c) 2011 quantum espresso group -! this file is distributed under the terms of the -! gnu general public license. see the file `license' -! in the root directory of the present distribution, -! or http://www.gnu.org/copyleft/gpl.txt . -! -! read input data in pw and cp from text file (xml file to be implemented) -! note aug 2018 (pg): reading of old xml input file using iotk deleted -! -!---------------------------------------------------------------------------- -module read_input - !--------------------------------------------------------------------------- - ! - use kinds, only: dp - ! - implicit none - save - ! - private - public :: read_input_file, has_been_read - ! - logical :: has_been_read = .false. - ! - contains - ! - !------------------------------------------------------------------------- - subroutine read_input_file ( prog, input_file_ ) - !------------------------------------------------------------------------- - ! - use input_parameters, only : reset_input_checks - use read_namelists_module, only : read_namelists - use read_cards_module, only : read_cards - use io_global, only : ionode, ionode_id, qestdin - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - use open_close_input_file, only : open_input_file, close_input_file - ! - implicit none - ! - character(len=*), intent (in) :: prog - character(len=*), intent (in) :: input_file_ - ! - logical :: xmlinput - integer :: ierr - ! - if ( ionode ) ierr = open_input_file( input_file_, xmlinput ) - call mp_bcast( ierr, ionode_id, intra_image_comm ) - if ( ierr > 0 ) call errore('read_input', 'opening input file',ierr) - call mp_bcast( xmlinput, ionode_id, intra_image_comm ) - ! - call reset_input_checks () - ! - if ( xmlinput ) then - ! - call errore('read_input', 'xml input disabled',1) - ! - else - ! - ! ... read namelists - ! - call read_namelists( prog, qestdin ) - ! - ! ... read cards (requires in input only first two letters of prog) - ! - call read_cards ( prog(1:2), qestdin ) - ! - end if - if ( ionode) ierr = close_input_file( ) - ! - has_been_read = .true. - ! - return - ! - end subroutine read_input_file - ! -end module read_input diff --git a/src/read_namelists.f90 b/src/read_namelists.f90 deleted file mode 100644 index 6c63e1c..0000000 --- a/src/read_namelists.f90 +++ /dev/null @@ -1,2055 +0,0 @@ -! -! copyright (c) 2002-2020 quantum espresso group -! this file is distributed under the terms of the -! gnu general public license. see the file `license' -! in the root directory of the present distribution, -! or http://www.gnu.org/copyleft/gpl.txt . -! -!--------------------------------------------- -! tb -! included gate related stuff, search 'tb' -!--------------------------------------------- -! -!---------------------------------------------------------------------------- -module read_namelists_module - !---------------------------------------------------------------------------- - ! - ! ... this module handles the reading of input namelists - ! ... written by carlo cavazzoni, with many additions - ! -------------------------------------------------- - ! - use kinds, only : dp - use input_parameters - ! - implicit none - ! - save - ! - private - ! - real(dp), parameter :: sm_not_set = -20.0_dp - ! - public :: read_namelists, sm_not_set - public :: check_namelist_read ! made public upon request of a.jay - ! fixme: should the following ones be public? - public :: control_defaults, system_defaults, & - electrons_defaults, wannier_ac_defaults, ions_defaults, & - cell_defaults, press_ai_defaults, wannier_defaults, control_bcast,& - system_bcast, electrons_bcast, ions_bcast, cell_bcast, & - press_ai_bcast, wannier_bcast, wannier_ac_bcast, control_checkin, & - system_checkin, electrons_checkin, ions_checkin, cell_checkin, & - wannier_checkin, wannier_ac_checkin, fixval - ! - ! ... end of module-scope declarations - ! - ! ---------------------------------------------- - ! - contains - ! - !=-----------------------------------------------------------------------=! - ! - ! variables initialization for namelist control - ! - !=-----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine control_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: temp_string - ! - ! - if ( prog == 'pw' ) then - title = ' ' - calculation = 'scf' - else - title = 'md simulation' - calculation = 'cp' - end if - - verbosity = 'default' - if( prog == 'pw' ) restart_mode = 'from_scratch' - if( prog == 'cp' ) restart_mode = 'restart' - nstep = 50 - if( prog == 'pw' ) iprint = 100000 - if( prog == 'cp' ) iprint = 10 - if( prog == 'pw' ) isave = 0 - if( prog == 'cp' ) isave = 100 - ! - tstress = .false. - tprnfor = .false. - tabps = .false. - ! - if( prog == 'pw' ) dt = 20.0_dp - if( prog == 'cp' ) dt = 1.0_dp - ! - ndr = 50 - ndw = 50 - ! - ! ... use the path specified as outdir and the filename prefix - ! ... to store output data - ! - call get_environment_variable( 'espresso_tmpdir', outdir ) - if ( trim( outdir ) == ' ' ) outdir = './' - if( prog == 'pw' ) prefix = 'pwscf' - if( prog == 'cp' ) prefix = 'cp' - ! - ! ... directory containing the pseudopotentials - ! - call get_environment_variable( 'espresso_pseudo', pseudo_dir ) - if ( trim( pseudo_dir ) == ' ') then - call get_environment_variable( 'home', pseudo_dir ) - pseudo_dir = trim( pseudo_dir ) // '/espresso/pseudo/' - end if - ! - ! ... max number of md steps added to the xml file. needs to be limited for very long - ! md simulations - call get_environment_variable('max_xml_steps', temp_string) - if ( trim(temp_string) .ne. ' ') read(temp_string, *) max_xml_steps - refg = 0.05_dp - max_seconds = 1.e+7_dp - ekin_conv_thr = 1.e-6_dp - etot_conv_thr = 1.e-4_dp - forc_conv_thr = 1.e-3_dp - disk_io = 'default' - dipfield = .false. - gate = .false. !tb - lberry = .false. - gdir = 0 - nppstr = 0 - wf_collect = .true. - lelfield = .false. - lorbm = .false. - nberrycyc = 1 - lecrpa = .false. - tqmmm = .false. - ! - saverho = .true. - memory = 'default' - ! - lfcpopt = .false. - lfcpdyn = .false. - ! - call get_environment_variable( 'qexml', input_xml_schema_file ) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist system - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine system_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! - ibrav = -1 - celldm = (/ 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp /) - a = 0.0_dp - b = 0.0_dp - c = 0.0_dp - cosab = 0.0_dp - cosac = 0.0_dp - cosbc = 0.0_dp - nat = 0 - ntyp = 0 - nbnd = 0 - tot_charge = 0.0_dp - tot_magnetization = -1 - ecutwfc = 0.0_dp - ecutrho = 0.0_dp - nr1 = 0 - nr2 = 0 - nr3 = 0 - nr1s = 0 - nr2s = 0 - nr3s = 0 - nr1b = 0 - nr2b = 0 - nr3b = 0 - occupations = 'fixed' - smearing = 'gaussian' - degauss = 0.0_dp - nspin = 1 - nosym = .false. - nosym_evc = .false. - force_symmorphic = .false. - use_all_frac = .false. - noinv = .false. - ecfixed = 0.0_dp - qcutz = 0.0_dp - q2sigma = 0.01_dp - input_dft = 'none' - ecutfock = -1.0_dp - starting_charge = 0.0_dp -! -! ... set starting_magnetization to an invalid value: -! ... in pw starting_magnetization must be set for at least one atomic type -! ... (unless the magnetization is set in other ways) -! ... in cp starting_magnetization must remain unset -! - starting_magnetization = sm_not_set - - if ( prog == 'pw' ) then - starting_ns_eigenvalue = -1.0_dp - u_projection_type = 'atomic' - end if - ! - ! .. dft + u and its extensions - ! - lda_plus_u = .false. - lda_plus_u_kind = 0 - hubbard_u = 0.0_dp - hubbard_u_back = 0.0_dp - hubbard_v = 0.0_dp - hubbard_j0 = 0.0_dp - hubbard_j = 0.0_dp - hubbard_alpha = 0.0_dp - hubbard_alpha_back = 0.0_dp - hubbard_beta = 0.0_dp - hubbard_parameters = 'input' - reserv = .false. - reserv_back = .false. - backall = .false. - lback = -1 - l1back = -1 - hub_pot_fix = .false. - step_pen=.false. - a_pen=0.0_dp - sigma_pen=0.01_dp - alpha_pen=0.0_dp - ! - ! ... exx - ! - ace=.true. - n_proj = 0 - localization_thr = 0.0_dp - scdm=.false. - scdmden=1.0d0 - scdmgrd=1.0d0 - nscdm=1 - ! - ! ... electric fields - ! - edir = 1 - emaxpos = 0.5_dp - eopreg = 0.1_dp - eamp = 0.0_dp - ! tb gate related variables - zgate = 0.5 - relaxz = .false. - block = .false. - block_1 = 0.45 - block_2 = 0.55 - block_height = 0.0 - ! - ! ... postprocessing of dos & phonons & el-ph - ! - la2f = .false. - ! - ! ... non collinear program variables - ! - lspinorb = .false. - lforcet = .false. - starting_spin_angle=.false. - noncolin = .false. - lambda = 1.0_dp - constrained_magnetization= 'none' - fixed_magnetization = 0.0_dp - b_field = 0.0_dp - angle1 = 0.0_dp - angle2 = 0.0_dp - report =-1 - ! - no_t_rev = .false. - ! - assume_isolated = 'none' - ! - one_atom_occupations=.false. - ! - spline_ps = .false. - ! - real_space = .false. - ! - ! ... dft-d, tkatchenko-scheffler, xdm - ! - vdw_corr = 'none' - london = .false. - london_s6 = 0.75_dp - london_rcut = 200.00_dp - london_c6 = -1.0_dp - london_rvdw = -1.0_dp - ts_vdw = .false. - ts_vdw_isolated = .false. - ts_vdw_econv_thr = 1.e-6_dp - xdm = .false. - xdm_a1 = 0.0_dp - xdm_a2 = 0.0_dp - dftd3_version = 3 - dftd3_threebody = .true. - ! - ! ... esm - ! - esm_bc='pbc' - esm_efield=0.0_dp - esm_w=0.0_dp - esm_a=0.0_dp - esm_zb=-2.0_dp - esm_nfit=4 - esm_debug=.false. - esm_debug_gpmax=0 - ! - ! ... fcp - ! - fcp_mu = 0.0_dp - fcp_mass = 10000.0_dp - fcp_tempw = 0.0_dp - fcp_relax = 'lm' - fcp_relax_step = 0.5_dp - fcp_relax_crit = 0.001_dp - fcp_mdiis_size = 4 - fcp_mdiis_step = 0.2_dp - ! - ! ... wyckoff - ! - space_group=0 - uniqueb = .false. - origin_choice = 1 - rhombohedral = .true. - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist electrons - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine electrons_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! - emass = 400.0_dp - emass_cutoff = 2.5_dp - orthogonalization = 'ortho' - ortho_eps = 1.e-9_dp - ortho_max = 300 - electron_maxstep = 100 - scf_must_converge = .true. - ! - ! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'diis' | 'cp-bo' ) - ! - electron_dynamics = 'none' - electron_damping = 0.1_dp - ! - ! ... ( 'zero' | 'default' ) - ! - electron_velocities = 'default' - ! - ! ... ( 'nose' | 'not_controlled' | 'rescaling') - ! - electron_temperature = 'not_controlled' - ekincw = 0.001_dp - fnosee = 1.0_dp - ampre = 0.0_dp - grease = 1.0_dp - conv_thr = 1.e-6_dp - diis_size = 4 - diis_nreset = 3 - diis_hcut = 1.0_dp - diis_wthr = 0.0_dp - diis_delt = 0.0_dp - diis_maxstep = 100 - diis_rot = .false. - diis_fthr = 0.0_dp - diis_temp = 0.0_dp - diis_achmix = 0.0_dp - diis_g0chmix = 0.0_dp - diis_g1chmix = 0.0_dp - diis_nchmix = 3 - diis_nrot = 3 - diis_rothr = 0.0_dp - diis_ethr = 0.0_dp - diis_chguess = .false. - mixing_mode = 'plain' - mixing_fixed_ns = 0 - mixing_beta = 0.7_dp - mixing_ndim = 8 - diagonalization = 'david' - diago_thr_init = 0.0_dp - diago_cg_maxiter = 20 - diago_ppcg_maxiter = 20 - diago_david_ndim = 2 - diago_full_acc = .false. - ! - sic = 'none' - sic_epsilon = 0.0_dp - sic_alpha = 0.0_dp - force_pairing = .false. - ! - fermi_energy = 0.0_dp - n_inner = 2 - niter_cold_restart=1 - lambda_cold=0.03_dp - rotation_dynamics = "line-minimization" - occupation_dynamics = "line-minimization" - rotmass = 0.0_dp - occmass = 0.0_dp - rotation_damping = 0.0_dp - occupation_damping = 0.0_dp - ! - tcg = .false. - maxiter = 100 - passop = 0.3_dp - niter_cg_restart = 20 - etresh = 1.e-6_dp - ! - epol = 3 - efield = 0.0_dp - epol2 = 3 - efield2 = 0.0_dp - efield_cart(1)=0.d0 - efield_cart(2)=0.d0 - efield_cart(3)=0.d0 - efield_phase='none' - ! - occupation_constraints = .false. - ! - adaptive_thr = .false. - conv_thr_init = 0.1e-2_dp - conv_thr_multi = 0.1_dp - ! - ! ... cp-bo ... - tcpbo = .false. - emass_emin = 200.0_dp - emass_cutoff_emin = 6.0_dp - electron_damping_emin = 0.35_dp - dt_emin = 4.0_dp - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist wannier_ac - ! - !---------------------------------------------------------------------- - subroutine wannier_ac_defaults( prog ) - !---------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! - plot_wannier = .false. - use_energy_int = .false. - print_wannier_coeff = .false. - nwan = 0 - constrain_pot = 0.d0 - plot_wan_num = 0 - plot_wan_spin = 1 - ! - return - ! - end subroutine - - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist ions - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine ions_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! ... ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' | 'bfgs' | 'beeman' ) - ! - ion_dynamics = 'none' - ion_radius = 0.5_dp - ion_damping = 0.1_dp - ! - ! ... ( 'default' | 'from_input' ) - ! - ion_positions = 'default' - ! - ! ... ( 'zero' | 'default' | 'from_input' ) - ! - ion_velocities = 'default' - ! - ! ... ( 'nose' | 'not_controlled' | 'rescaling' | 'berendsen' | - ! 'andersen' | 'initial' ) - ! - ion_temperature = 'not_controlled' - ! - tempw = 300.0_dp - fnosep = -1.0_dp - fnosep(1) = 1.0_dp - nhpcl = 0 - nhptyp = 0 - ndega = 0 - tranp = .false. - amprp = 0.0_dp - greasp = 1.0_dp - tolp = 100.0_dp - ion_nstepe = 1 - ion_maxstep = 100 - delta_t = 1.0_dp - nraise = 1 - ! - refold_pos = .false. - remove_rigid_rot = .false. - ! - upscale = 100.0_dp - pot_extrapolation = 'atomic' - wfc_extrapolation = 'none' - ! - ! ... bfgs defaults - ! - bfgs_ndim = 1 - trust_radius_max = 0.8_dp ! bohr - trust_radius_min = 1.e-4_dp ! bohr - trust_radius_ini = 0.5_dp ! bohr - w_1 = 0.01_dp - w_2 = 0.50_dp - ! - l_mplathe=.false. - n_muller=0 - np_muller=1 - l_exit_muller=.false. - - - return - ! - end subroutine - ! - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist cell - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine cell_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! - cell_parameters = 'default' - ! - ! ... ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' | 'bfgs' ) - ! - cell_dynamics = 'none' - ! - ! ... ( 'zero' | 'default' ) - ! - cell_velocities = 'default' - press = 0.0_dp - wmass = 0.0_dp - ! - ! ... ( 'nose' | 'not_controlled' | 'rescaling' ) - ! - cell_temperature = 'not_controlled' - temph = 0.0_dp - fnoseh = 1.0_dp - greash = 1.0_dp - ! - ! ... ('all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz' ) - ! - cell_dofree = 'all' - cell_factor = 0.0_dp - cell_nstepe = 1 - cell_damping = 0.1_dp - press_conv_thr = 0.5_dp - treinit_gvecs = .false. - ! - return - ! - end subroutine - ! - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist press_ai - ! - !=----------------------------------------------------------------------=! - ! - !---------------------------------------------------------------------- - subroutine press_ai_defaults( prog ) - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - abivol = .false. - abisur = .false. - pvar = .false. - fill_vac = .false. - cntr = .false. - scale_at = .false. - t_gauss = .false. - jellium = .false. - - p_ext = 0.0_dp - p_in = 0.0_dp - p_fin = 0.0_dp - surf_t = 0.0_dp - rho_thr = 0.0_dp - dthr = 0.0_dp - step_rad = 0.0_dp - delta_eps = 0.0_dp - delta_sigma = 0.0_dp - r_j = 0.0_dp - h_j = 0.0_dp - - n_cntr = 0 - axis = 3 - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! variables initialization for namelist wannier - ! - !----------------------------------------------------------------------- - subroutine wannier_defaults( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - ! - ! - wf_efield = .false. - wf_switch = .false. - ! - sw_len = 1 - ! - efx0 = 0.0_dp - efy0 = 0.0_dp - efz0 = 0.0_dp - efx1 = 0.0_dp - efy1 = 0.0_dp - efz1 = 0.0_dp - ! - wfsd = 1 - ! - wfdt = 5.0_dp - maxwfdt = 0.30_dp - wf_q = 1500.0_dp - wf_friction = 0.3_dp -!======================================================================= -!exx_wf related - exx_neigh = 60 - vnbsp = 0 - exx_poisson_eps = 1.e-6_dp - exx_dis_cutoff = 8.0_dp - exx_ps_rcut_self = 6.0_dp - exx_ps_rcut_pair = 5.0_dp - exx_me_rcut_self = 10.0_dp - exx_me_rcut_pair = 7.0_dp - exx_use_cube_domain = .false. -!======================================================================= - ! - nit = 10 - nsd = 10 - nsteps = 20 - ! - tolw = 1.e-8_dp - ! - adapt = .true. - ! - calwf = 3 - nwf = 0 - wffort = 40 - ! - writev = .false. - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist control - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine control_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only : ionode_id - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( title, ionode_id, intra_image_comm ) - call mp_bcast( calculation, ionode_id, intra_image_comm ) - call mp_bcast( verbosity, ionode_id, intra_image_comm ) - call mp_bcast( restart_mode, ionode_id, intra_image_comm ) - call mp_bcast( nstep, ionode_id, intra_image_comm ) - call mp_bcast( iprint, ionode_id, intra_image_comm ) - call mp_bcast( isave, ionode_id, intra_image_comm ) - call mp_bcast( tstress, ionode_id, intra_image_comm ) - call mp_bcast( tprnfor, ionode_id, intra_image_comm ) - call mp_bcast( tabps, ionode_id, intra_image_comm ) - call mp_bcast( dt, ionode_id, intra_image_comm ) - call mp_bcast( ndr, ionode_id, intra_image_comm ) - call mp_bcast( ndw, ionode_id, intra_image_comm ) - call mp_bcast( outdir, ionode_id, intra_image_comm ) - call mp_bcast( wfcdir, ionode_id, intra_image_comm ) - call mp_bcast( prefix, ionode_id, intra_image_comm ) - call mp_bcast( max_seconds, ionode_id, intra_image_comm ) - call mp_bcast( ekin_conv_thr, ionode_id, intra_image_comm ) - call mp_bcast( etot_conv_thr, ionode_id, intra_image_comm ) - call mp_bcast( forc_conv_thr, ionode_id, intra_image_comm ) - call mp_bcast( pseudo_dir, ionode_id, intra_image_comm ) - call mp_bcast( refg, ionode_id, intra_image_comm ) - call mp_bcast( disk_io, ionode_id, intra_image_comm ) - call mp_bcast( tefield, ionode_id, intra_image_comm ) - call mp_bcast( tefield2, ionode_id, intra_image_comm ) - call mp_bcast( dipfield, ionode_id, intra_image_comm ) - call mp_bcast( lberry, ionode_id, intra_image_comm ) - call mp_bcast( gdir, ionode_id, intra_image_comm ) - call mp_bcast( nppstr, ionode_id, intra_image_comm ) - call mp_bcast( point_label_type, ionode_id, intra_image_comm ) - call mp_bcast( wf_collect, ionode_id, intra_image_comm ) - call mp_bcast( lelfield, ionode_id, intra_image_comm ) - call mp_bcast( lorbm, ionode_id, intra_image_comm ) - call mp_bcast( nberrycyc, ionode_id, intra_image_comm ) - call mp_bcast( saverho, ionode_id, intra_image_comm ) - call mp_bcast( lecrpa, ionode_id, intra_image_comm ) - call mp_bcast( tqmmm, ionode_id, intra_image_comm ) - call mp_bcast( vdw_table_name,ionode_id, intra_image_comm ) - call mp_bcast( memory, ionode_id, intra_image_comm ) - call mp_bcast( lfcpopt, ionode_id, intra_image_comm ) - call mp_bcast( lfcpdyn, ionode_id, intra_image_comm ) - call mp_bcast( input_xml_schema_file, ionode_id, intra_image_comm ) - call mp_bcast( gate, ionode_id, intra_image_comm ) !tb - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist system - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine system_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only : ionode_id - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( ibrav, ionode_id, intra_image_comm ) - call mp_bcast( celldm, ionode_id, intra_image_comm ) - call mp_bcast( a, ionode_id, intra_image_comm ) - call mp_bcast( b, ionode_id, intra_image_comm ) - call mp_bcast( c, ionode_id, intra_image_comm ) - call mp_bcast( cosab, ionode_id, intra_image_comm ) - call mp_bcast( cosac, ionode_id, intra_image_comm ) - call mp_bcast( cosbc, ionode_id, intra_image_comm ) - call mp_bcast( nat, ionode_id, intra_image_comm ) - call mp_bcast( ntyp, ionode_id, intra_image_comm ) - call mp_bcast( nbnd, ionode_id, intra_image_comm ) - call mp_bcast( tot_charge, ionode_id, intra_image_comm ) - call mp_bcast( tot_magnetization, ionode_id, intra_image_comm ) - call mp_bcast( ecutwfc, ionode_id, intra_image_comm ) - call mp_bcast( ecutrho, ionode_id, intra_image_comm ) - call mp_bcast( nr1, ionode_id, intra_image_comm ) - call mp_bcast( nr2, ionode_id, intra_image_comm ) - call mp_bcast( nr3, ionode_id, intra_image_comm ) - call mp_bcast( nr1s, ionode_id, intra_image_comm ) - call mp_bcast( nr2s, ionode_id, intra_image_comm ) - call mp_bcast( nr3s, ionode_id, intra_image_comm ) - call mp_bcast( nr1b, ionode_id, intra_image_comm ) - call mp_bcast( nr2b, ionode_id, intra_image_comm ) - call mp_bcast( nr3b, ionode_id, intra_image_comm ) - call mp_bcast( occupations, ionode_id, intra_image_comm ) - call mp_bcast( smearing, ionode_id, intra_image_comm ) - call mp_bcast( degauss, ionode_id, intra_image_comm ) - call mp_bcast( nspin, ionode_id, intra_image_comm ) - call mp_bcast( nosym, ionode_id, intra_image_comm ) - call mp_bcast( nosym_evc, ionode_id, intra_image_comm ) - call mp_bcast( noinv, ionode_id, intra_image_comm ) - call mp_bcast( force_symmorphic, ionode_id, intra_image_comm ) - call mp_bcast( use_all_frac, ionode_id, intra_image_comm ) - call mp_bcast( ecfixed, ionode_id, intra_image_comm ) - call mp_bcast( qcutz, ionode_id, intra_image_comm ) - call mp_bcast( q2sigma, ionode_id, intra_image_comm ) - call mp_bcast( input_dft, ionode_id, intra_image_comm ) - - ! ... exx - - call mp_bcast( ace, ionode_id, intra_image_comm ) - call mp_bcast( localization_thr, ionode_id, intra_image_comm ) - call mp_bcast( scdm, ionode_id, intra_image_comm ) - call mp_bcast( scdmden, ionode_id, intra_image_comm ) - call mp_bcast( scdmgrd, ionode_id, intra_image_comm ) - call mp_bcast( nscdm, ionode_id, intra_image_comm ) - call mp_bcast( n_proj, ionode_id, intra_image_comm ) - call mp_bcast( nqx1, ionode_id, intra_image_comm ) - call mp_bcast( nqx2, ionode_id, intra_image_comm ) - call mp_bcast( nqx3, ionode_id, intra_image_comm ) - call mp_bcast( exx_fraction, ionode_id, intra_image_comm ) - call mp_bcast( screening_parameter, ionode_id, intra_image_comm ) - call mp_bcast( gau_parameter, ionode_id, intra_image_comm ) - call mp_bcast( exxdiv_treatment, ionode_id, intra_image_comm ) - call mp_bcast( x_gamma_extrapolation, ionode_id, intra_image_comm ) - call mp_bcast( yukawa, ionode_id, intra_image_comm ) - call mp_bcast( ecutvcut, ionode_id, intra_image_comm ) - call mp_bcast( ecutfock, ionode_id, intra_image_comm ) - ! - call mp_bcast( starting_charge, ionode_id, intra_image_comm ) - call mp_bcast( starting_magnetization, ionode_id, intra_image_comm ) - call mp_bcast( starting_ns_eigenvalue, ionode_id, intra_image_comm ) - call mp_bcast( u_projection_type, ionode_id, intra_image_comm ) - call mp_bcast( lda_plus_u, ionode_id, intra_image_comm ) - call mp_bcast( lda_plus_u_kind, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_u, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_u_back, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_j0, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_j, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_v, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_alpha, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_alpha_back, ionode_id, intra_image_comm ) - call mp_bcast( hubbard_beta, ionode_id, intra_image_comm ) - call mp_bcast( hub_pot_fix, ionode_id,intra_image_comm ) - call mp_bcast( hubbard_parameters, ionode_id,intra_image_comm ) - call mp_bcast( reserv, ionode_id,intra_image_comm ) - call mp_bcast( reserv_back, ionode_id,intra_image_comm ) - call mp_bcast( backall, ionode_id,intra_image_comm ) - call mp_bcast( lback, ionode_id,intra_image_comm ) - call mp_bcast( l1back, ionode_id,intra_image_comm ) - call mp_bcast( step_pen, ionode_id, intra_image_comm ) - call mp_bcast( a_pen, ionode_id, intra_image_comm ) - call mp_bcast( sigma_pen, ionode_id, intra_image_comm ) - call mp_bcast( alpha_pen, ionode_id, intra_image_comm ) - call mp_bcast( edir, ionode_id, intra_image_comm ) - call mp_bcast( emaxpos, ionode_id, intra_image_comm ) - call mp_bcast( eopreg, ionode_id, intra_image_comm ) - call mp_bcast( eamp, ionode_id, intra_image_comm ) - call mp_bcast( la2f, ionode_id, intra_image_comm ) - ! - ! ... non collinear broadcast - ! - call mp_bcast( lspinorb, ionode_id, intra_image_comm ) - call mp_bcast( lforcet, ionode_id, intra_image_comm ) - call mp_bcast( starting_spin_angle, ionode_id, intra_image_comm ) - call mp_bcast( noncolin, ionode_id, intra_image_comm ) - call mp_bcast( angle1, ionode_id, intra_image_comm ) - call mp_bcast( angle2, ionode_id, intra_image_comm ) - call mp_bcast( report, ionode_id, intra_image_comm ) - call mp_bcast( constrained_magnetization, ionode_id, intra_image_comm ) - call mp_bcast( b_field, ionode_id, intra_image_comm ) - call mp_bcast( fixed_magnetization, ionode_id, intra_image_comm ) - call mp_bcast( lambda, ionode_id, intra_image_comm ) - ! - call mp_bcast( assume_isolated, ionode_id, intra_image_comm ) - call mp_bcast( one_atom_occupations, ionode_id, intra_image_comm ) - call mp_bcast( spline_ps, ionode_id, intra_image_comm ) - ! - call mp_bcast( vdw_corr, ionode_id, intra_image_comm ) - call mp_bcast( ts_vdw, ionode_id, intra_image_comm ) - call mp_bcast( ts_vdw_isolated, ionode_id, intra_image_comm ) - call mp_bcast( ts_vdw_econv_thr, ionode_id, intra_image_comm ) - call mp_bcast( london, ionode_id, intra_image_comm ) - call mp_bcast( london_s6, ionode_id, intra_image_comm ) - call mp_bcast( london_rcut, ionode_id, intra_image_comm ) - call mp_bcast( london_c6, ionode_id, intra_image_comm ) - call mp_bcast( london_rvdw, ionode_id, intra_image_comm ) - call mp_bcast( xdm, ionode_id, intra_image_comm ) - call mp_bcast( xdm_a1, ionode_id, intra_image_comm ) - call mp_bcast( xdm_a2, ionode_id, intra_image_comm ) - ! - call mp_bcast( no_t_rev, ionode_id, intra_image_comm ) - ! - ! ... esm method broadcast - ! - call mp_bcast( esm_bc, ionode_id, intra_image_comm ) - call mp_bcast( esm_efield, ionode_id, intra_image_comm ) - call mp_bcast( esm_w, ionode_id, intra_image_comm ) - call mp_bcast( esm_a, ionode_id, intra_image_comm ) - call mp_bcast( esm_zb, ionode_id, intra_image_comm ) - call mp_bcast( esm_nfit, ionode_id, intra_image_comm ) - call mp_bcast( esm_debug, ionode_id, intra_image_comm ) - call mp_bcast( esm_debug_gpmax, ionode_id, intra_image_comm ) - ! - ! ... fcp - ! - call mp_bcast( fcp_mu, ionode_id, intra_image_comm ) - call mp_bcast( fcp_mass, ionode_id, intra_image_comm ) - call mp_bcast( fcp_tempw, ionode_id, intra_image_comm ) - call mp_bcast( fcp_relax, ionode_id, intra_image_comm ) - call mp_bcast( fcp_relax_step, ionode_id, intra_image_comm ) - call mp_bcast( fcp_relax_crit, ionode_id, intra_image_comm ) - call mp_bcast( fcp_mdiis_size, ionode_id, intra_image_comm ) - call mp_bcast( fcp_mdiis_step, ionode_id, intra_image_comm ) - ! - ! - ! ... space group information - ! - call mp_bcast( space_group, ionode_id, intra_image_comm ) - call mp_bcast( uniqueb, ionode_id, intra_image_comm ) - call mp_bcast( origin_choice, ionode_id, intra_image_comm ) - call mp_bcast( rhombohedral, ionode_id, intra_image_comm ) - ! - ! tb - gate broadcast - ! - call mp_bcast( zgate, ionode_id, intra_image_comm ) - call mp_bcast( relaxz, ionode_id, intra_image_comm ) - call mp_bcast( block, ionode_id, intra_image_comm ) - call mp_bcast( block_1, ionode_id, intra_image_comm ) - call mp_bcast( block_2, ionode_id, intra_image_comm ) - call mp_bcast( block_height, ionode_id, intra_image_comm ) - - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist electrons - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine electrons_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only : ionode_id - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( emass, ionode_id, intra_image_comm ) - call mp_bcast( emass_cutoff, ionode_id, intra_image_comm ) - call mp_bcast( orthogonalization, ionode_id, intra_image_comm ) - call mp_bcast( electron_maxstep, ionode_id, intra_image_comm ) - call mp_bcast( scf_must_converge, ionode_id, intra_image_comm ) - call mp_bcast( ortho_eps, ionode_id, intra_image_comm ) - call mp_bcast( ortho_max, ionode_id, intra_image_comm ) - call mp_bcast( electron_dynamics, ionode_id, intra_image_comm ) - call mp_bcast( electron_damping, ionode_id, intra_image_comm ) - call mp_bcast( electron_velocities, ionode_id, intra_image_comm ) - call mp_bcast( electron_temperature, ionode_id, intra_image_comm ) - call mp_bcast( conv_thr, ionode_id, intra_image_comm ) - call mp_bcast( ekincw, ionode_id, intra_image_comm ) - call mp_bcast( fnosee, ionode_id, intra_image_comm ) - call mp_bcast( startingwfc, ionode_id, intra_image_comm ) - call mp_bcast( ampre, ionode_id, intra_image_comm ) - call mp_bcast( grease, ionode_id, intra_image_comm ) - call mp_bcast( startingpot, ionode_id, intra_image_comm ) - call mp_bcast( diis_size, ionode_id, intra_image_comm ) - call mp_bcast( diis_nreset, ionode_id, intra_image_comm ) - call mp_bcast( diis_hcut, ionode_id, intra_image_comm ) - call mp_bcast( diis_wthr, ionode_id, intra_image_comm ) - call mp_bcast( diis_delt, ionode_id, intra_image_comm ) - call mp_bcast( diis_maxstep, ionode_id, intra_image_comm ) - call mp_bcast( diis_rot, ionode_id, intra_image_comm ) - call mp_bcast( diis_fthr, ionode_id, intra_image_comm ) - call mp_bcast( diis_temp, ionode_id, intra_image_comm ) - call mp_bcast( diis_achmix, ionode_id, intra_image_comm ) - call mp_bcast( diis_g0chmix, ionode_id, intra_image_comm ) - call mp_bcast( diis_g1chmix, ionode_id, intra_image_comm ) - call mp_bcast( diis_nchmix, ionode_id, intra_image_comm ) - call mp_bcast( diis_nrot, ionode_id, intra_image_comm ) - call mp_bcast( diis_rothr, ionode_id, intra_image_comm ) - call mp_bcast( diis_ethr, ionode_id, intra_image_comm ) - call mp_bcast( diis_chguess, ionode_id, intra_image_comm ) - call mp_bcast( mixing_fixed_ns, ionode_id, intra_image_comm ) - call mp_bcast( mixing_mode, ionode_id, intra_image_comm ) - call mp_bcast( mixing_beta, ionode_id, intra_image_comm ) - call mp_bcast( mixing_ndim, ionode_id, intra_image_comm ) - call mp_bcast( tqr, ionode_id, intra_image_comm ) - call mp_bcast( tq_smoothing, ionode_id, intra_image_comm ) - call mp_bcast( tbeta_smoothing, ionode_id, intra_image_comm ) - call mp_bcast( diagonalization, ionode_id, intra_image_comm ) - call mp_bcast( diago_thr_init, ionode_id, intra_image_comm ) - call mp_bcast( diago_cg_maxiter, ionode_id, intra_image_comm ) - call mp_bcast( diago_ppcg_maxiter, ionode_id, intra_image_comm ) - call mp_bcast( diago_david_ndim, ionode_id, intra_image_comm ) - call mp_bcast( diago_full_acc, ionode_id, intra_image_comm ) - call mp_bcast( sic, ionode_id, intra_image_comm ) - call mp_bcast( sic_epsilon , ionode_id, intra_image_comm ) - call mp_bcast( sic_alpha , ionode_id, intra_image_comm ) - call mp_bcast( force_pairing , ionode_id, intra_image_comm ) - ! - ! ... ensemble-dft - ! - call mp_bcast( fermi_energy, ionode_id, intra_image_comm ) - call mp_bcast( n_inner, ionode_id, intra_image_comm ) - call mp_bcast( niter_cold_restart, ionode_id, intra_image_comm ) - call mp_bcast( lambda_cold, ionode_id, intra_image_comm ) - call mp_bcast( rotation_dynamics, ionode_id, intra_image_comm ) - call mp_bcast( occupation_dynamics,ionode_id, intra_image_comm ) - call mp_bcast( rotmass, ionode_id, intra_image_comm ) - call mp_bcast( occmass, ionode_id, intra_image_comm ) - call mp_bcast( rotation_damping, ionode_id, intra_image_comm ) - call mp_bcast( occupation_damping, ionode_id, intra_image_comm ) - ! - ! ... conjugate gradient - ! - call mp_bcast( tcg, ionode_id, intra_image_comm ) - call mp_bcast( maxiter, ionode_id, intra_image_comm ) - call mp_bcast( etresh, ionode_id, intra_image_comm ) - call mp_bcast( passop, ionode_id, intra_image_comm ) - call mp_bcast( niter_cg_restart, ionode_id, intra_image_comm ) - ! - ! ... electric field - ! - call mp_bcast( epol, ionode_id, intra_image_comm ) - call mp_bcast( efield, ionode_id, intra_image_comm ) - ! - call mp_bcast( epol2, ionode_id, intra_image_comm ) - call mp_bcast( efield2, ionode_id, intra_image_comm ) - call mp_bcast( efield_cart, ionode_id, intra_image_comm ) - call mp_bcast( efield_phase, ionode_id, intra_image_comm ) - ! - ! ... occupation constraints ... - ! - call mp_bcast( occupation_constraints, ionode_id, intra_image_comm ) - ! - ! ... real space ... - call mp_bcast( real_space, ionode_id, intra_image_comm ) - call mp_bcast( adaptive_thr, ionode_id, intra_image_comm ) - call mp_bcast( conv_thr_init, ionode_id, intra_image_comm ) - call mp_bcast( conv_thr_multi, ionode_id, intra_image_comm ) - ! - ! ... cp-bo ... - call mp_bcast( tcpbo, ionode_id, intra_image_comm ) - call mp_bcast( emass_emin, ionode_id, intra_image_comm ) - call mp_bcast( emass_cutoff_emin, ionode_id, intra_image_comm ) - call mp_bcast( electron_damping_emin, ionode_id, intra_image_comm ) - call mp_bcast( dt_emin, ionode_id, intra_image_comm ) - ! - return - ! - end subroutine - ! - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist ions - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine ions_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only: ionode_id - use mp, only: mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( ion_dynamics, ionode_id, intra_image_comm ) - call mp_bcast( ion_radius, ionode_id, intra_image_comm ) - call mp_bcast( ion_damping, ionode_id, intra_image_comm ) - call mp_bcast( ion_positions, ionode_id, intra_image_comm ) - call mp_bcast( ion_velocities, ionode_id, intra_image_comm ) - call mp_bcast( ion_temperature, ionode_id, intra_image_comm ) - call mp_bcast( tempw, ionode_id, intra_image_comm ) - call mp_bcast( fnosep, ionode_id, intra_image_comm ) - call mp_bcast( nhgrp, ionode_id, intra_image_comm ) - call mp_bcast( fnhscl, ionode_id, intra_image_comm ) - call mp_bcast( nhpcl, ionode_id, intra_image_comm ) - call mp_bcast( nhptyp, ionode_id, intra_image_comm ) - call mp_bcast( ndega, ionode_id, intra_image_comm ) - call mp_bcast( tranp, ionode_id, intra_image_comm ) - call mp_bcast( amprp, ionode_id, intra_image_comm ) - call mp_bcast( greasp, ionode_id, intra_image_comm ) - call mp_bcast( tolp, ionode_id, intra_image_comm ) - call mp_bcast( ion_nstepe, ionode_id, intra_image_comm ) - call mp_bcast( ion_maxstep, ionode_id, intra_image_comm ) - call mp_bcast( delta_t, ionode_id, intra_image_comm ) - call mp_bcast( nraise, ionode_id, intra_image_comm ) - call mp_bcast( refold_pos, ionode_id, intra_image_comm ) - call mp_bcast( remove_rigid_rot, ionode_id, intra_image_comm ) - call mp_bcast( upscale, ionode_id, intra_image_comm ) - call mp_bcast( pot_extrapolation, ionode_id, intra_image_comm ) - call mp_bcast( wfc_extrapolation, ionode_id, intra_image_comm ) - ! - ! ... bfgs - ! - call mp_bcast( bfgs_ndim, ionode_id, intra_image_comm ) - call mp_bcast( trust_radius_max, ionode_id, intra_image_comm ) - call mp_bcast( trust_radius_min, ionode_id, intra_image_comm ) - call mp_bcast( trust_radius_ini, ionode_id, intra_image_comm ) - call mp_bcast( w_1, ionode_id, intra_image_comm ) - call mp_bcast( w_2, ionode_id, intra_image_comm ) - ! - call mp_bcast(l_mplathe, ionode_id, intra_image_comm ) - call mp_bcast(n_muller, ionode_id, intra_image_comm ) - call mp_bcast(np_muller, ionode_id, intra_image_comm ) - call mp_bcast(l_exit_muller, ionode_id, intra_image_comm ) - - - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist cell - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine cell_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only: ionode_id - use mp, only: mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( cell_parameters, ionode_id, intra_image_comm ) - call mp_bcast( cell_dynamics, ionode_id, intra_image_comm ) - call mp_bcast( cell_velocities, ionode_id, intra_image_comm ) - call mp_bcast( cell_dofree, ionode_id, intra_image_comm ) - call mp_bcast( press, ionode_id, intra_image_comm ) - call mp_bcast( wmass, ionode_id, intra_image_comm ) - call mp_bcast( cell_temperature, ionode_id, intra_image_comm ) - call mp_bcast( temph, ionode_id, intra_image_comm ) - call mp_bcast( fnoseh, ionode_id, intra_image_comm ) - call mp_bcast( greash, ionode_id, intra_image_comm ) - call mp_bcast( cell_factor, ionode_id, intra_image_comm ) - call mp_bcast( cell_nstepe, ionode_id, intra_image_comm ) - call mp_bcast( cell_damping, ionode_id, intra_image_comm ) - call mp_bcast( press_conv_thr, ionode_id, intra_image_comm ) - call mp_bcast( treinit_gvecs, ionode_id, intra_image_comm ) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist press_ai - ! - !=----------------------------------------------------------------------=! - ! - !---------------------------------------------------------------------- - subroutine press_ai_bcast() - !---------------------------------------------------------------------- - ! - use io_global, only: ionode_id - use mp, only: mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - ! - call mp_bcast( abivol, ionode_id, intra_image_comm ) - call mp_bcast( abisur, ionode_id, intra_image_comm ) - call mp_bcast( t_gauss, ionode_id, intra_image_comm ) - call mp_bcast( cntr, ionode_id, intra_image_comm ) - call mp_bcast( p_ext, ionode_id, intra_image_comm ) - call mp_bcast( surf_t, ionode_id, intra_image_comm ) - call mp_bcast( pvar, ionode_id, intra_image_comm ) - call mp_bcast( p_in, ionode_id, intra_image_comm ) - call mp_bcast( p_fin, ionode_id, intra_image_comm ) - call mp_bcast( delta_eps, ionode_id, intra_image_comm ) - call mp_bcast( delta_sigma, ionode_id, intra_image_comm ) - call mp_bcast( fill_vac, ionode_id, intra_image_comm ) - call mp_bcast( scale_at, ionode_id, intra_image_comm ) - call mp_bcast( n_cntr, ionode_id, intra_image_comm ) - call mp_bcast( axis, ionode_id, intra_image_comm ) - call mp_bcast( rho_thr, ionode_id, intra_image_comm ) - call mp_bcast( dthr, ionode_id, intra_image_comm ) - call mp_bcast( step_rad, ionode_id, intra_image_comm ) - call mp_bcast( jellium, ionode_id, intra_image_comm ) - call mp_bcast( r_j, ionode_id, intra_image_comm ) - call mp_bcast( h_j, ionode_id, intra_image_comm ) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist wannier - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine wannier_bcast() - !----------------------------------------------------------------------- - ! - use io_global, only: ionode_id - use mp, only: mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - call mp_bcast( wf_efield, ionode_id, intra_image_comm ) - call mp_bcast( wf_switch, ionode_id, intra_image_comm ) - call mp_bcast( sw_len, ionode_id, intra_image_comm ) - call mp_bcast( efx0, ionode_id, intra_image_comm ) - call mp_bcast( efy0, ionode_id, intra_image_comm ) - call mp_bcast( efz0, ionode_id, intra_image_comm ) - call mp_bcast( efx1, ionode_id, intra_image_comm ) - call mp_bcast( efy1, ionode_id, intra_image_comm ) - call mp_bcast( efz1, ionode_id, intra_image_comm ) - call mp_bcast( wfsd, ionode_id, intra_image_comm ) - call mp_bcast( wfdt, ionode_id, intra_image_comm ) - call mp_bcast( maxwfdt, ionode_id, intra_image_comm ) - call mp_bcast( wf_q, ionode_id, intra_image_comm ) - call mp_bcast( wf_friction, ionode_id, intra_image_comm ) - call mp_bcast( nit, ionode_id, intra_image_comm ) - call mp_bcast( nsd, ionode_id, intra_image_comm ) - call mp_bcast( nsteps, ionode_id, intra_image_comm ) - call mp_bcast( tolw, ionode_id, intra_image_comm ) - call mp_bcast( adapt, ionode_id, intra_image_comm ) - call mp_bcast( calwf, ionode_id, intra_image_comm ) - call mp_bcast( nwf, ionode_id, intra_image_comm ) - call mp_bcast( wffort, ionode_id, intra_image_comm ) - call mp_bcast( writev, ionode_id, intra_image_comm ) -!================================================================= -!exx_wf related - call mp_bcast( exx_neigh, ionode_id, intra_image_comm ) - call mp_bcast( exx_poisson_eps, ionode_id, intra_image_comm ) - call mp_bcast( exx_dis_cutoff, ionode_id, intra_image_comm ) - call mp_bcast( exx_ps_rcut_self, ionode_id, intra_image_comm ) - call mp_bcast( exx_ps_rcut_pair, ionode_id, intra_image_comm ) - call mp_bcast( exx_me_rcut_self, ionode_id, intra_image_comm ) - call mp_bcast( exx_me_rcut_pair, ionode_id, intra_image_comm ) - call mp_bcast( exx_use_cube_domain, ionode_id, intra_image_comm ) - call mp_bcast( vnbsp, ionode_id, intra_image_comm ) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------------=! - ! - ! broadcast variables values for namelist wannier_new - ! - !=----------------------------------------------------------------------------=! - ! - !---------------------------------------------------------------------- - subroutine wannier_ac_bcast() - !---------------------------------------------------------------------- - ! - use io_global, only: ionode_id - use mp, only: mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - ! - call mp_bcast( plot_wannier,ionode_id, intra_image_comm ) - call mp_bcast( use_energy_int,ionode_id, intra_image_comm ) - call mp_bcast( print_wannier_coeff,ionode_id, intra_image_comm ) - call mp_bcast( nwan, ionode_id, intra_image_comm ) - call mp_bcast( plot_wan_num,ionode_id, intra_image_comm ) - call mp_bcast( plot_wan_spin,ionode_id, intra_image_comm ) -! call mp_bcast( wan_data,ionode_id, intra_image_comm ) - call mp_bcast( constrain_pot, ionode_id, intra_image_comm ) - return - ! - end subroutine - - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist control - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine control_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' control_checkin ' - integer :: i - logical :: allowed = .false. - ! - ! - do i = 1, size( calculation_allowed ) - if( trim(calculation) == calculation_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore( sub_name, ' calculation "'// & - & trim(calculation)//'" not allowed ',1) - if( ndr < 50 ) & - call errore( sub_name,' ndr out of range ', 1 ) - if( ndw > 0 .and. ndw < 50 ) & - call errore( sub_name,' ndw out of range ', 1 ) - if( nstep < 0 ) & - call errore( sub_name,' nstep out of range ', 1 ) - if( iprint < 1 ) & - call errore( sub_name,' iprint out of range ', 1 ) - - if( prog == 'pw' ) then - if( isave > 0 ) & - call infomsg( sub_name,' isave not used in pw ' ) - else - if( isave < 1 ) & - call errore( sub_name,' isave out of range ', 1 ) - end if - - if( dt < 0.0_dp ) & - call errore( sub_name,' dt out of range ', 1 ) - if( max_seconds < 0.0_dp ) & - call errore( sub_name,' max_seconds out of range ', 1 ) - - if( ekin_conv_thr < 0.0_dp ) then - if( prog == 'pw' ) then - call infomsg( sub_name,' ekin_conv_thr not used in pw ') - else - call errore( sub_name,' ekin_conv_thr out of range ', 1 ) - end if - end if - - if( etot_conv_thr < 0.0_dp ) & - call errore( sub_name,' etot_conv_thr out of range ', 1 ) - if( forc_conv_thr < 0.0_dp ) & - call errore( sub_name,' forc_conv_thr out of range ', 1 ) - if( prog == 'cp' ) then - if( dipfield ) & - call infomsg( sub_name,' dipfield not yet implemented ') - if( lberry ) & - call infomsg( sub_name,' lberry not implemented yet ') - if( gdir /= 0 ) & - call infomsg( sub_name,' gdir not used ') - if( nppstr /= 0 ) & - call infomsg( sub_name,' nppstr not used ') - end if - ! - if( prog == 'pw' .and. trim( restart_mode ) == 'reset_counters' ) then - call infomsg ( sub_name, ' restart_mode == reset_counters' // & - & ' not implemented in pw ' ) - end if - ! - if( refg < 0 ) & - call errore( sub_name, ' wrong table interval refg ', 1 ) - ! - if( ( prog == 'cp' ) .and. ( trim(memory) == 'small' ) .and. wf_collect ) & - call errore( sub_name, ' wf_collect = .true. is not allowed with memory = small ', 1 ) - - allowed = .false. - do i = 1, size( memory_allowed ) - if( trim(memory) == memory_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore(sub_name, ' memory "' // trim(memory)//'" not allowed',1) - ! tb - if ( gate .and. tefield .and. (.not. dipfield) ) & - call errore(sub_name, ' gate cannot be used with tefield if dipole correction is not active', 1) - if ( gate .and. dipfield .and. (.not. tefield) ) & - call errore(sub_name, ' dipole correction is not active if tefield = .false.', 1) - - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist system - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine system_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' system_checkin ' - integer :: i - logical :: allowed - ! - ! - if( ( ibrav /= 0 ) .and. (celldm(1) == 0.0_dp) .and. ( a == 0.0_dp ) ) & - call errore( ' iosys ', & - & ' invalid lattice parameters ( celldm or a )', 1 ) - ! - if( nat < 0 ) & - call errore( sub_name ,' nat less than zero ', max( nat, 1) ) - ! - if( ntyp < 0 ) & - call errore( sub_name ,' ntyp less than zero ', max( ntyp, 1) ) - if( ntyp < 0 .or. ntyp > nsx ) & - call errore( sub_name , & - & ' ntyp too large, increase nsx ', max( ntyp, 1) ) - ! - if( nspin < 1 .or. nspin > 4 .or. nspin == 3 ) & - call errore( sub_name ,' nspin out of range ', max(nspin, 1 ) ) - ! - if( ecutwfc < 0.0_dp ) & - call errore( sub_name ,' ecutwfc out of range ',1) - if( ecutrho < 0.0_dp ) & - call errore( sub_name ,' ecutrho out of range ',1) - ! - if( prog == 'cp' ) then - if( degauss /= 0.0_dp ) & - call infomsg( sub_name ,' degauss is not used in cp ') - end if - ! - if( ecfixed < 0.0_dp ) & - call errore( sub_name ,' ecfixed out of range ',1) - if( qcutz < 0.0_dp ) & - call errore( sub_name ,' qcutz out of range ',1) - if( q2sigma < 0.0_dp ) & - call errore( sub_name ,' q2sigma out of range ',1) - if( prog == 'cp' ) then - if( any(starting_magnetization /= sm_not_set ) ) & - call infomsg( sub_name ,& - & ' starting_magnetization is not used in cp ') - if( la2f ) & - call infomsg( sub_name ,' la2f is not used in cp ') - if( any(hubbard_alpha /= 0.0_dp) ) & - call infomsg( sub_name ,' hubbard_alpha is not used in cp ') - if( nosym ) & - call infomsg( sub_name ,' nosym not implemented in cp ') - if( nosym_evc ) & - call infomsg( sub_name ,' nosym_evc not implemented in cp ') - if( noinv ) & - call infomsg( sub_name ,' noinv not implemented in cp ') - end if - ! - ! ... control on sic variables - ! - if ( sic /= 'none' ) then - ! - if (sic_epsilon > 1.0_dp ) & - call errore( sub_name, & - & ' invalid sic_epsilon, greater than 1.',1 ) - if (sic_epsilon < 0.0_dp ) & - call errore( sub_name, & - & ' invalid sic_epsilon, less than 0 ',1 ) - if (sic_alpha > 1.0_dp ) & - call errore( sub_name, & - & ' invalid sic_alpha, greater than 1.',1 ) - if (sic_alpha < 0.0_dp ) & - call errore( sub_name, & - & ' invalid sic_alpha, less than 0 ',1 ) - ! - if ( .not. force_pairing ) & - call errore( sub_name, & - & ' invalid force_pairing with sic activated', 1 ) - if ( nspin /= 2 ) & - call errore( sub_name, & - & ' invalid nspin with sic activated', 1 ) - if ( tot_magnetization /= 1._dp ) & - call errore( sub_name, & - & ' invalid tot_magnetization_ with sic activated', 1 ) - ! - endif - ! - ! ... control on exx variables - ! - do i = 1, size( exxdiv_treatment_allowed ) - if( trim(exxdiv_treatment) == exxdiv_treatment_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) call errore(sub_name, & - ' invalid exxdiv_treatment: '//trim(exxdiv_treatment), 1 ) - ! - if ( trim(exxdiv_treatment) == "yukawa" .and. yukawa <= 0.0 ) & - call errore(sub_name, ' invalid value for yukawa', 1 ) - ! - if ( trim(exxdiv_treatment) == "vcut_ws" .and. ecutvcut <= 0.0 ) & - call errore(sub_name, ' invalid value for ecutvcut', 1 ) - ! - if ( x_gamma_extrapolation .and. ( trim(exxdiv_treatment) == "vcut_ws" .or. & - trim(exxdiv_treatment) == "vcut_spherical" ) ) & - call errore(sub_name, ' x_gamma_extrapolation cannot be used with vcut', 1 ) - ! - ! tb - gate check - ! - if ( gate .and. tot_charge == 0 ) & - call errore(sub_name, ' charged plane (gate) to compensate tot_charge of 0', 1) - return - ! - ! ... control on fcp variables - ! - allowed = .false. - do i = 1, size(fcp_relax_allowed) - if( trim(fcp_relax) == fcp_relax_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore(sub_name, ' fcp_relax '''//trim(fcp_relax)//''' not allowed ', 1) - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist electrons - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine electrons_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' electrons_checkin ' - integer :: i - logical :: allowed = .false. - ! - ! - do i = 1, size(electron_dynamics_allowed) - if( trim(electron_dynamics) == & - electron_dynamics_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore( sub_name, ' electron_dynamics "'//& - & trim(electron_dynamics)//'" not allowed ',1) - if( emass <= 0.0_dp ) & - call errore( sub_name, ' emass less or equal 0 ',1) - if( emass_cutoff <= 0.0_dp ) & - call errore( sub_name, ' emass_cutoff less or equal 0 ',1) - if( ortho_eps <= 0.0_dp ) & - call errore( sub_name, ' ortho_eps less or equal 0 ',1) - if( ortho_max < 1 ) & - call errore( sub_name, ' ortho_max less than 1 ',1) - if( fnosee <= 0.0_dp ) & - call errore( sub_name, ' fnosee less or equal 0 ',1) - if( ekincw <= 0.0_dp ) & - call errore( sub_name, ' ekincw less or equal 0 ',1) - if( occupation_constraints ) & - call errore( sub_name, ' occupation_constraints not yet implemented ',1) - -! - return - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist ions - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine ions_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' ions_checkin ' - integer :: i - logical :: allowed = .false. - ! - ! - allowed = .false. - do i = 1, size(ion_dynamics_allowed) - if( trim(ion_dynamics) == ion_dynamics_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore( sub_name, ' ion_dynamics "'// & - & trim(ion_dynamics)//'" not allowed ',1) - if( tempw <= 0.0_dp ) & - call errore( sub_name,' tempw out of range ',1) - if( fnosep( 1 ) <= 0.0_dp ) & - call errore( sub_name,' fnosep out of range ',1) - if( nhpcl > nhclm ) & - call infomsg ( sub_name,' nhpcl should be less than nhclm') - if( nhpcl < 0 ) & - call infomsg ( sub_name,' nhpcl out of range ') - if( ion_nstepe <= 0 ) & - call errore( sub_name,' ion_nstepe out of range ',1) - if( ion_maxstep < 0 ) & - call errore( sub_name,' ion_maxstep out of range ',1) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist cell - ! - !=----------------------------------------------------------------------=! - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine cell_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' cell_checkin ' - integer :: i - logical :: allowed = .false. - ! - ! - do i = 1, size(cell_dynamics_allowed) - if( trim(cell_dynamics) == & - cell_dynamics_allowed(i) ) allowed = .true. - end do - if( .not. allowed ) & - call errore( sub_name, ' cell_dynamics "'// & - trim(cell_dynamics)//'" not allowed ',1) - if( wmass < 0.0_dp ) & - call errore( sub_name,' wmass out of range ',1) - if( prog == 'cp' ) then - if( cell_factor /= 0.0_dp ) & - call infomsg( sub_name,' cell_factor not used in cp ') - end if - if( cell_nstepe <= 0 ) & - call errore( sub_name,' cell_nstepe out of range ',1) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist wannier - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine wannier_checkin( prog ) - !----------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = 'wannier_checkin' - ! - if ( calwf < 1 .or. calwf > 5 ) & - call errore( sub_name, ' calwf out of range ', 1 ) - ! - if ( wfsd < 1 .or. wfsd > 3 ) & - call errore( sub_name, ' wfsd out of range ', 1 ) ! - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! check input values for namelist wannier_new - ! - !=----------------------------------------------------------------------=! - ! - !---------------------------------------------------------------------- - subroutine wannier_ac_checkin( prog ) - !-------------------------------------------------------------------- - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = 'wannier_new_checkin' - ! - ! - if ( nwan > nwanx ) & - call errore( sub_name, ' nwan out of range ', 1 ) - - if ( plot_wan_num < 0 .or. plot_wan_num > nwan ) & - call errore( sub_name, ' plot_wan_num out of range ', 1 ) - - if ( plot_wan_spin < 0 .or. plot_wan_spin > 2 ) & - call errore( sub_name, ' plot_wan_spin out of range ', 1 ) - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! set values according to the "calculation" variable - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine fixval( prog ) - !----------------------------------------------------------------------- - ! - use constants, only : e2 - ! - implicit none - ! - character(len=2) :: prog ! ... specify the calling program - character(len=20) :: sub_name = ' fixval ' - ! - ! - select case( trim( calculation ) ) - case ('scf', 'ensemble') - if( prog == 'cp' ) then - electron_dynamics = 'damp' - ion_dynamics = 'none' - cell_dynamics = 'none' - end if - case ('nscf', 'bands') - if( prog == 'cp' ) occupations = 'bogus' - if( prog == 'cp' ) electron_dynamics = 'damp' - case ( 'cp-wf' ) - if( prog == 'cp' ) then - electron_dynamics = 'damp' - ion_dynamics = 'damp' - end if - if ( prog == 'pw' ) & - call errore( sub_name, ' calculation ' // & - & trim( calculation ) // ' not implemented ', 1 ) - case ( 'vc-cp-wf' ) - if( prog == 'cp' ) then - electron_dynamics = 'verlet' - ion_dynamics = 'verlet' - cell_dynamics = 'pr' - else if( prog == 'pw' ) then - call errore( sub_name, ' calculation ' // & - & trim( calculation ) // ' not implemented ', 1 ) - end if - ! -!========================================================================= -!lingzhu kong - case ( 'cp-wf-nscf' ) - if( prog == 'cp' ) then - occupations = 'fixed' - electron_dynamics = 'damp' - ion_dynamics = 'damp' - end if - if ( prog == 'pw' ) & - call errore( sub_name, ' calculation ' // & - & trim( calculation ) // ' not implemented ', 1 ) -!========================================================================= - case ('relax') - if( prog == 'cp' ) then - electron_dynamics = 'damp' - ion_dynamics = 'damp' - else if( prog == 'pw' ) then - ion_dynamics = 'bfgs' - end if - case ( 'md', 'cp' ) - if( prog == 'cp' ) then - electron_dynamics = 'verlet' - ion_dynamics = 'verlet' - else if( prog == 'pw' ) then - ion_dynamics = 'verlet' - end if - case ('vc-relax') - if( prog == 'cp' ) then - electron_dynamics = 'damp' - ion_dynamics = 'damp' - cell_dynamics = 'damp-pr' - else if( prog == 'pw' ) then - ion_dynamics = 'bfgs' - cell_dynamics= 'bfgs' - end if - case ( 'vc-md', 'vc-cp' ) - if( prog == 'cp' ) then - electron_dynamics = 'verlet' - ion_dynamics = 'verlet' - cell_dynamics = 'pr' - else if( prog == 'pw' ) then - ion_dynamics = 'beeman' - end if - ! - case default - ! - call errore( sub_name,' calculation '// & - & trim(calculation)//' not implemented ', 1 ) - ! - end select - ! - if ( prog == 'pw' ) then - ! - if ( calculation == 'nscf' .or. calculation == 'bands' ) then - ! - startingpot = 'file' - startingwfc = 'atomic+random' - ! - else if ( restart_mode == "from_scratch" ) then - ! - startingwfc = 'atomic+random' - startingpot = 'atomic' - ! - else - ! - startingwfc = 'file' - startingpot = 'file' - ! - end if - ! - else if ( prog == 'cp' ) then - ! - startingwfc = 'random' - startingpot = ' ' - ! - end if - ! - if ( trim( sic ) /= 'none' ) then - force_pairing = ( nspin == 2 .and. ( tot_magnetization==0._dp .or. & - tot_magnetization==1._dp ) ) - end if - ! - return - ! - end subroutine - ! - !=----------------------------------------------------------------------=! - ! - ! namelist parsing main routine - ! - !=----------------------------------------------------------------------=! - ! - !----------------------------------------------------------------------- - subroutine read_namelists( prog_, unit ) - !----------------------------------------------------------------------- - ! - ! this routine reads data from standard input and puts them into - ! module-scope variables (accessible from other routines by including - ! this module, or the one that contains them) - ! ---------------------------------------------- - ! - ! ... declare modules - ! - use io_global, only : ionode, ionode_id - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - ! - ! ... declare variables - ! - character(len=*) :: prog_ ! specifies the calling program, allowed: - ! prog = 'pw' pwscf - ! prog = 'cp' cp - ! prog = 'pw+ipi' pwscf + i-pi - ! - integer, intent(in), optional :: unit - ! - ! ... declare other variables - ! - character(len=2) :: prog - integer :: ios - integer :: unit_loc=5 - ! - ! ... end of declarations - ! - ! ---------------------------------------------- - ! - if(present(unit)) unit_loc = unit - ! - prog = prog_(1:2) ! allowed: 'pw' or 'cp' - if( prog /= 'pw' .and. prog /= 'cp' ) & - call errore( ' read_namelists ', ' unknown calling program ', 1 ) - ! - ! ... default settings for all namelists - ! - call control_defaults( prog ) - call system_defaults( prog ) - call electrons_defaults( prog ) - call ions_defaults( prog ) - call cell_defaults( prog ) - ! - ! ... here start reading standard input file - ! - ! - ! ... control namelist - ! - ios = 0 - if( ionode ) then - read( unit_loc, control, iostat = ios ) - end if - call check_namelist_read(ios, unit_loc, "control") - ! - call control_bcast( ) - call control_checkin( prog ) - ! - ! ... fixval changes some default values according to the value - ! ... of "calculation" read in control namelist - ! - call fixval( prog ) - ! - ! ... system namelist - ! - ios = 0 - if( ionode ) then - read( unit_loc, system, iostat = ios ) - end if - call check_namelist_read(ios, unit_loc, "system") - ! - call system_bcast( ) - ! - call system_checkin( prog ) - ! - ! ... electrons namelist - ! - ios = 0 - if( ionode ) then - read( unit_loc, electrons, iostat = ios ) - end if - call check_namelist_read(ios, unit_loc, "electrons") - ! - call electrons_bcast( ) - call electrons_checkin( prog ) - ! - ! ... ions namelist - must be read only if ionic motion is expected, - ! ... or if code called by i-pi via run_driver - ! - ios = 0 - if ( ionode ) then - if ( ( trim( calculation ) /= 'nscf' .and. & - trim( calculation ) /= 'bands' ) .or. & - ( trim( prog_ ) == 'pw+ipi' ) ) then - read( unit_loc, ions, iostat = ios ) - end if - ! - ! scf might (optionally) have &ions :: ion_positions = 'from_file' - ! - if ( (ios /= 0) .and. trim( calculation ) == 'scf' ) then - ! presumably, not found: rewind the file pointer to the location - ! of the previous present section, in this case electrons - rewind( unit_loc ) - read( unit_loc, electrons, iostat = ios ) - end if - ! - end if - ! - call check_namelist_read(ios, unit_loc, "ions") - ! - call ions_bcast( ) - call ions_checkin( prog ) - ! - ! ... cell namelist - ! - ios = 0 - if( ionode ) then - if( trim( calculation ) == 'vc-relax' .or. & - trim( calculation ) == 'vc-cp' .or. & - trim( calculation ) == 'vc-md' .or. & - trim( calculation ) == 'vc-md' .or. & - trim( calculation ) == 'vc-cp-wf') then - read( unit_loc, cell, iostat = ios ) - end if - end if - call check_namelist_read(ios, unit_loc, "cell") - ! - call cell_bcast() - call cell_checkin( prog ) - ! - ios = 0 - if( ionode ) then - if (tabps) then - read( unit_loc, press_ai, iostat = ios ) - end if - end if - call check_namelist_read(ios, unit_loc, "press_ai") - ! - call press_ai_bcast() - ! - ! ... wannier namelist - ! - call wannier_defaults( prog ) - ios = 0 - if( ionode ) then - if( trim( calculation ) == 'cp-wf' .or. & - trim( calculation ) == 'vc-cp-wf' .or. & - trim( calculation ) == 'cp-wf-nscf') then - read( unit_loc, wannier, iostat = ios ) - end if - end if - call check_namelist_read(ios, unit_loc, "wannier") - ! - call wannier_bcast() - call wannier_checkin( prog ) - ! - ! ... wannier_new namelist - ! - call wannier_ac_defaults( prog ) - ios = 0 - if( ionode ) then - if( use_wannier ) then - read( unit_loc, wannier_ac, iostat = ios ) - end if - end if - call check_namelist_read(ios, unit_loc, "wannier_ac") - ! - call wannier_ac_bcast() - call wannier_ac_checkin( prog ) - ! - return - ! - end subroutine read_namelists - ! - subroutine check_namelist_read(ios, unit_loc, nl_name) - use io_global, only : ionode, ionode_id - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - ! - implicit none - integer,intent(in) :: ios, unit_loc - character(len=*) :: nl_name - character(len=512) :: line - integer :: ios2 - ! - if( ionode ) then - ios2=0 - if (ios /=0) then - backspace(unit_loc) - read(unit_loc,'(a512)', iostat=ios2) line - end if - end if - - call mp_bcast( ios2, ionode_id, intra_image_comm ) - if( ios2 /= 0 ) then - call errore( ' read_namelists ', ' could not find namelist &'//trim(nl_name), 2) - endif - ! - call mp_bcast( ios, ionode_id, intra_image_comm ) - call mp_bcast( line, ionode_id, intra_image_comm ) - if( ios /= 0 ) then - call errore( ' read_namelists ', & - ' bad line in namelist &'//trim(nl_name)//& - ': "'//trim(line)//'" (error could be in the previous line)',& - 1 ) - end if - ! - end subroutine check_namelist_read - ! -end module read_namelists_module diff --git a/src/temp.f90 b/src/temp.f90 deleted file mode 100644 index c86a7fb..0000000 --- a/src/temp.f90 +++ /dev/null @@ -1,287 +0,0 @@ -! -! -! ... subroutine field_count: accepts two string (one of them is optional) -! and one integer and count the number of fields -! in the string separated by a blank or a tab -! character. if the optional string is specified -! (it has anyway len=1) it is assumed as the -! separator character. -! ignores any character following the exclamation -! mark (fortran comment) -! -! ... subroutine con_cam: counts the number of fields in a string -! separated by the optional character -! -! ... subroutine field_compare: accepts two strings and one integer. counts the -! fields contained in the first string and -! compares it with the integer. -! if they are less than the integer calls the -! routine error and show by the second string the -! name of the field where read-error occurred. -! -! -!---------------------------------------------------------------------------- -module parser - !---------------------------------------------------------------------------- - ! - integer, parameter :: stdin = 5 ! unit connected to standard input - integer :: stdout = 6 ! unit connected to standard output - - integer, parameter :: dp = selected_real_kind(16,200) - ! - private - ! - public :: parse_unit, field_count, read_line, get_field - public :: version_parse, version_compare - ! - integer :: parse_unit = 5 ! normally 5, but can be set otherwise - ! - contains - ! - ! - !-------------------------------------------------------------------------- - subroutine field_count( num, line, car ) - !-------------------------------------------------------------------------- - ! - implicit none - ! - integer, intent(out) :: num - character(len=*), intent(in) :: line - character(len=1), optional, intent(in) :: car - character(len=1) :: sep1, sep2 - integer :: j - ! - ! - num = 0 - ! - if ( .not. present(car) ) then - ! - sep1 = char(32) ! ... blank character - sep2 = char(9) ! ... tab character - ! - do j = 2, max( len( line ), 256 ) - ! - if ( line(j:j) == '!' .or. line(j:j) == char(0) ) then - ! - if ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) then - ! - num = num + 1 - ! - end if - ! - exit - ! - end if - ! - if ( ( line(j:j) == sep1 .or. line(j:j) == sep2 ) .and. & - ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) ) then - ! - num = num + 1 - ! - end if - ! - end do - ! - else - ! - sep1 = car - ! - do j = 2, max( len( line ), 256 ) - ! - if ( line(j:j) == '!' .or. & - line(j:j) == char(0) .or. line(j:j) == char(32) ) then - ! - if ( line(j-1:j-1) /= sep1 ) num = num + 1 - ! - exit - ! - end if - ! - if ( line(j:j) == sep1 .and. line(j-1:j-1) /= sep1 ) num = num + 1 - ! - end do - ! - end if - ! - return - ! - end subroutine field_count - ! - ! - !-------------------------------------------------------------------------- - subroutine read_line( line, nfield, field, end_of_file, error ) - !-------------------------------------------------------------------------- - ! - use mp, only : mp_bcast - use mp_images, only : intra_image_comm - use io_global, only : ionode, ionode_id - ! - implicit none - ! - character(len=*), intent(out) :: line - character(len=*), optional, intent(in) :: field - integer, optional, intent(in) :: nfield - logical, optional, intent(out) :: end_of_file, error - logical :: tend, terr - ! - ! - if( len( line ) < 256 ) then - call errore(' read_line ', ' input line too short ', max(len(line),1) ) - end if - ! - tend = .false. - terr = .false. - if ( ionode ) then -30 read (parse_unit, fmt='(a256)', err=15, end=10) line - if( line == ' ' .or. line(1:1) == '#' ) go to 30 - go to 20 -10 tend = .true. - go to 20 -15 terr = .true. -20 continue - end if - ! - call mp_bcast( tend, ionode_id, intra_image_comm ) - call mp_bcast( terr, ionode_id, intra_image_comm ) - call mp_bcast( line, ionode_id, intra_image_comm ) - ! - if( present(end_of_file) ) then - end_of_file = tend - else if( tend ) then - call infomsg(' read_line ', ' end of file ' ) - end if - if( present(error) ) then - error = terr - else if( terr ) then - call infomsg(' read_line ', ' read error ' ) - end if - if( present(field) .and. .not.(tend.or.terr) ) & - &call field_compare( line, nfield, field ) - ! - end subroutine read_line - ! - ! - !-------------------------------------------------------------------------- - subroutine field_compare( str, nf, var ) - !-------------------------------------------------------------------------- - ! - implicit none - ! - character(len=*), intent(in) :: var - integer, intent(in) :: nf - character(len=*), intent(in) :: str - integer :: nc - ! - call field_count( nc, str ) - ! - if( nc < nf ) & - call errore( ' field_compare ', & - & ' wrong number of fields: ' // trim( var ), 1 ) - ! - return - ! - end subroutine field_compare - ! - ! - !-------------------------------------------------------------------------- - subroutine con_cam(num, line, car) - !-------------------------------------------------------------------------- - character(len=*) :: line - character(len=1) :: sep - character(len=1), optional :: car - integer :: num, j - - num = 0 - if (len(line) .gt. 256 ) then - write( stdout,*) 'riga ', line - write( stdout,*) 'lunga ', len(line) - num = -1 - return - end if - - write( stdout,*) '1riga ', line - write( stdout,*) '1lunga ', len(line) - if ( .not. present(car) ) then - sep=char(32) !char(32) is the blank character - else - sep=car - end if - - do j=2, max(len(line),256) - if ( line(j:j) == '!' .or. line(j:j) == char(0)) then - return - end if - if ( (line(j:j) .eq. sep) .and. & - (line(j-1:j-1) .ne. sep) ) then - num = num + 1 - end if - end do - return - end subroutine con_cam - ! - !-------------------------------------------------------------------------- - subroutine get_field(n, field, str, sep) - !-------------------------------------------------------------------------- - ! extract whitespace-separated nth block from string - implicit none - integer,intent(in) :: n - character(len=*),intent(out) :: field - character(len=*),intent(in) :: str - character(len=1),optional,intent(in) :: sep - integer :: i,j,z ! block start and end - integer :: k ! block counter - character(len=1) :: sep1, sep2 - !print*, "------------- parser start -------------" - !print '(3a)', "string: -->", str,"<--" - if(present(sep)) then - sep1 = sep - sep2 = sep ! redundant, but easy - else - sep1 = char(32) ! ... blank character - sep2 = char(9) ! ... tab char - endif - ! - k = 1 ! counter for the required block - ! - do i = 1,len(str) - ! look for the beginning of the required block - z = max(i-1,1) - !print '(2a1,3i4,2l)', str(i:i), str(z:z), i,z,k,n,& - ! (str(i:i) == sep1 .or. str(i:i) == sep2), (str(z:z) /= sep1 .and. str(z:z) /= sep2) - if( k == n) exit - if( (str(i:i) == sep1 .or. str(i:i) == sep2) & - .and. & - (str(z:z) /= sep1 .and. str(z:z) /= sep2) & - ) & - k = k+1 - enddo - ! - !print*, "i found: ",i - do j = i,len(str) - ! look for the beginning of the next block - z = max(j-1,1) - if( (str(j:j) == sep1 .or. str(j:j) == sep2) & - .and. & - (str(z:z) /= sep1 .and. str(z:z) /= sep2) & - ) & - k = k+1 - if( k >n) exit - enddo - !print*, "j found: ",j - ! - if (j <= len(str)) then - ! if we are here, the reqired block was followed by a separator - ! and another field, we have to trash one char (a separator) - field = trim(adjustl(str(i:j-1))) - !print*, "taking: ",i,j-2 - else - ! if we are here, it was the last block in str, we have to take - ! all the remaining chars - field = trim(adjustl(str(i:len(str)))) - !print*, "taking from ",i - endif - !print*, "------------- parser end -------------" - - end subroutine get_field - -end module parser diff --git a/src/test-champ.inp b/src/test-champ.inp new file mode 100644 index 0000000..8bfa630 --- /dev/null +++ b/src/test-champ.inp @@ -0,0 +1,47 @@ +title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" + +%block general + pool_directory pool + pseudopotential BFD + basis BFD-T-normf0 +%endblock + + +%block sample + max_iteration 3 + Energy_Cutoff 500.0 eV + float_value 3.14e10 + filename 'sample read input.txt' + phonon-energy 344 cm**-1 +%endblock + +molecule caffeine.xyz + + +%include pool/BFD-T.bfinfo + + +# Comments start with a '#' Can be included anywhere + +#%include TZ_1M_500.det +#%include jastrow_good_b3lyp.0 + +%block optimization_flags + optimize_wavefunction true + optimize_ci T + optimize_jastrow yes + optimize_orbitals 0 +%endblock + + +nextorb 280 +nblk_max 200 +nopt_iter 2 + +sr_tau 1.023 +sr_eps 0.001 +sr_adiag 0.05 +energy_tol 0.0 + + + diff --git a/src/vmc.inp b/src/vmc.inp new file mode 100644 index 0000000..eedd0f4 --- /dev/null +++ b/src/vmc.inp @@ -0,0 +1,36 @@ +&general title 'butadiene' +&general pool ./pool +&general pseudopot BFD +&general basis BFD-T-normf0 + +load $(general:pool)/geometry.0 +load $(general:pool)/global.inp +load $(general:pool)/BFD-T.bfinfo + +load ./TZ_1M_500.det +load ./TZ_1M_15k.orb +load ./jastrow_good_b3lyp.0 + +&optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1 +&optwf method sr_n multiple_adiag 0 +&optwf ncore 0 nextorb 280 no_active 0 +&optwf nblk_max 200 nopt_iter 2 +&optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01 +&optwf isample_cmat 0 energy_tol 0.0 + +load cas1010.sym + +jasderiv +4 4 5 0 0 0 0 nparma,nparmb,nparmc,nparmf + 3 4 5 6 (iwjasa(iparm),iparm=1,nparma) + 3 4 5 6 (iwjasa(iparm),iparm=1,nparma) +2 3 4 5 6 (iwjasb(iparm),iparm=1,nparmb) +3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc) +3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc) +end + +&blocking_vmc nstep 20 nblk 200 nblkeq 1 nconf_new 0 +&blocking_dmc nstep 250 nblk 50 nblkeq 1 nconf 100 nconf_new 0 + +&dmc tau 0.05 etrial -10.0 +&dmc icasula -1